PC-Compounds ::= { { id { id cid 73603998 }, 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 }, element { o, o, o, o, o, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 21, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 27, 28, 29, 29, 31, 31, 31 }, aid2 { 12, 20, 22, 59, 27, 28, 30, 31, 7, 9, 13, 32, 11, 17, 18, 10, 12, 16, 19, 10, 33, 34, 35, 36, 14, 37, 38, 21, 39, 15, 23, 15, 40, 41, 42, 43, 20, 22, 44, 45, 46, 47, 48, 49, 50, 51, 52, 24, 53, 54, 55, 26, 56, 57, 25, 27, 26, 28, 58, 29, 30, 30, 60, 61, 62, 63 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 6, above 7, top 9, bottom 13, below 32, parity any, type tetrahedral }, tetrahedral { center 8, above 10, top 16, bottom 12, below 19, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 1, top 8, bottom 21, below 39, parity clockwise, type tetrahedral } }, 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 }, conformers { { x { { 5066, 10, -4 }, { 6717, 10, -4 }, { 27522, 10, -4 }, { 5251, 10, -3 }, { 6633, 10, -3 }, { -40744, 10, -4 }, { -55994, 10, -4 }, { -7733, 10, -4 }, { -31488, 10, -4 }, { -17026, 10, -4 }, { -59612, 10, -4 }, { -621, 10, -3 }, { -36588, 10, -4 }, { -55005, 10, -4 }, { -40147, 10, -4 }, { 6377, 10, -4 }, { -64353, 10, -4 }, { -5998, 10, -3 }, { -12645, 10, -4 }, { 12954, 10, -4 }, { -3705, 10, -4 }, { 12815, 10, -4 }, { -30368, 10, -4 }, { 2606, 10, -3 }, { 32644, 10, -4 }, { 26045, 10, -4 }, { 32971, 10, -4 }, { 46614, 10, -4 }, { 46924, 10, -4 }, { 53298, 10, -4 }, { 66751, 10, -4 }, { -39278, 10, -4 }, { -32656, 10, -4 }, { -34681, 10, -4 }, { -13558, 10, -4 }, { -16335, 10, -4 }, { -70455, 10, -4 }, { -55073, 10, -4 }, { -1488, 10, -3 }, { -57002, 10, -4 }, { -60915, 10, -4 }, { -34175, 10, -4 }, { -3767, 10, -3 }, { -62454, 10, -4 }, { -62102, 10, -4 }, { -75085, 10, -4 }, { -56695, 10, -4 }, { -70866, 10, -4 }, { -55754, 10, -4 }, { -15074, 10, -4 }, { -21565, 10, -4 }, { -5001, 10, -4 }, { 5131, 10, -4 }, { -12322, 10, -4 }, { -1732, 10, -4 }, { -2794, 10, -3 }, { -27549, 10, -4 }, { 31219, 10, -4 }, { 129, 10, -2 }, { 51892, 10, -4 }, { 77231, 10, -4 }, { 62504, 10, -4 }, { 61558, 10, -4 } }, y { { -5518, 10, -4 }, { 31231, 10, -4 }, { -20634, 10, -4 }, { 1075, 10, -3 }, { -10449, 10, -4 }, { 66, 10, -4 }, { 943, 10, -4 }, { 1281, 10, -3 }, { 6458, 10, -4 }, { 6523, 10, -4 }, { -8918, 10, -4 }, { 3291, 10, -4 }, { -14401, 10, -4 }, { -23278, 10, -4 }, { -24049, 10, -4 }, { 12309, 10, -4 }, { -2399, 10, -4 }, { 1519, 10, -3 }, { 26893, 10, -4 }, { 1454, 10, -4 }, { 9945, 10, -4 }, { 20441, 10, -4 }, { -18409, 10, -4 }, { -1722, 10, -4 }, { 6469, 10, -4 }, { 17516, 10, -4 }, { -1329, 10, -3 }, { 3648, 10, -4 }, { -1583, 10, -3 }, { -8064, 10, -4 }, { -18979, 10, -4 }, { 5675, 10, -4 }, { 1538, 10, -4 }, { 16823, 10, -4 }, { -3647, 10, -4 }, { 12083, 10, -4 }, { -8919, 10, -4 }, { -551, 10, -3 }, { -3261, 10, -4 }, { -29411, 10, -4 }, { -27638, 10, -4 }, { -21751, 10, -4 }, { -34362, 10, -4 }, { 4877, 10, -4 }, { -12313, 10, -4 }, { -2133, 10, -4 }, { 22644, 10, -4 }, { 16085, 10, -4 }, { 17846, 10, -4 }, { 32665, 10, -4 }, { 26742, 10, -4 }, { 32594, 10, -4 }, { 16413, 