# Isostar Scatter Plot example_istr chemdig rzepa # Number_Of_Central_Group_Atoms: 13 # Number_Of_Contact_Group_Atoms: 1 # Number_Of_Flexible_Atoms: 0 # Central_Group_Name: Cytosine # Contact_Group_Name: Any atom # Target_Atoms: 7 14 # Data_Source: CSD # Slider : 50 -26 14 14 14 14 14 14 14 14 # Slider : 14 14 14 14 14 14 14 14 14 14 # Slider : 14 14 15 15 16 17 17 18 18 18 # Slider : 18 18 18 19 21 21 22 22 24 25 # Slider : 25 25 27 27 31 32 34 34 35 36 # Slider : 39 42 44 44 48 50 50 55 56 59 # Slider : 60 61 64 66 71 72 73 73 75 76 # Slider : 77 78 79 80 81 82 85 86 87 # Contour_Probes: Probe TY14 -centroid 1 # Average_Density: unknown # Contact_Bonds: No @MOLECULE test9.cor 87 13 SMALL NO_CHARGES @ATOM 1 N -0.072 -1.361 0.000 N.2 2 C 1.263 -1.125 0.000 C.2 3 N 1.724 0.191 0.000 N.3 4 C 0.842 1.231 0.000 C.2 5 C -0.482 1.013 0.000 C.2 6 C -0.925 -0.337 0.000 C.2 7 N -2.233 -0.611 0.000 N.3 8 H -2.545 -1.561 0.000 H 9 H -2.905 0.123 0.000 H 10 O 2.089 -2.048 0.000 O.2 11 C 3.175 0.435 0.000 C.3 12 H -1.189 1.825 0.000 H 13 H 1.257 2.224 0.000 H 14 H35 -2.035 -0.108 2.383 H 15 H102 -1.604 -0.883 2.639 H 16 C6 -2.154 -0.557 3.052 C.3 17 C2 -2.652 -0.009 3.121 C.3 18 H5 -1.792 -0.344 2.699 H 19 H82 -2.192 -0.828 2.771 H 20 C13 -2.315 0.146 3.207 C.3 21 H7 -2.843 -0.138 2.620 H 22 C8 -3.330 -1.532 2.920 C.3 23 H11 -2.258 -0.280 2.791 H 24 H1' -1.874 -0.813 2.784 H 25 C23 -2.742 -1.163 3.288 C.3 26 H1222 -2.945 -1.459 2.645 H 27 C12 -2.221 -1.027 3.318 C.3 28 C18 -1.660 -0.244 3.247 C.3 29 C4 -2.069 -1.165 3.374 C.3 30 H9 -1.368 -0.871 2.718 H 31 C1 -2.224 0.405 3.296 C.3 32 C6 -1.745 -0.915 3.379 C.3 33 H91 -1.584 -0.844 2.794 H 34 H14 -2.792 -0.263 2.806 H 35 C6 -1.556 -1.109 3.334 C.3 36 N12 -1.037 -1.212 3.008 N.3 37 C2 -1.793 0.299 3.333 C.3 38 H15 -1.646 0.231 2.832 H 39 N1 -2.901 -0.494 3.266 N.3 40 C7 -2.219 -0.973 3.470 C.3 41 N6 -2.325 -0.026 3.271 N.3 42 C1 -2.127 0.665 3.251 C.3 43 C5 -1.978 -1.112 3.530 C.3 44 C9 -2.028 -1.104 3.473 C.3 45 C6 -1.648 -0.151 3.595 C.3 46 C6 -1.179 -0.680 3.310 C.3 47 C17 -1.599 -0.110 3.347 C.3 48 C5 -2.465 -0.762 3.421 C.3 49 C28 -2.360 0.056 3.404 C.3 50 C8 -2.510 -0.043 3.445 C.3 51 H17 -2.660 -0.933 2.982 H 52 C6 -1.263 -0.817 3.423 C.3 53 N33 -1.413 -0.921 3.292 N.3 54 C9 -2.421 -0.898 3.479 C.3 55 H11 -1.140 -1.525 2.571 H 56 H10 -1.491 -0.478 2.874 H 57 O1 -1.401 -0.526 3.312 O.3 58 N1 -2.633 0.129 3.320 N.3 59 N54 -1.941 -2.383 2.867 N.3 60 H22 -1.493 0.237 2.909 H 61 N1 -2.067 0.344 3.252 N.3 62 C2 -1.432 0.212 3.346 C.3 63 C5 -1.571 -0.935 3.502 C.3 64 C9 -2.374 -0.504 3.500 C.3 65 C111 -2.266 -1.043 3.592 C.3 66 C12 -1.764 -0.239 3.503 C.3 67 N1 -2.445 -0.065 3.394 N.3 68 C1 -2.395 -2.056 3.373 C.3 69 O2 -1.434 -0.212 3.295 O.3 70 C16 -1.807 -0.212 3.513 C.3 71 C24 -3.061 -0.476 3.481 C.3 72 H8 -1.341 -0.426 3.028 H 73 N1 -1.325 -1.035 3.407 N.3 74 C9 -3.035 0.089 3.449 C.3 75 N1 -3.342 1.525 2.645 N.3 76 H7 -3.139 -0.302 2.946 H 77 C4 -1.768 0.170 3.623 C.3 78 H8 -1.455 -0.494 3.106 H 79 N3 -3.147 0.028 3.385 N.3 80 H6 -2.878 -0.173 3.152 H 81 C7 -3.661 -0.074 3.438 C.3 82 H21 -2.735 -0.851 3.162 H 83 H6 -2.879 -0.497 3.268 H 84 H2' -2.879 -0.497 3.268 H 85 H3 -2.718 -0.645 3.226 H 86 C10 -1.055 -0.967 3.569 C.3 87 H7 -1.770 -0.995 3.145 H @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 2 5 5 6 1 6 1 6 2 7 6 7 1 8 7 8 1 9 7 9 1 10 2 10 2 11 3 11 1 12 5 12 1 13 4 13 1 @SET CENTRAL STATIC ATOMS **** central group 13 1 2 3 4 5 6 7 8 9 10 11 12 13 Set1 DYNAMIC ATOMS **** Distance based atom shell {sphere({Central},1.80)} Set2 DYNAMIC ATOMS **** Distance based atom shell {sphere({Central},2.10)} Set3 DYNAMIC ATOMS **** Distance based atom shell {sphere({Central},2.40)} Set4 DYNAMIC ATOMS **** Distance based atom shell {sphere({Central},2.70)} Set5 DYNAMIC ATOMS **** Distance based atom shell {sphere({Central},3.00)} Set6 DYNAMIC ATOMS **** Distance based atom shell {sphere({Central},3.30)} Set7 DYNAMIC ATOMS **** Distance based atom shell {sphere({Central},3.60)} Set8 DYNAMIC ATOMS **** Distance based atom shell {sphere({Central},3.90)} Set9 DYNAMIC ATOMS **** Distance based atom shell {sphere({Central},4.20)} Set10 DYNAMIC ATOMS **** Distance based atom shell {sphere({Central},4.50)} #ISOSTAR_SYMM #EL 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 -1.0000 #ISOSTAR_ENDSYM # Mean:0 # Mean:0 # Mean:0 # Mean:0 # Mean:0 # Mean:0 # Mean:0 # Mean:0 # Mean:0 # Mean:0 # Mean:0 # Mean:0 # Mean:0 # KUBHEU: 1 0 0 0 0 1 0 0 0 0 1 0:N2 C13 N1 C16 C15 C14 N3 H2 H3 O2 C11 H1 H4 : H35:-26 # BUDWAY10: -1 0 0 12 0 -1 0 12 0 0 -1 12:N3' C2' N1' C6' C5' C4' N4' H41 H42 O2' C1' H5' H6' : H102:-6 # BOFWOI: -1 0 0 -6 0 -1 0 0 0 0 1 6:N3 C2 N1 C6 C5 C4 N4 H2 H1 O2 C1' H3 H4 : C6:-4 # ARBCYT10: 1 0 0 -6 0 -1 0 18 0 0 -1 0:N2 C2 N1 C9 C7 C5 N3 H7 H8 O2 C1 H6 H1 : C2:-3 # JIKHOA: 1 0 0 12 0 1 0 12 0 0 1 0:N2 C1 N1 C4 C3 C2 N3 H12 H11 O1 C5 H10 H9 : H5:-1 # CIMJEN: -1 0 0 0 0 -1 0 0 0 0 -1 0:N3 C2 N1 C6 C5 C4 N4 H42 H41 O2 C7 H5 H6 : H82:5 # JIKHOA: 1 0 0 12 0 1 0 12 0 0 1 -12:N2 C1 N1 C4 C3 C2 N3 H12 H11 O1 C5 H10 H9 : C13:6 # WIPWIB: -1 0 0 6 0 1 0 -6 0 0 -1 12:N2 C6 N1 C9 C8 C7 N3 H8 H9 O3 C1 H10 H11 : H7:6 # FIKHOW: -1 0 0 12 0 1 0 -6 0 0 -1 12:N2 C1 N1 C4 C3 C2 N3 H2 H1 O1 C5 H3 H4 : C8:8 # FIKHOW: -1 0 0 12 0 1 0 -6 0 0 -1 0:N5 C10 N4 C13 C12 C11 N6 H13 H12 O5 C14 H14 H15 : H11:10 # CUPYUH: -1 0 0 12 0 1 0 6 0 0 -1 -12:N3 C2 N1 C6 C5 C4 N4 H14 H24 O2 C1' H5 H6 : H1':10 # BARZOJ: -1 0 0 0 0 -1 0 12 0 0 -1 0:N33 C23 N13 C63 C53 C43 N43 H432 H431 O23 C13 H53 H63 : C23:11 # BAGXIQ01: -1 0 0 0 0 1 0 -6 0 0 -1 6:N3 C2 N1 C6 C5 C4 N4 H41 H42 O2 C1' H5 H6 : H1222:14 # WIPWIB: -1 0 0 18 0 1 0 6 0 0 -1 0:N5 C15 N4 C18 C17 C16 N6 H20 H19 O6 C10 H21 H22 : C12:14 # CYTCYP20: -1 0 0 0 0 1 0 6 0 0 -1 0:N3 C3 N1 C17 C13 C9 N5 H3 H2 O4 C1 H21 H22 : C18:16 # CYTIDI02: 1 0 0 0 0 1 0 0 0 0 1 -12:N2 C1 N1 C4 C3 C2 N3 H4 H3 O1 C5 H1 H2 : C4:16 # KUBHEU: 1 0 0 0 0 1 0 0 0 0 1 0:N5 C29 N4 C32 C31 C30 N6 H11 H12 O4 C27 H27 H14 : H9:16 # JUHLAZ: 1 0 0 0 0 1 0 0 0 0 1 -12:N2 C1 N1 C4 C3 C2 N3 H3 H2 O1 C5 H4 H5 : C1:16 # BOXGIE: 1 0 0 -6 0 -1 0 6 0 0 -1 0:N3 C2 N1 C6 C5 C4 N4 H24 H14 O2 C1' H5 H6 : C6:17 # EGMCYT10: 1 0 0 0 0 1 0 0 0 0 1 0:N3 C2 N1 C6 C5 C4 N4 H4 H41 O2 C1 H5 H6 : H91:18 # WIPWIB: -1 0 0 18 0 1 0 6 0 0 -1 0:N5 C15 N4 C18 C17 C16 N6 H20 H19 O6 C10 H21 H22 : H14:18 # BOXGIE: 1 0 0 6 0 -1 0 6 0 0 -1 0:N3 C2 N1 C6 C5 C4 N4 H24 H14 O2 C1' H5 H6 : C6:20 # VUYZUK: 1 0 0 0 0 1 0 -12 0 0 1 0:N2 C1 N1 C4 C3 C2 N3 H2 H1 O1 C5 H3 H4 : N12:21 # BESGOV: 1 0 0 0 0 1 0 0 0 0 1 -12:N3 C2 N1 C6 C5 C4 N4 H1 H2 O2 C1' H3 H4 : C2:22 # KUBHEU: 1 0 0 0 0 1 0 -12 0 0 1 0:N5 C29 N4 C32 C31 C30 N6 H11 H12 O4 C27 H27 H14 : H15:22 # KOSNOV: 1 0 0 6 0 -1 0 18 0 0 -1 0:N2 C1 N1 C4 C3 C2 N3 H12 H13 O1 C5 H14 H15 : N1:22 # JIKHOA: 1 0 0 12 0 1 0 12 0 0 1 0:N2 C1 N1 C4 C3 C2 N3 H12 H11 O1 C5 H10 H9 : C7:23 # SIVZUS: -1 0 0 12 0 1 0 -6 0 0 -1 6:N2 C1 N1 C4 C3 C2 N3 H1 H2 O1 C5 H3 H4 : N6:23 # KOSNOV: 1 0 0 6 0 -1 0 18 0 0 -1 0:N2 C1 N1 C4 C3 C2 N3 H12 H13 O1 C5 H14 H15 : C1:23 # CYTIDI10: 1 0 0 0 0 1 0 0 0 0 1 -12:N1 C2 N2 C5 C7 C9 N3 H8 H7 O2 C1 H1 H6 : C5:24 # CYTIDI01: 1 0 0 0 0 1 0 0 0 0 1 -12:N2 C2 N1 C9 C7 C5 N3 H6 H7 O2 C1 H9 H13 : C9:24 # BOFWOI: -1 0 0 -6 0 -1 0 0 0 0 1 -6:N3 C2 N1 C6 C5 C4 N4 H2 H1 O2 C1' H3 H4 : C6:26 # METCYT01: -1 0 0 -12 0 -1 0 12 0 0 -1 -12:N3 C2 N1 C6 C5 C4 N4 H41 H4 O2 C1 H5 H6 : C6:26 # CYTCYP20: -1 0 0 -12 0 1 0 -6 0 0 -1 0:N4 C6 N2 C18 C16 C12 N6 H14 H15 O8 C2 H11 H13 : C17:26 # WIPWIB: -1 0 0 6 0 1 0 -6 0 0 -1 12:N2 C6 N1 C9 C8 C7 N3 H8 H9 O3 C1 H10 H11 : C5:26 # KUBHEU: 1 0 0 0 0 1 0 0 0 0 1 0:N2 C13 N1 C16 C15 C14 N3 H2 H3 O2 C11 H1 H4 : C28:27 # CIMJEN: -1 0 0 0 0 -1 0 0 0 0 -1 0:N3 C2 N1 C6 C5 C4 N4 H42 H41 O2 C7 H5 H6 : C8:27 # SIVZUS: -1 0 0 12 0 1 0 -6 0 0 -1 6:N2 C1 N1 C4 C3 C2 N3 H1 H2 O1 C5 H3 H4 : H17:29 # ARBCYT10: 1 0 0 -6 0 -1 0 6 0 0 -1 0:N2 C2 N1 C9 C7 C5 N3 H7 H8 O2 C1 H6 H1 : C6:29 # BARZOJ: -1 0 0 0 0 -1 0 12 0 0 -1 0:N33 C23 N13 C63 C53 C43 N43 H432 H431 O23 C13 H53 H63 : N33:29 # EGMCYT10: 1 0 0 0 0 1 0 0 0 0 1 0:N3 C2 N1 C6 C5 C4 N4 H4 H41 O2 C1 H5 H6 : C9:29 # FOVXET: 1 0 0 -6 0 1 0 -6 0 0 1 0:N2 C1 N1 C3 C2 C4 N3 H5 H4 O1 C6 H1 H3 : H11:29 # FIKHOW: -1 0 0 12 0 1 0 -6 0 0 -1 12:N2 C1 N1 C4 C3 C2 N3 H2 H1 O1 C5 H3 H4 : H10:30 # JUHLAZ: 1 0 0 0 0 1 0 0 0 0 1 -12:N2 C1 N1 C4 C3 C2 N3 H3 H2 O1 C5 H4 H5 : O1:31 # BOXGIE: 1 0 0 -6 0 -1 0 6 0 0 -1 0:N3 C2 N1 C6 C5 C4 N4 H24 H14 O2 C1' H5 H6 : N1:31 # OMCYTD20: -1 0 0 0 0 1 0 -6 0 0 -1 6:N3 C2 N1 C6 C5 C4 N4 H41 H42 O2 C11 H51 H61 : N54:31 # KUBHEU: 1 0 0 0 0 1 0 12 0 0 1 0:N2 C13 N1 C16 C15 C14 N3 H2 H3 O2 C11 H1 H4 : H22:32 # METCYT01: -1 0 0 -12 0 -1 0 12 0 0 -1 -12:N3 C2 N1 C6 C5 C4 N4 H41 H4 O2 C1 H5 H6 : N1:33 # SIVZUS: -1 0 0 12 0 1 0 6 0 0 -1 6:N5 C10 N4 C13 C12 C11 N6 H16 H17 O6 C14 H18 H19 : C2:34 # XYFCYT10: -1 0 0 