PC-Compounds ::= { { id { id cid 66553195 }, 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 }, element { s, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 21, 22, 23, 24, 25, 25, 26, 27, 27, 27 }, aid2 { 23, 26, 6, 15, 24, 27, 16, 20, 17, 21, 47, 8, 9, 10, 8, 11, 14, 16, 28, 29, 12, 30, 31, 13, 32, 33, 15, 34, 35, 13, 36, 37, 38, 39, 17, 40, 41, 42, 43, 18, 44, 45, 19, 46, 22, 48, 22, 49, 23, 50, 51, 52, 24, 25, 26, 53, 54, 55, 56, 57 }, order { single, single, single, single, single, 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, single, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 14, bottom 11, below 16, parity counterclockwise, 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 }, conformers { { x { { -56048, 10, -4 }, { 39947, 10, -4 }, { -51081, 10, -4 }, { 17537, 10, -4 }, { -23788, 10, -4 }, { 39072, 10, -4 }, { 14313, 10, -4 }, { 24527, 10, -4 }, { 48008, 10, -4 }, { 46231, 10, -4 }, { 1685, 10, -3 }, { 62268, 10, -4 }, { 61087, 10, -4 }, { -7, 10, -4 }, { 31485, 10, -4 }, { 14898, 10, -4 }, { -1042, 10, -3 }, { 12756, 10, -4 }, { 13365, 10, -4 }, { 18049, 10, -4 }, { -33917, 10, -4 }, { 16058, 10, -4 }, { -47825, 10, -4 }, { -55429, 10, -4 }, { -68174, 10, -4 }, { -69827, 10, -4 }, { -59934, 10, -4 }, { 21632, 10, -4 }, { 23926, 10, -4 }, { 46819, 10, -4 }, { 45872, 10, -4 }, { 44037, 10, -4 }, { 43765, 10, -4 }, { 13989, 10, -4 }, { 10887, 10, -4 }, { 68588, 10, -4 }, { 66811, 10, -4 }, { 64652, 10, -4 }, { 67108, 10, -4 }, { -1052, 10, -4 }, { -1966, 10, -4 }, { 3484, 10, -3 }, { 32777, 10, -4 }, { -8961, 10, -4 }, { -9919, 10, -4 }, { 10701, 10, -4 }, { -24435, 10, -4 }, { 11757, 10, -4 }, { 20182, 10, -4 }, { -33352, 10, -4 }, { -32076, 10, -4 }, { 16584, 10, -4 }, { -75926, 10, -4 }, { -78465, 10, -4 }, { -54801, 10, -4 }, { -69084, 10, -4 }, { -62186, 10, -4 } }, y { { 19778, 10, -4 }, { 18338, 10, -4 }, { -11648, 10, -4 }, { -1409, 10, -3 }, { 6889, 10, -4 }, { 1051, 10, -3 }, { 5057, 10, -4 }, { 9788, 10, -4 }, { 17382, 10, -4 }, { -2974, 10, -4 }, { 1395, 10, -3 }, { 1354, 10, -3 }, { 588, 10, -4 }, { 8133, 10, -4 }, { 1402, 10, -3 }, { -10143, 10, -4 }, { 3734, 10, -4 }, { -18857, 10, -4 }, { -32502, 10, -4 }, { -27429, 10, -4 }, { 3071, 10, -4 }, { -36952, 10, -4 }, { 6161, 10, -4 }, { -616, 10, -4 }, { 5453, 10, -4 }, { 16635, 10, -4 }, { -17815, 10, -4 }, { 19948, 10, -4 }, { 3655, 10, -4 }, { 28269, 10, -4 }, { 13593, 10, -4 }, { -948, 10, -3 }, { -8422, 10, -4 }, { 24303, 10, -4 }, { 10791, 10, -4 }, { 12296, 10, -4 }, { 21355, 10, -4 }, { 2207, 10, -4 }, { -7459, 10, -4 }, { 18915, 10, -4 }, { 3299, 10, -4 }, { 432, 10, -3 }, { 21126, 10, -4 }, { 888, 10, -3 }, { -704, 10, -3 }, { -15463, 10, -4 }, { 16903, 10, -4 }, { -39656, 10, -4 }, { -30378, 10, -4 }, { -7722, 10, -4 }, { 8081, 10, -4 }, { -47541, 10, -4 }, { 2028, 10, -4 }, { 23109, 10, -4 }, { -26547, 10, -4 }, { -21271, 10, -4 }, { -10982, 10, -4 } }, z { { -11515, 10, -4 }, { -621, 10, -3 }, { 10434, 10, -4 }, { -15226, 10, -4 }, { -311, 10, -4 }, { 5757, 10, -4 }, { -51, 10, -4 }, { 10713, 10, -4 }, { 16213, 10, -4 }, { 4268, 10, -4 }, { -1253, 10, -3 }, { 12306, 10, -4 }, { 4313, 10, -4 }, { 4991, 10, -4 }, { -16812, 10, -4 }, { -2569, 10, -4 }, { -5203, 10, -4 }, { 7988, 10, -4 }, { 5388, 10, -4 }, { -17372, 10, -4 }, { -1005, 10, -3 }, { -7507, 10, -4 }, { -5179, 10, -4 }, { 4097, 10, -4 }, { 6026, 10, -4 }, { -1848, 10, -4 }, { 19889, 10, -4 }, { 13784, 10, -4 }, { 19785, 10, -4 }, { 16303, 10, -4 }, { 26284, 10, -4 }, { 12823, 10, -4 }, { -4868, 10, -4 }, { -10227, 10, -4 }, { -21153, 10, -4 }, { 21159, 10, -4 }, { 6108, 10, -4 }, { -5927, 10, -4 }, { 865, 10, -3 }, { 6852, 10, -4 }, { 14652, 10, -4 }, { -20571, 10, -4 }, { -25048, 10, -4 }, { -14744, 10, -4 }, { -7049, 10, -4 }, { 18075, 10, -4 }, { 153, 10, -3 }, { 13396, 10, -4 }, { -27592, 10, -4 }, { -11983, 10, -4 }, { -19642, 10, -4 }, { -9763, 10, -4 }, { 12758, 10, -4 }, { -2385, 