PC-Compounds ::= { { id { id cid 69786088 }, 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 }, element { i, i, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 17, 17, 19, 19, 19, 20, 20, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 27 }, aid2 { 18, 21, 22, 27, 16, 7, 9, 28, 8, 16, 30, 8, 11, 12, 10, 13, 15, 19, 17, 29, 18, 31, 20, 32, 16, 22, 23, 21, 33, 18, 34, 35, 36, 37, 21, 38, 24, 25, 39, 26, 40, 26, 41, 42, 43, 44, 45 }, order { single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, double, single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { -5699, 10, -4 }, { 69274, 10, -4 }, { -2086, 10, -3 }, { -33528, 10, -4 }, { 13951, 10, -4 }, { -13483, 10, -4 }, { 9359, 10, -4 }, { -4059, 10, -4 }, { 26333, 10, -4 }, { 3061, 10, -3 }, { 18462, 10, -4 }, { -8374, 10, -4 }, { 34361, 10, -4 }, { -3443, 10, -3 }, { 42914, 10, -4 }, { -27231, 10, -4 }, { 14148, 10, -4 }, { 729, 10, -4 }, { 22208, 10, -4 }, { 46666, 10, -4 }, { 50943, 10, -4 }, { -31022, 10, -4 }, { -44848, 10, -4 }, { -38033, 10, -4 }, { -51859, 10, -4 }, { -48452, 10, -4 }, { -18082, 10, -4 }, { 6927, 10, -4 }, { 28923, 10, -4 }, { -9415, 10, -4 }, { -18695, 10, -4 }, { 31195, 10, -4 }, { 46209, 10, -4 }, { 21394, 10, -4 }, { 27611, 10, -4 }, { 13259, 10, -4 }, { 19248, 10, -4 }, { 52742, 10, -4 }, { -47595, 10, -4 }, { -35953, 10, -4 }, { -59966, 10, -4 }, { -53915, 10, -4 }, { -9813, 10, -4 }, { -14668, 10, -4 }, { -2657, 10, -3 } }, y { { 60792, 10, -4 }, { -24925, 10, -4 }, { -18053, 10, -4 }, { 16698, 10, -4 }, { 1206, 10, -4 }, { 7011, 10, -4 }, { 14553, 10, -4 }, { 17406, 10, -4 }, { -4755, 10, -4 }, { -16148, 10, -4 }, { 2495, 10, -3 }, { 30654, 10, -4 }, { 858, 10, -4 }, { -5107, 10, -4 }, { -21931, 10, -4 }, { 7102, 10, -4 }, { 38199, 10, -4 }, { 41051, 10, -4 }, { -22365, 10, -4 }, { -4925, 10, -4 }, { -16319, 10, -4 }, { -17274, 10, -4 }, { -4524, 10, -4 }, { -28859, 10, -4 }, { -1611, 10, -3 }, { -28277, 10, -4 }, { -30905, 10, -4 }, { -5283, 10, -4 }, { 23053, 10, -4 }, { -2023, 10, -4 }, { 33095, 10, -4 }, { 9573, 10, -4 }, { -30823, 10, -4 }, { 4615, 10, -3 }, { -30254, 10, -4 }, { -26886, 10, -4 }, { -14922, 10, -4 }, { -425, 10, -4 }, { 4885, 10, -4 }, { -38657, 10, -4 }, { -15659, 10, -4 }, { -37292, 10, -4 }, { -29646, 10, -4 }, { -3794, 10, -3 }, { -34765, 10, -4 } }, z { { 225, 10, -4 }, { -10816, 10, -4 }, { 12247, 10, -4 }, { 5345, 10, -4 }, { 3071, 10, -4 }, { -2068, 10, -4 }, { 2406, 10, -4 }, { -121, 10, -4 }, { 68, 10, -4 }, { 6882, 10, -4 }, { 4305, 10, -4 }, { -749, 10, -4 }, { -9864, 10, -4 }, { -2709, 10, -4 }, { 3766, 10, -4 }, { 635, 10, -4 }, { 3678, 10, -4 }, { 115, 10, -3 }, { 17562, 10, -4 }, { -12981, 10, -4 }, { -6166, 10, -4 }, { 3199, 10, -4 }, { -11965, 10, -4 }, { -149, 10, -4 }, { -15314, 10, -4 }, { -9407, 10, -4 }, { 1777, 10, -3 }, { 6477, 10, -4 }, { 6545, 10, -4 }, { -4388, 10, -4 }, { -307, 10, -3 }, { -15528, 10, -4 }, { 9095, 10, -4 }, { 5243, 10, -4 }, { 22908, 10, -4 }, { 13173, 10, -4 }, { 2503, 10, -3 }, { -20793, 10, -4 }, { -16665, 10, -4 }, { 4007, 10, -4 }, { -22527, 10, -4 }, { -12026, 10, -4 }, { 24836, 10, -4 }, { 101, 10, -2 }, { 23517, 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 "0428D9E800000006" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1103412, 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 { 50748, 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 18412825797855352270", "10556698 54 17323175660764227509", "10622 