PC-Compounds ::= { { id { id cid 10752043 }, 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, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 16, 16 }, aid2 { 10, 15, 17, 33, 15, 5, 6, 18, 19, 7, 20, 21, 8, 22, 23, 9, 11, 12, 24, 25, 10, 13, 14, 15, 26, 27, 28, 29, 16, 30, 17, 31, 17, 32 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 22388, 10, -4 }, { 39449, 10, -4 }, { 1436, 10, -3 }, { -26114, 10, -4 }, { -16579, 10, -4 }, { -40108, 10, -4 }, { -3095, 10, -4 }, { -49358, 10, -4 }, { 7639, 10, -4 }, { 20073, 10, -4 }, { -609, 10, -4 }, { -63383, 10, -4 }, { 6147, 10, -4 }, { 30803, 10, -4 }, { 12454, 10, -4 }, { 16812, 10, -4 }, { 2912, 10, -3 }, { -21925, 10, -4 }, { -26983, 10, -4 }, { -21158, 10, -4 }, { -15834, 10, -4 }, { -39393, 10, -4 }, { -44347, 10, -4 }, { -453, 10, -2 }, { -49901, 10, -4 }, { -8325, 10, -4 }, { -69819, 10, -4 }, { -63245, 10, -4 }, { -67851, 10, -4 }, { -3248, 10, -4 }, { 40355, 10, -4 }, { 15346, 10, -4 }, { 365, 10, -2 } }, y { { 16575, 10, -4 }, { -27979, 10, -4 }, { 37987, 10, -4 }, { 66, 10, -4 }, { 3417, 10, -4 }, { -3932, 10, -4 }, { 8042, 10, -4 }, { -6896, 10, -4 }, { -174, 10, -3 }, { 2857, 10, -4 }, { 21025, 10, -4 }, { -10466, 10, -4 }, { -15528, 10, -4 }, { -5758, 10, -4 }, { 2603, 10, -3 }, { -24289, 10, -4 }, { -19411, 10, -4 }, { -8105, 10, -4 }, { 8731, 10, -4 }, { 11461, 10, -4 }, { -4932, 10, -4 }, { -12766, 10, -4 }, { 4173, 10, -4 }, { -15185, 10, -4 }, { 1841, 10, -4 }, { 28512, 10, -4 }, { -12562, 10, -4 }, { -19353, 10, -4 }, { -2229, 10, -4 }, { -19876, 10, -4 }, { -1851, 10, -4 }, { -34937, 10, -4 }, { -37044, 10, -4 } }, z { { 3542, 10, -4 }, { 3819, 10, -4 }, { 346, 10, -3 }, { 146, 10, -3 }, { -9991, 10, -4 }, { -3326, 10, -4 }, { -53, 10, -2 }, { 8484, 10, -4 }, { -3075, 10, -4 }, { 129, 10, -3 }, { -3074, 10, -4 }, { 3818, 10, -4 }, { -5088, 10, -4 }, { 3641, 10, -4 }, { 1528, 10, -4 }, { -2773, 10, -4 }, { 1586, 10, -4 }, { 7468, 10, -4 }, { 8145, 10, -4 }, { -15929, 10, -4 }, { -17044, 10, -4 }, { -9784, 10, -4 }, { -9377, 10, -4 }, { 14399, 10, -4 }, { 15082, 10, -4 }, { -4598, 10, -4 }, { 12418, 10, -4 }, { -2572, 10, -4 }, { -1842, 10, -4 }, { -8366, 10, -4 }, { 7036, 10, -4 }, { -4398, 10, -4 }, { 1886, 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 "00A4102B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 39241, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30473, 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 { "10411042 1 18266741286050248846", "108231 29 18335136440988706226", "10967382 1 18411692214779479196", "114674 6 18186801391963507979", "12107183 9 18197789795813487137", "12553582 1 18341886355783087510", "12824470 246 17316191437739007978", "13140716 1 17979908634037945296", "13533116 47 18337678615811039811", "13911852 28 18266455404521780879", "13955234 65 18339363097098791705", "14252887 29 18114184185456626593", "14787075 74 18186804677739861922", "14790565 3 17976544132657446740", "15475509 84 17988086573966183689", "16945 1 18267847527933729084", "18785283 64 18189895499003461596", "19591789 44 17904485452276804460", "20028762 73 18201715172257814431", "20645477 70 18334566993313982663", "20871998 22 18338795619922662372", "21041028 32 18342173306679407397", "21197605 99 17904772424997290507", "221490 88 18335979779318330269", "2255824 54 18341334508198540445", "2748010 2 18124850410218748212", "31174 14 18408317813309154029", "3286 77 18334297548303317263", "33824 294 18337673139057635737", "3421961 26 18410011044136111235", "458136 41 18191871347073427077", "5104073 3 18268421339437176544", "54173680 148 17690840060616066878", "57672749 33 18342172275966299880", "58807428 26 17981302784907189624", "6443956 14 18337393747187737821", "7364860 26 18339643442150943381", "77188 2 18338517435128686508", "81228 2 17619899570344928308", "8272917 22 18341056319335982789", "9709674 26 18189057646122275043", "9999458 23 18266465497351749844" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 33224, 10, -2 }, { 887, 10, -2 }, { 333, 10, -2 }, { 8, 10, -1 }, { 1789, 10, -2 }, { 195, 10, -2 }, { 5, 10, -2 }, { -62, 10, -1 }, { -243, 10, -2 }, { -428, 10, -2 }, { -34, 10, -2 }, { 3, 10, -1 }, { -2, 10, -2 }, { 32, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 696585, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1881, 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 "2010.05.05" }, value ivec { 1, 18, 11, 6, 3, 5, 20, 12, 19, 2, 4, 10, 8, 17, 15, 13, 16, 14, 7, 9 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "18", "1 -0.23", "10 0.08", "11 -0.14", "13 -0.15", "14 -0.15", "15 0.71", "16 -0.15", "17 0.08", "2 -0.53", "26 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.45", "5 0.14", "7 -0.17", "9 0.03" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 4, 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 { "6", "1 12 hydrophobe", "1 2 donor", "1 3 acceptor", "4 4 5 6 8 hydrophobe", "6 1 7 9 10 11 15 rings", "6 9 10 13 14 16 17 rings" } } }, count { heavy-atom 17, 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 3 } } }