PC-Compounds ::= { { id { id cid 1870014 }, 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, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69 }, element { cl, o, o, o, o, n, n, n, n, c, c, c, c, c, c, c, c, c, c, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 24, 25, 25, 27, 27, 28, 29, 29, 30, 30, 31, 32, 32, 33, 33, 33, 35, 35, 35, 36, 36, 36, 37, 37, 37, 38, 38, 38 }, aid2 { 24, 23, 35, 26, 33, 31, 37, 34, 38, 10, 11, 14, 12, 13, 15, 14, 21, 17, 21, 12, 39, 40, 13, 41, 42, 43, 44, 45, 46, 16, 18, 19, 17, 20, 22, 24, 47, 25, 48, 23, 49, 27, 26, 50, 26, 28, 28, 51, 29, 30, 52, 31, 53, 32, 54, 34, 34, 55, 36, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, double, single, single, double, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, 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, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69 }, conformers { { x { { 87383, 10, -4 }, { 16378, 10, -4 }, { -9534, 10, -4 }, { -45337, 10, -4 }, { -68623, 10, -4 }, { 1088, 10, -3 }, { 37211, 10, -4 }, { -12227, 10, -4 }, { -26957, 10, -4 }, { 18269, 10, -4 }, { 17268, 10, -4 }, { 33375, 10, -4 }, { 2725, 10, -3 }, { -1858, 10, -4 }, { 49956, 10, -4 }, { -3228, 10, -4 }, { -16374, 10, -4 }, { 61194, 10, -4 }, { 52196, 10, -4 }, { 7759, 10, -4 }, { -24308, 10, -4 }, { -18148, 10, -4 }, { 5695, 10, -4 }, { 7396, 10, -3 }, { 6496, 10, -3 }, { -7274, 10, -4 }, { -35688, 10, -4 }, { 75843, 10, -4 }, { -35078, 10, -4 }, { -47429, 10, -4 }, { -46104, 10, -4 }, { -58454, 10, -4 }, { -16446, 10, -4 }, { -57792, 10, -4 }, { 21974, 10, -4 }, { -11947, 10, -4 }, { -40683, 10, -4 }, { -78066, 10, -4 }, { 15739, 10, -4 }, { 15333, 10, -4 }, { 9726, 10, -4 }, { 22396, 10, -4 }, { 36432, 10, -4 }, { 38378, 10, -4 }, { 21945, 10, -4 }, { 32027, 10, -4 }, { 59963, 10, -4 }, { 43928, 10, -4 }, { 17985, 10, -4 }, { -2827, 10, -3 }, { 66424, 10, -4 }, { 8573, 10, -3 }, { -26114, 10, -4 }, { -48239, 10, -4 }, { -67518, 10, -4 }, { -27216, 10, -4 }, { -14381, 10, -4 }, { 14428, 10, -4 }, { 29991, 10, -4 }, { 26208, 10, -4 }, { -17144, 10, -4 }, { -13897, 10, -4 }, { -116, 10, -3 }, { -407, 10, -2 }, { -47301, 10, -4 }, { -30461, 10, -4 }, { -73334, 10, -4 }, { -82432, 10, -4 }, { -86057, 10, -4 } }, y { { 9496, 10, -4 }, { -47019, 10, -4 }, { -57068, 10, -4 }, { 43183, 10, -4 }, { 33918, 10, -4 }, { 309, 10, -3 }, { 14716, 10, -4 }, { 5959, 10, -4 }, { -13062, 10, -4 }, { 4845, 10, -4 }, { 7447, 10, -4 }, { 461, 10, -3 }, { 18752, 10, -4 }, { -2533, 10, -4 }, { 20324, 10, -4 }, { -16319, 10, -4 }, { -21262, 10, -4 }, { 13042, 10, -4 }, { 33545, 10, -4 }, { -24988, 10, -4 }, { 1, 10, -2 }, { -3501, 10, -3 }, { -38682, 10, -4 }, { 18666, 10, -4 }, { 39169, 10, -4 }, { -43696, 10, -4 }, { 8821, 10, -4 }, { 3173, 10, -3 }, { 21962, 10, -4 }, { 4212, 10, -4 }, { 30411, 10, -4 }, { 12662, 10, -4 }, { -63542, 10, -4 }, { 25761, 10, -4 }, { -52322, 10, -4 }, { -77977, 10, -4 }, { 53143, 10, -4 }, { 33917, 10, -4 }, { -309, 10, -3 }, { 14389, 10, -4 }, { 11005, 10, -4 }, { -1071, 10, -4 }, { -5293, 10, -4 }, { 6406, 10, -4 }, { 27649, 10, -4 }, { 21311, 10, -4 }, { 2788, 10, -4 }, { 39682, 10, -4 }, { -21311, 10, -4 }, { -39024, 10, -4 }, { 49352, 10, -4 }, { 36247, 10, -4 }, { 25796, 10, -4 }, { -591, 10, -3 }, { 8984, 10, -4 }, { -63103, 10, -4 }, { -58621, 10, -4 }, { -57789, 10, -4 }, { -59241, 10, -4 }, { -44275, 10, -4 }, { -83281, 10, -4 }, { -83118, 10, -4 }, { -78576, 10, -4 }, { 62776, 10, -4 }, { 53826, 10, -4 }, { 50915, 10, -4 }, { 37153, 10, -4 }, { 23958, 10, -4 }, { 40951, 10, -4 } }, z { { 979, 10, -3 }, { -6112, 10, -4 }, { -6128, 10, -4 }, { -6434, 10, -4 }, { 5575, 10, -4 }, { -694, 10, -4 }, { -539, 10, -4 }, { 512, 10, -4 }, { -882, 10, -4 }, { 11808, 10, -4 }, { -1311, 10, -3 }, { 9317, 10, -4 }, { -10462, 10, -4 }, { -773, 10, -4 }, { -473, 10, -4 }, { -2146, 10, -4 }, { -2143, 10, -4 }, { 4092, 10, -4 }, { -4985, 10, -4 }, { -3474, 10, -4 }, { 381, 10, -4 }, { -3497, 10, -4 }, { -481, 10, -3 }, { 4139, 10, -4 }, { -4932, 10, -4 }, { -4823, 10, -4 }, { 1703, 10, -4 }, { -372, 10, -4 }, { -3037, 10, -4 }, { 7737, 10, -4 }, { -1761, 10, -4 }, { 9017, 10, -4 }, { 4535, 10, -4 }, { 4267, 10, -4 }, { 5892, 10, -4 }, { 5284, 10, -4 }, { 2652, 10, -4 }, { -5114, 10, -4 }, { 18944, 10, -4 }, { 1635, 10, -3 }, { -20236, 10, -4 }, { -17737, 10, -4 }, { 5724, 10, -4 }, { 18912, 10, -4 }, { -6849, 10, -4 }, { -19998, 10, -4 }, { 7532, 10, -4 }, { -8488, 10, -4 }, { -3484, 10, -4 }, { -361, 10, -3 }, { -8416, 10, -4 }, { -381, 10, -4 }, { -7869, 10, -4 }, { 1163, 10, -3 }, { 13749, 10, -4 }, { 2584, 10, -4 }, { 14122, 10, -4 }, { 1163, 10, -3 }, { 317, 10, -3 }, { 11985, 10, -4 }, { 13312, 10, -4 }, { -4185, 10, -4 }, { 7061, 10, -4 }, { -2521, 10, -4 }, { 11345, 10, -4 }, { 5874, 10, -4 }, { -14439, 10, -4 }, { -6371, 10, -4 }, { -2625, 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 "001C88BE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1804399, 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 { 61085, 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 { "10190206 1 18199736094276276039", "10290309 65 18337953389837551893", "10411042 1 17330556956298274375", "10595046 47 17831297573719473116", "10675989 125 18126296241891258112", "11136131 41 18191302667738634505", "11297750 10 17411616196292272843", "11331860 1 17402892722531464200", "11720765 8 17472700222272570699", "11763715 3 17398124123388372404", "12107183 9 18335695041026649032", "12988421 55 18200330869721459393", "13248334 5 18050851009700110419", "13757389 114 18267311013129552932", "14150023 24 18410288099438545600", "14294032 229 18271807973491565107", "14394314 77 17617664692449649690", "14790565 3 18411138017758449422", "14849402 71 18051136886896518953", "14937079 2 18195526992114766970", "15198563 99 17836646692707698615", "15230672 131 18410855457052259898", "15326921 28 18411972577086140024", "15400415 2 