236 17342639378581879231", "11056379 131 18124319303152697084", "114674 6 18046058521623254547", "12107183 9 18271539632772778977", "12124843 1 18259700124870507015", "12553582 1 18336547127212663897", "12788726 201 18191585242168911554", "13009979 54 17989497333141092753", "13533116 47 18125157384706237503", "13631057 29 18339361856317440382", "138480 1 14880594773273194929", "14114206 34 18262503789362925452", "14117953 113 18201717311145493295", "14251757 5 18263648372435631324", "14659021 117 18337950087281358520", "14790565 3 17690562987707541529", "14866123 147 18269559330368209193", "14931854 50 18114455691255814799", "14950920 106 14117214192516285142", "15250474 111 17974002848190770306", "15968369 26 17902505231650881956", "17492 89 18197775707999281783", "19427546 20 18194127313844153092", "20505436 4 17322130927007152424", "20775438 99 17549514741578804783", "21133410 32 16227764210268941538", "23559900 14 18267011937962054981", "23929065 36 18194666104664056704", "255183 313 17910413692113978585", "255183 451 18271525398407186799", "3004659 81 18114177523651503974", "3504750 166 17612582329922718130", "4017518 198 16610244323405420830", "4280585 95 18409441475806982760", "4409770 3 18121500142164722397", "463206 1 18334581247624960811", "5486654 36 18338811060762569577", "6669772 16 17621890111931082588", "6695519 79 16828416640860900193", "7970288 3 18343299254121599974", "9709674 26 18120369024198941355" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55782, 10, -2 }, { 1221, 10, -2 }, { 698, 10, -2 }, { 13, 10, -1 }, { 1348, 10, -2 }, { 124, 10, -1 }, { 13, 10, -2 }, { -1641, 10, -2 }, { -604, 10, -2 }, { -537, 10, -2 }, { 77, 10, -2 }, { 5, 10, -2 }, { -117, 10, -2 }, { -36, 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 { 116063, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3245, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 6, 120, 148, 61, 86, 136, 161, 66, 49, 134, 125, 113, 50, 25, 76, 101, 71, 104, 108, 115, 27, 152, 41, 99, 150, 3, 47, 28, 12, 26, 30, 137, 154, 163, 165, 65, 21, 105, 131, 5, 124, 51, 132, 82, 17, 22, 121, 42, 10, 53, 117, 15, 2, 102, 23, 60, 84, 129, 73, 95, 153, 139, 89, 143, 110, 13, 85, 72, 62, 24, 57, 127, 1, 97, 149, 67, 92, 35, 44, 83, 88, 14, 74, 77, 126, 81, 123, 68, 9, 70, 69, 155, 7, 56, 34, 11, 140, 58, 144, 116, 112, 162, 145, 138, 46, 31, 158, 167, 78, 128, 98, 59, 109, 90, 133, 75, 16, 111, 103, 164, 118, 4, 122, 19, 100, 91, 106, 107, 142, 80, 157, 36, 96, 38, 93, 151, 94, 130, 159, 8, 45, 18, 39, 119, 64, 156, 40, 63, 37, 20, 141, 43, 52, 32, 48, 147, 54, 55, 166, 29, 87, 114, 33, 146, 135, 79, 160 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.08", "10 -0.14", "11 -0.15", "12 -0.15", "13 -0.15", "14 0.09", "15 -0.15", "16 0.54", "17 -0.15", "18 0.08", "19 0.14", "2 -0.08", "20 -0.15", "21 0.08", "22 0.08", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.28", "28 0.4", "29 0.15", "3 -0.36", "30 0.37", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "5 -0.6", "6 -0.55", "7 0.1", "8 0.12", "9 0.1" } }, { 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 { 6, 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 { "10", "1 1 hydrophobe", "1 2 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 5 donor", "1 6 donor", "6 14 22 23 24 25 26 rings", "6 7 8 11 12 17 18 rings", "6 9 10 13 15 20 21 rings" } } }, count { heavy-atom 27, 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 2 } } }