10, -4 }, { 24023, 10, -4 }, { 14972, 10, -4 }, { 28141, 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 "03F7856B00000001" }, { 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 { 739474, 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 { 4568, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10670039 82 13973969792501796467", "10835480 77 18337665309892022053", "11093857 5 17823157704118143219", "11421498 54 17418097576740729138", "11719270 70 18409446977164398562", "12166972 35 12540699210658567519", "12422481 6 18260546753123615746", "12596602 18 17418376917841470339", "12730499 353 18341897376589741939", "12788726 201 16487258721311025115", "13073987 5 18271249310190162681", "13583140 156 18272368698847157797", "13631057 29 17701522138751598103", "13782708 43 13624066692203983000", "14461889 52 18334298686812672283", "14863182 85 18409452466533374038", "14910302 57 17749673966368341367", "15183329 4 14764350452862743537", "15849732 13 18186799202146981828", "17349148 13 13551191070099252877", "17913733 40 18343587356306174811", "18222031 100 11025788804164107580", "1979834 28 18408325475436014261", "20197701 30 18342165696656585910", "21033648 29 18198887284195571432", "21521721 280 18202279243085981648", "21623969 137 18412549816648429675", "21781051 124 18262535770370432006", "221357 26 9799692601752952467", "22149856 69 18267045937366178633", "22224240 67 18341602750565595840", "22956985 138 17680979696590297066", "23522609 53 16154289199244528093", "23559900 14 18116441349647788391", "239999 70 18336553720146127959", "3178227 256 18341895220822316456", "32027 91 17827067412752628843", "3411729 13 18340764862454440542", "38695281 34 18131345315144796878", "4073 2 18334298643831038881", "4340502 62 18411700980317295431", "465052 167 17675919889996616664", "59755656 215 18337952294593874604", "9962374 69 11098153170974424361", "9995097 60 18335138670482563855" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 5378, 10, -1 }, { 1742, 10, -2 }, { 309, 10, -2 }, { 159, 10, -2 }, { 2386, 10, -2 }, { 335, 10, -2 }, { -5, 10, -2 }, { -828, 10, -2 }, { 571, 10, -2 }, { -166, 10, -2 }, { -51, 10, -2 }, { -17, 10, -2 }, { 22, 10, -2 }, { 27, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1128206, 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 { 3071, 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, 98, 129, 197, 162, 111, 106, 154, 57, 40, 30, 175, 84, 58, 79, 189, 28, 75, 104, 122, 155, 53, 92, 148, 146, 200, 163, 179, 180, 170, 165, 16, 107, 74, 88, 140, 102, 76, 161, 26, 159, 114, 145, 178, 12, 183, 132, 153, 188, 134, 131, 43, 63, 193, 196, 133, 27, 49, 36, 65, 23, 166, 191, 68, 73, 118, 87, 135, 152, 125, 41, 38, 69, 86, 25, 46, 144, 157, 72, 64, 120, 96, 78, 115, 171, 13, 130, 177, 60, 192, 186, 138, 24, 91, 67, 50, 83, 190, 62, 168, 137, 173, 149, 112, 70, 71, 150, 119, 121, 52, 81, 126, 4, 181, 117, 123, 139, 110, 61, 116, 167, 169, 176, 160, 187, 113, 56, 174, 2, 85, 136, 158, 127, 89, 19, 7, 66, 182, 100, 82, 10, 101, 29, 151, 195, 5, 185, 199, 20, 124, 15, 142, 59, 141, 9, 42, 45, 48, 90, 108, 37, 147, 51, 198, 8, 22, 3, 17, 103, 34, 21, 172, 32, 109, 11, 31, 94, 39, 128, 80, 33, 156, 44, 95, 97, 194, 6, 18, 93, 143, 105, 99, 55, 14, 35, 164, 77, 47, 184, 54 } } } } }, 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 -0.08", "15 0.28", "16 0.17", "17 0.27", "18 -0.15", "19 -0.15", "2 -0.56", "20 0.16", "21 0.45", "22 -0.15", "23 -0.14", "24 0.06", "25 -0.15", "26 -0.11", "27 0.28", "3 -0.34", "4 -0.62", "46 0.15", "47 0.36", "48 0.15", "49 0.15", "5 -0.9", "52 0.15", "53 0.15", "54 0.15", "6 0.28", "7 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 { 88, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 5 donor", "5 1 23 24 25 26 rings", "5 6 9 10 12 13 rings", "6 2 6 7 8 11 15 rings", "6 4 16 18 19 20 22 rings" } } }, count { heavy-atom 27, 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 1 } } }