18411138026343739392", "15419008 42 17988375827713632220", "15439362 3 18340207388827109654", "15684973 49 18057584638258054278", "15890870 6 18411981351741579761", "15927050 60 18341894104120821918", "16087824 20 18195245753746853783", "16664035 1 17113257196394201186", "16990350 14 18195813955527302400", "18393751 57 18409174299109320441", "19053607 189 18195230127980760649", "20238998 120 17257371838865733454", "20505436 4 18113894970695700200", "21130935 74 18193829570217043128", "21133410 127 18115870707066023581", "21639891 77 17771353255400897858", "21814621 53 17916299623772496520", "22311459 1 18267303329823495599", "23522609 53 17678468674363137084", "23559900 14 17616250283406028369", "24771750 20 18269840817755107383", "255183 313 18125745601630761715", "3411729 13 18335700477473739354", "3418910 222 17256809426316831504", "3627633 1 17834394901462848247", "4058900 60 18343028752522047192", "4403749 210 18336546118397132521", "504843 32 18410291458293245247", "5219985 13 18412262826570045509", "5265222 85 18268994361463797256", "563151 97 18411691089709135615", "6058803 2 17899130792132278676", "6695519 79 18124910952256984683", "6697151 62 17180512691431196447", "6700243 42 17406033946046938868", "77188 2 17257935892989999999", "9896288 288 18193276519203513338", "9981440 41 18408895044308299249" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 74049, 10, -2 }, { 1887, 10, -2 }, { 1078, 10, -2 }, { 92, 10, -2 }, { 2364, 10, -2 }, { 218, 10, -1 }, { -2, 10, -2 }, { -3633, 10, -2 }, { -328, 10, -2 }, { -1105, 10, -2 }, { 11, 10, -2 }, { 3, 10, -1 }, { -5, 10, -2 }, { -56, 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 { 1599874, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4098, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 10, 40, 47, 13, 34, 16, 9, 35, 46, 42, 2, 33, 17, 3, 43, 18, 21, 41, 30, 8, 20, 44, 36, 22, 29, 11, 25, 14, 23, 26, 39, 19, 7, 45, 24, 27, 5, 6, 32, 37, 31, 4, 12, 28, 15, 38 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "44", "1 -0.18", "10 0.37", "11 0.37", "12 0.37", "13 0.37", "14 0.41", "15 0.1", "17 0.31", "18 -0.15", "19 -0.15", "2 -0.36", "20 -0.15", "21 0.62", "22 -0.15", "23 0.08", "24 0.18", "25 -0.15", "26 0.08", "28 -0.15", "29 -0.15", "3 -0.36", "30 -0.15", "31 0.08", "32 -0.15", "33 0.28", "34 0.08", "35 0.28", "37 0.28", "38 0.28", "4 -0.36", "47 0.15", "48 0.15", "49 0.15", "5 -0.36", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "6 -0.84", "7 -0.84", "8 -0.62", "9 -0.62" } }, { 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 { 92, 10, -1 } }, { 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 { "12", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 cation", "3 6 8 14 cation", "3 8 9 21 cation", "6 15 18 19 24 25 28 rings", "6 16 17 20 22 23 26 rings", "6 27 29 30 31 32 34 rings", "6 6 7 10 11 12 13 rings", "6 8 9 14 16 17 21 rings" } } }, count { heavy-atom 38, 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 } } }