10, -4 }, { 1585, 10, -3 }, { 2327, 10, -4 }, { -11405, 10, -4 }, { -28778, 10, -4 }, { 23873, 10, -4 }, { 35613, 10, -4 }, { -24378, 10, -4 }, { -20418, 10, -4 }, { -28815, 10, -4 }, { -14564, 10, -4 } }, z { { -17037, 10, -4 }, { 12213, 10, -4 }, { -19035, 10, -4 }, { 16294, 10, -4 }, { 5926, 10, -4 }, { 8751, 10, -4 }, { 5277, 10, -4 }, { -7476, 10, -4 }, { -1717, 10, -4 }, { 3063, 10, -4 }, { -6146, 10, -4 }, { -19678, 10, -4 }, { 10954, 10, -4 }, { -3494, 10, -4 }, { -63, 10, -4 }, { -2516, 10, -4 }, { 1788, 10, -3 }, { 907, 10, -4 }, { -10871, 10, -4 }, { -8208, 10, -4 }, { -33228, 10, -4 }, { 6665, 10, -4 }, { 22149, 10, -4 }, { -4887, 10, -4 }, { 4338, 10, -4 }, { 10065, 10, -4 }, { -1089, 10, -3 }, { 8232, 10, -4 }, { -6742, 10, -4 }, { 2075, 10, -4 }, { 17199, 10, -4 }, { 18105, 10, -4 }, { -11405, 10, -4 }, { -3069, 10, -4 }, { 5243, 10, -4 }, { 12513, 10, -4 }, { -784, 10, -3 }, { -15542, 10, -4 }, { -20908, 10, -4 }, { -12361, 10, -4 }, { 4649, 10, -4 }, { -8966, 10, -4 }, { 2725, 10, -4 }, { 25857, 10, -4 }, { 21922, 10, -4 }, { 15667, 10, -4 }, { 8235, 10, -4 }, { -64, 10, -4 }, { -8838, 10, -4 }, { -1878, 10, -4 }, { -17221, 10, -4 }, { -16291, 10, -4 }, { -32966, 10, -4 }, { -36464, 10, -4 }, { -40854, 10, -4 }, { 30069, 10, -4 }, { 23634, 10, -4 }, { 17218, 10, -4 }, { 18309, 10, -4 }, { -1122, 10, -3 }, { 19994, 10, -4 }, { 149, 10, -2 }, { 25777, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "04631B9E00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1041229, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 50877, 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 17846207870145325978", "10692045 39 13686034059580766476", "10693767 8 13912591733435337304", "11456790 92 18059871575852537113", "11796584 16 17967536782877669523", "11828532 37 18190750924410261203", "12236239 1 15502095241450101477", "12373685 5 16988841662801303919", "12422481 6 17489585666916079860", "12516196 113 18272654536550376561", "12553582 1 16515398608131379237", "12596602 18 16343704343693996355", "12633257 1 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}, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 3, 46, 4, 8, 19, 41, 50, 35, 40, 33, 34, 22, 6, 30, 11, 44, 5, 9, 15, 14, 12, 29, 42, 32, 27, 45, 48, 16, 7, 17, 10, 43, 36, 28, 26, 47, 18, 52, 13, 20, 25, 38, 23, 49, 1, 2, 37, 21, 39, 51, 24, 31 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "27", "1 -0.36", "12 0.28", "13 -0.28", "15 0.14", "16 -0.14", "2 -0.53", "20 0.08", "22 0.08", "23 -0.3", "24 0.09", "25 0.09", "26 -0.15", "27 0.47", "28 0.47", "29 -0.14", "3 -0.57", "30 0.09", "31 0.28", "4 -0.57", "5 -0.36", "56 0.15", "57 0.15", "58 0.15", "59 0.45", "6 0.14", "60 0.15", "8 0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 56, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "10", "1 1 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "3 7 17 18 hydrophobe", "5 1 8 12 16 20 rings", "6 16 20 22 24 25 26 rings", "6 24 25 27 28 29 30 rings", "6 6 7 11 13 14 15 rings" } } }, count { heavy-atom 31, atom-chiral 3, atom-chiral-def 2, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 5 } } }