12 0 -1 0 24 0 0 1 0:N3 C2 N1 C6 C5 C4 N4 H2 H1 O2 C1' H5 H6 : C5:34 # FIKHOW: -1 0 0 12 0 1 0 -6 0 0 -1 12:N2 C1 N1 C4 C3 C2 N3 H2 H1 O1 C5 H3 H4 : C9:34 # BAGXIQ01: 1 0 0 12 0 1 0 -12 0 0 1 0:N3 C2 N1 C6 C5 C4 N4 H41 H42 O2 C1' H5 H6 : C111:35 # KUBHEU: 1 0 0 0 0 1 0 0 0 0 1 0:N5 C29 N4 C32 C31 C30 N6 H11 H12 O4 C27 H27 H14 : C12:35 # BOXGIE: 1 0 0 6 0 -1 0 6 0 0 -1 0:N3 C2 N1 C6 C5 C4 N4 H24 H14 O2 C1' H5 H6 : N1:36 # CYTCYP20: -1 0 0 0 0 1 0 -6 0 0 -1 0:N4 C6 N2 C18 C16 C12 N6 H14 H15 O8 C2 H11 H13 : C1:36 # ARBCYT10: 1 0 0 -6 0 -1 0 18 0 0 -1 0:N2 C2 N1 C9 C7 C5 N3 H7 H8 O2 C1 H6 H1 : O2:36 # DXCYTD: 1 0 0 0 0 1 0 0 0 0 1 0:N3 C2 N1 C6 C5 C4 N4 H1 H2 O2 C1' H3 H4 : C16:36 # MCYTIM10: 1 0 0 0 0 1 0 0 0 0 1 -12:N3 C2 N1 C6 C5 C4 N4 H41 H42 O2 C1 H5 H6 : C24:36 # GAHHOM: 0 1 0 6 -1 0 0 6 0 0 1 -3:N2 C1 N1 C4 C3 C2 N3 H1 H2 O1 C5 H3 H4 : H8:37 # CYTCYP20: -1 0 0 0 0 1 0 -6 0 0 -1 0:N4 C6 N2 C18 C16 C12 N6 H14 H15 O8 C2 H11 H13 : N1:38 # FIKHOW: -1 0 0 12 0 1 0 -6 0 0 -1 0:N5 C10 N4 C13 C12 C11 N6 H13 H12 O5 C14 H14 H15 : C9:40 # DXCYTD: 1 0 0 0 0 1 0 0 0 0 1 0:N13 C12 N11 C16 C15 C14 N14 H2' H1' O12 C21' H3' H4' : N1:40 # NAGLIQ: -1 0 0 12 0 1 0 -6 0 0 -1 12:N2 C6 N1 C9 C8 C7 N3 H11 H10 O4 C10 H12 H13 : H7:41 # JIKHOA: 1 0 0 -12 0 1 0 -12 0 0 1 12:N5 C10 N4 C13 C12 C11 N6 H23 H24 O4 C14 H22 H21 : C4:42 # GAHHOM01: 0 -1 0 6 1 0 0 6 0 0 1 3:N2 C1 N1 C4 C3 C2 N3 H1 H2 O1 C5 H3 H4 : H8:43 # BESGOV: 1 0 0 0 0 1 0 0 0 0 1 -12:N3 C2 N1 C6 C5 C4 N4 H1 H2 O2 C1' H3 H4 : N3:44 # BOMTAY: 1 0 0 0 0 1 0 -12 0 0 1 0:N3 C2 N1 C6 C5 C4 N4 H42 H41 O2 C1 H5 H6 : H6:45 # KUPVUM: 1 0 0 -12 0 1 0 -12 0 0 1 0:N2 C1 N1 C4 C3 C2 N3 H1 H2 O1 C5 H3 H4 : C7:46 # JIKHOA: 1 0 0 12 0 1 0 12 0 0 1 -12:N2 C1 N1 C4 C3 C2 N3 H12 H11 O1 C5 H10 H9 : H21:47 # BOTSIM10: 1 0 0 6 0 -1 0 6 0 0 -1 12:N2 C1 N1 C4 C3 C2 N3 H1 H2 O1 C5 H3 H4 : H6:48 # BOTSIM: 1 0 0 6 0 -1 0 6 0 0 -1 12:N3 C2 N1 C6 C5 C4 N4 H41 H42 O2 C1' H5 H6 : H2':48 # WAXLUC: -1 0 0 12 0 -1 0 24 0 0 1 0:N2 C1 N1 C4 C3 C2 N3 H1 H2 O1 C5 H3 H4 : H3:48 # BUDWAY10: -1 0 0 12 0 -1 0 12 0 0 -1 12:N3' C2' N1' C6' C5' C4' N4' H41 H42 O2' C1' H5' H6' : C10:49 # GAHHOM: 1 0 0 -6 0 -1 0 6 0 0 -1 21:N2 C1 N1 C4 C3 C2 N3 H1 H2 O1 C5 H3 H4 : H7:50