PC-Compounds ::= { { id { id cid 49787120 }, 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, 34, 35, 36, 37, 38, 39, 40 }, element { s, o, o, o, o, n, n, n, c, c, c, c, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 7, 7, 8, 9, 9, 10, 10, 11, 11, 12, 12, 14, 14, 14, 15, 17, 17, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 25, 26 }, aid2 { 10, 18, 9, 15, 12, 16, 13, 16, 18, 21, 18, 26, 27, 10, 11, 28, 29, 13, 30, 13, 15, 16, 17, 19, 31, 20, 32, 22, 33, 23, 27, 24, 25, 23, 34, 35, 26, 36, 37, 38, 39, 40 }, order { single, single, single, single, single, single, double, double, single, double, double, single, triple, single, double, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single } }, 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, 34, 35, 36, 37, 38, 39, 40 }, conformers { { x { { -38163, 10, -4 }, { -12644, 10, -4 }, { 23001, 10, -4 }, { 1047, 10, -3 }, { 2462, 10, -3 }, { -61409, 10, -4 }, { -62656, 10, -4 }, { 83856, 10, -4 }, { -18379, 10, -4 }, { -33285, 10, -4 }, { -11209, 10, -4 }, { 9386, 10, -4 }, { 3536, 10, -4 }, { 44148, 10, -4 }, { 1029, 10, -4 }, { 29546, 10, -4 }, { 5325, 10, -3 }, { -56034, 10, -4 }, { 48748, 10, -4 }, { 66952, 10, -4 }, { -74882, 10, -4 }, { 62452, 10, -4 }, { 71553, 10, -4 }, { -82818, 10, -4 }, { -81257, 10, -4 }, { -76091, 10, -4 }, { 7628, 10, -3 }, { -37341, 10, -4 }, { -37493, 10, -4 }, { -15769, 10, -4 }, { 42, 10, -2 }, { 4967, 10, -3 }, { 41887, 10, -4 }, { 66035, 10, -4 }, { 82203, 10, -4 }, { -9362, 10, -3 }, { -87886, 10, -4 }, { -73709, 10, -4 }, { -87056, 10, -4 }, { -81482, 10, -4 } }, y { { -947, 10, -3 }, { 10379, 10, -4 }, { 10723, 10, -4 }, { 2957, 10, -4 }, { -11593, 10, -4 }, { 3789, 10, -4 }, { -20277, 10, -4 }, { -24862, 10, -4 }, { 6545, 10, -4 }, { 5537, 10, -4 }, { 3966, 10, -4 }, { 9342, 10, -4 }, { 5222, 10, -4 }, { 1954, 10, -4 }, { 11591, 10, -4 }, { -64, 10, -3 }, { -8288, 10, -4 }, { -8552, 10, -4 }, { 14638, 10, -4 }, { -5847, 10, -4 }, { 4111, 10, -4 }, { 17077, 10, -4 }, { 6836, 10, -4 }, { -7175, 10, -4 }, { 17592, 10, -4 }, { -19216, 10, -4 }, { -16339, 10, -4 }, { 14383, 10, -4 }, { 5296, 10, -4 }, { 964, 10, -4 }, { 14631, 10, -4 }, { -18177, 10, -4 }, { 22769, 10, -4 }, { 26944, 10, -4 }, { 8892, 10, -4 }, { -6727, 10, -4 }, { 18958, 10, -4 }, { 25521, 10, -4 }, { 18758, 10, -4 }, { -28628, 10, -4 } }, z { { -4321, 10, -4 }, { -7163, 10, -4 }, { 1233, 10, -4 }, { 25255, 10, -4 }, { -4898, 10, -4 }, { -3063, 10, -4 }, { -3259, 10, -4 }, { 2856, 10, -4 }, { 4866, 10, -4 }, { 445, 10, -3 }, { 15906, 10, -4 }, { 2444, 10, -4 }, { 1541, 10, -3 }, { -3642, 10, -4 }, { -7754, 10, -4 }, { -2648, 10, -4 }, { -1029, 10, -4 }, { -3454, 10, -4 }, { -7185, 10, -4 }, { -1958, 10, -4 }, { -241, 10, -3 }, { -8118, 10, -4 }, { -5502, 10, -4 }, { -215, 10, -3 }, { -1962, 10, -4 }, { -2602, 10, -4 }, { 699, 10, -4 }, { -584, 10, -4 }, { 14566, 10, -4 }, { 25265, 10, -4 }, { -17631, 10, -4 }, { 1765, 10, -4 }, { -94, 10, -2 }, { -10907, 10, -4 }, { -6279, 10, -4 }, { -1626, 10, -4 }, { -10565, 10, -4 }, { -2223, 10, -4 }, { 7248, 10, -4 }, { -2443, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "02F7B0F000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 666667, 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 { 45674, 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 { "10 15 10737285745102602937", "10066227 49 