PC-Compounds ::= { { id { id cid 60193831 }, 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 }, element { 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, 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, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 21, 21, 23, 23, 24, 24, 25, 25, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 21, 52, 22, 26, 29, 9, 10, 12, 13, 18, 22, 17, 20, 45, 22, 27, 51, 9, 10, 13, 14, 31, 32, 33, 34, 12, 15, 16, 35, 36, 37, 38, 39, 17, 19, 16, 40, 41, 42, 43, 18, 21, 44, 20, 23, 24, 46, 47, 25, 48, 26, 49, 26, 50, 28, 53, 54, 30, 55, 56, 57, 58, 59, 60, 61, 62 }, order { single, single, 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, single, single, single, single, single, single, double, single, single, single, single, single, single, single, 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 } }, stereo { tetrahedral { center 18, above 5, top 17, bottom 21, below 44, 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 }, conformers { { x 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10, -4 }, { 53329, 10, -4 }, { 64308, 10, -4 }, { 73266, 10, -4 }, { -68118, 10, -4 }, { -52265, 10, -4 }, { -54029, 10, -4 }, { 72098, 10, -4 }, { 54454, 10, -4 }, { 62591, 10, -4 } }, y { { 3965, 10, -3 }, { -11263, 10, -4 }, { 23435, 10, -4 }, { -28556, 10, -4 }, { 337, 10, -3 }, { 24248, 10, -4 }, { 8832, 10, -4 }, { -9812, 10, -4 }, { -20609, 10, -4 }, { -20399, 10, -4 }, { -5043, 10, -3 }, { -41852, 10, -4 }, { -6014, 10, -4 }, { 2987, 10, -4 }, { -56844, 10, -4 }, { -6525, 10, -3 }, { 14562, 10, -4 }, { 16597, 10, -4 }, { 5516, 10, -4 }, { 19044, 10, -4 }, { 26531, 10, -4 }, { -463, 10, -4 }, { -1964, 10, -4 }, { 2534, 10, -3 }, { 4219, 10, -4 }, { 17673, 10, -4 }, { 6459, 10, -4 }, { 11412, 10, -4 }, { 37256, 10, -4 }, { 26326, 10, -4 }, { -25268, 10, -4 }, { -17487, 10, -4 }, { -1701, 10, -3 }, { -2483, 10, -3 }, { -47039, 10, -4 }, { -41713, 10, -4 }, { -46542, 10, -4 }, { -14899, 10, -4 }, { -937, 10, -4 }, { -57638, 10, -4 }, { -55345, 10, -4 }, { -69389, 10, -4 }, { -71704, 10, -4 }, { 20488, 10, -4 }, { 33815, 10, -4 }, { 25525, 10, -4 }, { 25203, 10, -4 }, { -12498, 10, -4 }, { 35828, 10, -4 }, { -1651, 10, -4 }, { 18025, 10, -4 }, { 458, 10, -2 }, { 1165, 10, -3 }, { -4251, 10, -4 }, { 5941, 10, -4 }, { 9285, 10, -4 }, { 40194, 10, -4 }, { 39014, 10, -4 }, { 43484, 10, -4 }, { 29532, 10, -4 }, { 28768, 10, -4 }, { 32132, 10, -4 } }, z { { 8357, 10, -4 }, { 1738, 10, -4 }, { -6232, 10, -4 }, { 3726, 10, -4 }, { 4685, 10, -4 }, { -168, 10, -3 }, { -9347, 10, -4 }, { 7816, 10, -4 }, { 15966, 10, -4 }, { -345, 10, -3 }, { -6282, 10, -4 }, { 5869, 10, -4 }, { 139, 10, -2 }, { 4034, 10, -4 }, { -9211, 10, -4 }, { -4635, 10, -4 }, { 172, 10, -3 }, { 2378, 10, -4 }, { 2051, 10, -4 }, { -152, 10, -3 }, { 13297, 10, -4 }, { -809, 10, -4 }, { 2766, 10, -4 }, { -4323, 10, -4 }, { -13, 10, -4 }, { -3498, 10, -4 }, { -15756, 10, -4 }, { -7376, 10, -4 }, { -9741, 10, -4 }, { -4427, 10, -4 }, { 23815, 10, -4 }, { 20834, 10, -4 }, { -13291, 10, -4 }, { -4951, 10, -4 }, { -14649, 10, -4 }, { 891, 10, -3 }, { 14196, 10, -4 }, { 15677, 10, -4 }, { 23544, 10, -4 }, { -19583, 10, -4 }, { -2278, 10, -4 }, { 5364, 10, -4 }, { -11935, 10, -4 }, { -7427, 10, -4 }, { -3988, 10, -4 }, { 15828, 10, -4 }, { 22449, 10, -4 }, { 5378, 10, -4 }, { -7013, 10, -4 }, { 552, 10, -4 }, { -10656, 10, -4 }, { 15419, 10, -4 }, { -25398, 10, -4 }, { -17756, 10, -4 }, { 2118, 10, -4 }, { -12703, 10, -4 }, { -11534, 10, -4 }, { -19074, 10, -4 }, { -1523, 10, -4 }, { 1029, 10, -4 }, { 1732, 10, -4 }, { -13689, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03967C2700000001" }, { 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 { 795337, 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 { 66154, 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 { "10290309 65 18267043746627713926", "10411042 1 17115782225542759531", "10675989 125 18122632652104672460", "10940486 97 18189623924090061636", "11386260 185 17044276032202472695", "11488393 25 18048609118449869787", "12160290 23 17825366725671918003", "12293681 160 18202004287558760368", "12788726 201 18118115003481742714", "13540713 4 17843119475243564112", "13690498 29 17906199565266813086", "13757389 114 18262809578181556580", "138480 1 17619623588926690923", "13911987 19 18338528438724070692", "13944108 23 17975408015044772309", "14114211 80 18340781355218664505", "14790565 3 18337394833640988096", "15131766 46 14636865498911781766", "15775530 1 17981317104180480800", "15927050 60 18338229466272278778", 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"ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1241499, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3244, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 8, 12, 7, 5, 14, 11, 9, 13, 2, 10, 4, 3, 6 } } } } }, 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 { "38", "1 -0.68", "10 0.21", "11 -0.19", "12 0.37", "13 0.3", "14 -0.16", "15 -0.2", "16 -0.2", "17 -0.33", "18 0.48", "2 -0.57", "20 -0.15", "21 0.28", "22 0.69", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.08", "27 0.3", "29 0.28", "3 -0.36", "35 0.1", "4 -0.69", "40 0.1", "41 0.1", "42 0.1", "43 0.1", "45 0.27", "48 0.15", "49 0.15", "5 -0.66", "50 0.15", "51 0.37", "52 0.4", "6 0.03", "7 -0.73", "8 0.16", "9 0.21" } }, { 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 { 98, 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 { "13", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 30 hydrophobe", "1 4 cation", "1 6 cation", "1 6 donor", "1 7 donor", "4 4 8 9 10 rings", "5 6 14 17 19 20 rings", "6 19 20 23 24 25 26 rings", "6 5 8 13 14 17 18 rings" } } }, count { heavy-atom 30, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }