PC-Compounds ::= { { id { id cid 5281294 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33 }, element { o, o, o, o, o, o, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 7, 7, 7, 8, 9, 9, 9, 10, 11, 11, 12, 13, 13, 14, 15, 16, 17, 17, 18, 18, 19, 20, 21 }, aid2 { 8, 29, 12, 30, 14, 31, 10, 19, 32, 20, 33, 8, 10, 11, 12, 13, 17, 18, 15, 16, 22, 14, 15, 23, 16, 24, 25, 19, 26, 21, 27, 20, 21, 28 }, order { single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, double, single, double, double, single, single, single, single, single, single, double, single, double, single, single } }, stereo { planar { left 13, ltop 9, lbottom 23, right 15, rtop 24, rbottom 10, parity opposite, type planar } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33 }, conformers { { x { { 25992, 10, -4 }, { 5007, 10, -3 }, { 59783, 10, -4 }, { 10496, 10, -4 }, { -61926, 10, -4 }, { -62635, 10, -4 }, { 23739, 10, -4 }, { 30765, 10, -4 }, { -26427, 10, -4 }, { 10762, 10, -4 }, { 28444, 10, -4 }, { 42958, 10, -4 }, { -13724, 10, -4 }, { 47893, 10, -4 }, { -158, 10, -3 }, { 40635, 10, -4 }, { -38256, 10, -4 }, { -26783, 10, -4 }, { -50441, 10, -4 }, { -50797, 10, -4 }, { -38968, 10, -4 }, { 22853, 10, -4 }, { -14409, 10, -4 }, { -211, 10, -4 }, { 44424, 10, -4 }, { -38108, 10, -4 }, { -17861, 10, -4 }, { -39113, 10, -4 }, { 17646, 10, -4 }, { 45132, 10, -4 }, { 63425, 10, -4 }, { -69369, 10, -4 }, { -60943, 10, -4 } }, y { { 1779, 10, -4 }, { 1336, 10, -3 }, { 11019, 10, -4 }, { -24273, 10, -4 }, { -10855, 10, -4 }, { 16914, 10, -4 }, { -6311, 10, -4 }, { 611, 10, -4 }, { -2925, 10, -4 }, { -12642, 10, -4 }, { -758, 10, -3 }, { 6484, 10, -4 }, { -9835, 10, -4 }, { 5328, 10, -4 }, { -4499, 10, -4 }, { -1704, 10, -4 }, { -10238, 10, -4 }, { 11013, 10, -4 }, { -3611, 10, -4 }, { 10327, 10, -4 }, { 17639, 10, -4 }, { -13046, 10, -4 }, { -20139, 10, -4 }, { 5607, 10, -4 }, { -2642, 10, -4 }, { -21113, 10, -4 }, { 17123, 10, -4 }, { 28503, 10, -4 }, { -3074, 10, -4 }, { 13113, 10, -4 }, { 15468, 10, -4 }, { -4664, 10, -4 }, { 26492, 10, -4 } }, z { { 21047, 10, -4 }, { 14326, 10, -4 }, { -1149, 10, -3 }, { 5886, 10, -4 }, { -2373, 10, -4 }, { -3124, 10, -4 }, { -1355, 10, -4 }, { 8319, 10, -4 }, { 1281, 10, -4 }, { 2019, 10, -4 }, { -14291, 10, -4 }, { 494, 10, -3 }, { 2834, 10, -4 }, { -8054, 10, -4 }, { 215, 10, -4 }, { -1767, 10, -3 }, { 185, 10, -4 }, { 891, 10, -4 }, { -13, 10, -2 }, { -1691, 10, -4 }, { -597, 10, -4 }, { -21831, 10, -4 }, { 6254, 10, -4 }, { -3457, 10, -4 }, { -2781, 10, -3 }, { 46, 10, -3 }, { 1906, 10, -4 }, { -84, 10, -3 }, { 22037, 10, -4 }, { 22706, 10, -4 }, { -3641, 10, -4 }, { -3337, 10, -4 }, { -3184, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0050960E00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 638285, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 40612, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10354089 29 16081092588975361148", "10378564 45 17987803999445533558", "10498660 4 18340769251874210825", "10670039 82 18261121725265408244", "11128504 68 15123788500421284616", "11796584 16 9295291629298886493", "12236239 1 17603865606766570147", "12596602 18 16877665673212446905", "12633257 1 15791733026934574322", "12730499 353 17775289386917353302", "13533116 47 15430309201188491200", "13631057 29 17169279333170146667", "13668630 136 14117517636324509149", "14341114 328 17022903462549121688", "14528608 73 18412824685812256887", "15183329 4 16558756680466809249", "15188451 53 11098149906804196785", "15348495 7 12396592848803983653", "15885798 251 9727633899386985491", "17844677 252 17203335498426813049", "19377110 9 17603310354101386523", "193927 3 10087631637398481349", "20511986 3 17385711526464397525", "20645477 70 16630255740199936678", "21033648 29 17917702513781491809", "22061861 79 16988850449101845340", "221357 26 17131836443157796400", "22224240 67 13912606117359684920", "22289505 5 17704352148030818784", "22950370 63 12247681569221689027", "23016692 55 10879996873798531578", "23557571 272 18273220806977728439", "23559900 14 18338237055073321695", "26918003 58 12324240580990756415", "2767999 5 17748827431807238389", "2916195 48 18343014536438552088", "29717793 49 14405194958364546544", "300161 21 17894629228308434615", "3060560 45 16774078475599757654", "341906 21 18261386728509625801", "3472631 163 18187654664784290732", "34797466 226 17846502564609471285", "3545911 37 18059859484243172615", "46194498 28 17203615895556986972", "465052 167 11023817396921599181", "474 4 17458071472972371815", "5104073 3 18261957328548816899", "5281201 14 17275110500622381784", "53794403 172 18192997247149626780", "542803 24 17748827414732876767", "5924683 9 13551774979704309657", "59682541 52 16773518776303791092", "6442390 28 18412823599085810958", "67856867 119 18262792943915884059", "7808743 9 18334577996687736092", "8863177 126 12606533637956428541", "960060 61 14620791604611157602" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 39695, 10, -2 }, { 1531, 10, -2 }, { 165, 10, -2 }, { 125, 10, -2 }, { 808, 10, -2 }, { 7, 10, -2 }, { 8, 10, -2 }, { -589, 10, -2 }, { -273, 10, -2 }, { 98, 10, -2 }, { 13, 10, -2 }, { -227, 10, -2 }, { -1, 10, -1 }, { 49, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 864727, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2154, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 49, 41, 39, 5, 27, 45, 22, 11, 47, 43, 9, 28, 40, 35, 6, 21, 7, 33, 23, 50, 14, 51, 31, 19, 8, 15, 25, 32, 52, 12, 24, 34, 46, 36, 10, 20, 42, 16, 26, 17, 13, 44, 37, 48, 1, 30, 18, 29, 4, 38, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.53", "10 0.47", "11 -0.15", "12 0.08", "13 -0.18", "14 0.08", "15 -0.14", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.08", "2 -0.53", "20 0.08", "21 -0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.45", "3 -0.53", "30 0.45", "31 0.45", "32 0.45", "33 0.45", "4 -0.57", "5 -0.53", "6 -0.53", "7 0.09", "8 0.08", "9 0.03" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 3, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "8", "1 1 donor", "1 2 donor", "1 3 donor", "1 4 acceptor", "1 5 donor", "1 6 donor", "6 7 8 11 12 14 16 rings", "6 9 17 18 19 20 21 rings" } } }, count { heavy-atom 21, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 679 } } }