18336547127603670738", "10299344 5 18411420626712021503", "106641 1 13038898941436735367", "10674148 151 18334009493046241475", "11315181 36 18059862783717040009", "11524674 6 16558751248061285023", "11719270 70 18202846548073242862", "11991303 11 14346085255782872881", "12082328 90 18334011710024852023", "12838862 33 16271918282094290429", "13150687 139 17095244704981334306", "13177829 20 10231756686724516841", "13540713 4 14547360630224670224", "13540713 5 16445011021690108057", "13673619 4 17132397228674573681", "13885169 127 18412545393048528917", "14251764 18 18272653467641570695", "14617042 71 11023528226229210098", "15183329 4 18040712572020317555", "15198563 99 16298658396101919799", "15706992 2 9078830831004907015", "18006028 8 16630529540043598441", "18603816 31 17988633138888396071", "18681886 176 18336541733535814073", "19841028 212 18269274565447400538", "20105231 36 18261679277236586539", "21150785 3 18187365454529294393", "21267235 1 16128666249596654984", "21315763 28 18409167705521917093", "21344244 246 18041839494425620778", "21521239 73 18113899360484683034", "21792934 111 15339115723844340848", "21792961 116 17346604023588847788", "22224240 67 12895072916049774381", "22956985 138 17342959044692525158", "232437 2 18410576193624789863", "23559900 14 18200587137735582705", "23569917 315 18130516236935310206", "23576562 1 14707790535474636407", "249057 3 15213025972148907134", "2838139 119 12035725457366773223", "3004659 81 18411415146434082545", "3178227 256 16702023105695531735", "4098825 35 18261390018807794677", "4107672 100 18410007729165488621", "4325135 7 18342460348445047140", "439807 62 18343865519625580274", "5283156 175 18413671292670171130", "59682541 35 12823292416549078999", "6081469 158 15791728578050335366", "6126387 218 14117520914212393371", "9663363 56 16271922697188892689", "9962374 69 16056586708317970965" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52108, 10, -2 }, { 2861, 10, -2 }, { 188, 10, -2 }, { 113, 10, -2 }, { 1308, 10, -2 }, { 64, 10, -2 }, { 69, 10, -2 }, { 993, 10, -2 }, { -61, 10, -1 }, { -66, 10, -2 }, { -25, 10, -2 }, { -28, 10, -2 }, { -23, 10, -2 }, { -109, 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 { 111169, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2896, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 43, 60, 31, 51, 65, 37, 26, 59, 45, 46, 61, 27, 41, 53, 39, 14, 68, 15, 54, 32, 47, 44, 67, 50, 63, 24, 48, 38, 66, 13, 22, 33, 40, 17, 56, 62, 16, 3, 28, 23, 34, 55, 42, 49, 7, 36, 18, 21, 12, 57, 69, 25, 10, 30, 29, 5, 52, 64, 35, 11, 6, 19, 8, 58, 20, 2, 9, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.33", "10 0.37", "11 -0.14", "12 0.09", "13 0.54", "14 0.09", "15 -0.07", "16 0.63", "17 -0.15", "18 0.72", "19 -0.15", "2 -0.15", "20 0.07", "21 0.17", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.14", "26 0.16", "27 0.48", "3 -0.23", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "4 -0.57", "40 0.15", "5 -0.57", "6 -0.62", "7 -0.62", "8 -0.56", "9 -0.06" } }, { 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 { 6, 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 { "9", "1 2 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 8 acceptor", "3 6 7 18 cation", "6 14 17 19 20 22 23 rings", "6 2 9 11 12 13 15 rings", "6 6 7 18 21 24 26 rings" } } }, count { heavy-atom 27, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }