PC-Compounds ::= { { id { id cid 60158928 }, 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, 70, 71, 72 }, element { o, 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, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 12, 12, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 25, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 30, 31, 32, 33, 33, 33, 34, 34, 34 }, aid2 { 13, 20, 24, 24, 13, 14, 16, 24, 25, 59, 7, 8, 9, 13, 11, 35, 36, 12, 37, 38, 14, 39, 40, 11, 12, 15, 41, 42, 43, 44, 45, 46, 47, 18, 19, 17, 48, 49, 20, 50, 51, 21, 52, 22, 53, 54, 55, 23, 56, 23, 57, 58, 26, 60, 61, 27, 62, 63, 28, 29, 31, 64, 32, 65, 31, 32, 33, 66, 67, 34, 68, 69, 70, 71, 72 }, order { double, 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, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, 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, 70, 71, 72 }, conformers { { x { { -13908, 10, -4 }, { -25746, 10, -4 }, { -18779, 10, -4 }, { -37207, 10, -4 }, { -5492, 10, -4 }, { -26387, 10, -4 }, { -17668, 10, -4 }, { -23923, 10, -4 }, { -41351, 10, -4 }, { -1159, 10, -4 }, { -2921, 10, -4 }, { -9093, 10, -4 }, { -24581, 10, -4 }, { -47758, 10, -4 }, { 13489, 10, -4 }, { -39883, 10, -4 }, { -46533, 10, -4 }, { 1991, 10, -3 }, { 20525, 10, -4 }, { -3795, 10, -3 }, { 33369, 10, -4 }, { 33984, 10, -4 }, { 40406, 10, -4 }, { -16813, 10, -4 }, { 5823, 10, -4 }, { 16242, 10, -4 }, { 22121, 10, -4 }, { 16165, 10, -4 }, { 33517, 10, -4 }, { 33003, 10, -4 }, { 21606, 10, -4 }, { 38957, 10, -4 }, { 38817, 10, -4 }, { 4922, 10, -3 }, { -18323, 10, -4 }, { -21565, 10, -4 }, { -28197, 10, -4 }, { -29014, 10, -4 }, { -42562, 10, -4 }, { -46023, 10, -4 }, { -5403, 10, -4 }, { 2251, 10, -4 }, { 1834, 10, -4 }, { -5471, 10, -4 }, { -8082, 10, -4 }, { -56511, 10, -4 }, { -50477, 10, -4 }, { -46471, 10, -4 }, { -30537, 10, -4 }, { -48418, 10, -4 }, { -56261, 10, -4 }, { 14906, 10, -4 }, { 15644, 10, -4 }, { -35911, 10, -4 }, { -43277, 10, -4 }, { 3838, 10, -3 }, { 39465, 10, -4 }, { 50887, 10, -4 }, { -5088, 10, -4 }, { 2243, 10, -4 }, { 10168, 10, -4 }, { 24297, 10, -4 }, { 11806, 10, -4 }, { 7239, 10, -4 }, { 38238, 10, -4 }, { 1687, 10, -3 }, { 47847, 10, -4 }, { 43397, 10, -4 }, { 30843, 10, -4 }, { 57563, 10, -4 }, { 53239, 10, -4 }, { 44842, 10, -4 } }, y { { -1369, 10, -4 }, { 27249, 10, -4 }, { 23708, 10, -4 }, { -716, 10, -4 }, { 34922, 10, -4 }, { -2106, 10, -3 }, { -31118, 10, -4 }, { -21693, 10, -4 }, { -23382, 10, -4 }, { -3219, 10, -3 }, { -30944, 10, -4 }, { -2127, 10, -3 }, { -6655, 10, -4 }, { -9761, 10, -4 }, { -32159, 10, -4 }, { 13196, 10, -4 }, { 20445, 10, -4 }, { -20111, 10, -4 }, { -44175, 10, -4 }, { 20534, 10, -4 }, { -20079, 10, -4 }, { -44144, 10, -4 }, { -32096, 10, -4 }, { 28215, 10, -4 }, { 37588, 10, -4 }, { 26437, 10, -4 }, { 24377, 10, -4 }, { 15397, 10, -4 }, { 31442, 10, -4 }, { 20551, 10, -4 }, { 13484, 10, -4 }, { 29529, 10, -4 }, { 18509, 10, -4 }, { 7339, 10, -4 }, { -29279, 10, -4 }, { -41245, 10, -4 }, { -30992, 10, -4 }, { -13478, 10, -4 }, { -26519, 10, -4 }, { -31036, 10, -4 }, { -41839, 10, -4 }, { -39191, 10, -4 }, { -21742, 10, -4 }, { -11232, 10, -4 }, { -22456, 10, -4 }, { -8459, 10, -4 }, { -7912, 10, -4 }, { 13452, 10, -4 }, { 18153, 10, -4 }, { 30792, 10, -4 }, { 15947, 10, -4 }, { -10544, 10, -4 }, { -53628, 10, -4 }, { 10363, 10, -4 }, { 2594, 10, -3 }, { -10693, 10, -4 }, { -535, 10, -2 }, { -32069, 10, -4 }, { 38133, 10, -4 }, { 38885, 10, -4 }, { 47091, 10, -4 }, { 28722, 10, -4 }, { 17009, 10, -4 }, { 9902, 10, -4 }, { 38474, 10, -4 }, { 6454, 10, -4 }, { 35085, 10, -4 }, { 27826, 10, -4 }, { 16211, 10, -4 }, { 955, 10, -3 }, { 6142, 10, -4 }, { -2216, 10, -4 } }, z { { -14894, 10, -4 }, { 6114, 10, -4 }, { 2771, 10, -3 }, { -12328, 10, -4 }, { 12348, 10, -4 }, { -7148, 10, -4 }, { -14804, 10, -4 }, { 8062, 10, -4 }, { -10305, 10, -4 }, { 4456, 10, -4 }, { -10742, 10, -4 }, { 1177, 10, -3 }, { -1213, 10, -3 }, { -8477, 10, -4 }, { 8443, 10, -4 }, { -15273, 10, -4 }, { -3647, 10, -4 }, { 11297, 10, -4 }, { 9256, 10, -4 }, { 8945, 10, -4 }, { 14962, 10, -4 }, { 12921, 10, -4 }, { 15775, 10, -4 }, { 16471, 10, -4 }, { 20926, 10, -4 }, { 20517, 10, -4 }, { 6773, 10, -4 }, { -2086, 10, -4 }, { 2931, 10, -4 }, { -18628, 10, -4 }, { -14786, 10, -4 }, { -9769, 10, -4 }, { -32208, 10, -4 }, { -32453, 10, -4 }, { -25603, 10, -4 }, { -13113, 10, -4 }, { 12039, 10, -4 }, { 13242, 10, -4 }, { -20762, 10, -4 }, { -4029, 10, -4 }, { 7594, 10, -4 }, { -15812, 10, -4 }, { -14351, 10, -4 }, { 9331, 10, -4 }, { 22632, 10, -4 }, { -14906, 10, -4 }, { 196, 10, -3 }, { -24027, 10, -4 }, { -1811, 10, -3 }, { -6765, 10, -4 }, { -136, 10, -3 }, { 10689, 10, -4 }, { 7036, 10, -4 }, { 12444, 10, -4 }, { 16856, 10, -4 }, { 1715, 10, -3 }, { 13546, 10, -4 }, { 18619, 10, -4 }, { 2722, 10, -4 }, { 31198, 10, -4 }, { 17635, 10, -4 }, { 27609, 10, -4 }, { 2398, 10, -3 }, { 755, 10, -4 }, { 9741, 10, -4 }, { -21589, 10, -4 }, { -12637, 10, -4 }, { -3576, 10, -3 }, { -39386, 10, -4 }, { -2571, 10, -3 }, { -42563, 10, -4 }, { -29374, 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 "0395F3D000000001" }, { 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 { 684357, 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 { 40602, 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 { "10079526 769 17970919864841669990", "10190108 129 17975441288757061339", "10677394 325 18114479873060830310", "10815517 723 17473546850701137602", "10816530 145 17828470384572173274", "1100329 8 18197485239344943209", "11285246 1 18123783987114245900", "11513181 2 17701244838113996054", "11582403 64 16480186924355912856", "12156800 1 17416408650014073674", "12202916 173 16617267501013575084", "1361 2 16107527781332469336", "13615921 28 18056452029131792525", "13642711 20 16324789698675440895", "14114211 68 18188219809275933607", "14725015 67 17478300481669472073", "15264996 154 18340772516466659151", "15351339 4 18411414055480611016", "17627616 140 18409455764651441025", "18336668 15 18121204386136253336", "20764821 26 18269538572279428689", "3493558 16 17984687931652674203", "354706 35 16755201260635877101", "463206 1 18197771116357547905", "469060 322 17393319910700436906", "46939830 39 17535745183885277510", "474144 1 18193286199589702196", "50677037 204 18052250692661149498", "508706 21 16970533998543518264", "56611832 30 17339815866781049023", "9831354 38 17977420199212613710" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 67213, 10, -2 }, { 91, 10, -1 }, { 71, 10, -1 }, { 277, 10, -2 }, { 209, 10, -2 }, { 371, 10, -2 }, { -1, 10, 0 }, { -242, 10, -2 }, { -513, 10, -2 }, { -427, 10, -2 }, { 393, 10, -2 }, { -268, 10, -2 }, { -172, 10, -2 }, { -402, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1414851, 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 { 3768, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 189, 30, 80, 174, 138, 145, 171, 51, 156, 115, 176, 100, 63, 45, 187, 40, 23, 92, 165, 99, 96, 67, 186, 178, 158, 153, 183, 184, 144, 139, 68, 155, 18, 117, 70, 12, 13, 129, 114, 179, 154, 48, 85, 65, 59, 110, 69, 91, 146, 132, 35, 102, 126, 103, 192, 195, 47, 39, 74, 159, 3, 38, 137, 173, 79, 34, 124, 107, 140, 134, 93, 77, 29, 120, 149, 49, 55, 5, 150, 17, 193, 143, 163, 116, 44, 19, 131, 36, 88, 164, 181, 170, 82, 32, 52, 75, 108, 182, 71, 161, 111, 15, 128, 97, 172, 112, 122, 54, 185, 98, 73, 57, 101, 175, 64, 152, 105, 188, 157, 142, 10, 78, 89, 148, 42, 56, 25, 41, 81, 177, 61, 123, 125, 118, 58, 16, 76, 119, 151, 21, 86, 162, 24, 8, 66, 4, 135, 136, 28, 2, 121, 133, 109, 50, 141, 194, 94, 190, 6, 127, 95, 26, 180, 130, 22, 20, 84, 113, 167, 27, 14, 104, 53, 166, 60, 72, 11, 62, 9, 87, 33, 83, 196, 160, 191, 106, 169, 7, 90, 31, 147, 43, 46, 168, 37 } } } } }, 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 { "37", "1 -0.57", "10 0.14", "13 0.57", "14 0.3", "15 -0.14", "16 0.3", "18 -0.15", "19 -0.15", "2 -0.43", "20 0.28", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.78", "25 0.3", "26 0.14", "27 -0.14", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.14", "31 -0.15", "32 -0.15", "33 0.14", "4 -0.66", "5 -0.73", "52 0.15", "53 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.37", "6 0.06", "64 0.15", "65 0.15", "66 0.15", "67 0.15" } }, { 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 { 126, 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 { "8", "1 1 acceptor", "1 3 acceptor", "1 34 hydrophobe", "1 5 donor", "5 4 6 9 13 14 rings", "6 15 18 19 21 22 23 rings", "6 27 28 29 30 31 32 rings", "6 6 7 8 10 11 12 rings" } } }, count { heavy-atom 34, 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 } } }