PC-Compounds ::= { { id { id cid 67927909 }, 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 { s, o, 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 15, 16, 25, 6, 7, 8, 11, 13, 14, 25, 26, 56, 9, 31, 32, 10, 33, 34, 11, 35, 36, 10, 37, 38, 39, 40, 12, 41, 42, 43, 44, 15, 17, 16, 18, 20, 21, 19, 45, 23, 46, 22, 25, 22, 47, 24, 48, 49, 24, 50, 51, 27, 52, 53, 28, 54, 55, 29, 57, 58, 30, 59, 60, 61, 62, 63 }, 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, double, single, single, double, single, double, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 4, top 8, bottom 12, below 41, 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 { { -16636, 10, -4 }, { 26301, 10, -4 }, { -20883, 10, -4 }, { -20644, 10, -4 }, { 38697, 10, -4 }, { -32029, 10, -4 }, { -11155, 10, -4 }, { -1528, 10, -3 }, { -33589, 10, -4 }, { -19879, 10, -4 }, { -23763, 10, -4 }, { -21278, 10, -4 }, { -7306, 10, -4 }, { -31039, 10, -4 }, { -4183, 10, -4 }, { -30267, 10, -4 }, { 3456, 10, -4 }, { -42402, 10, -4 }, { 1662, 10, -3 }, { 9074, 10, -4 }, { -40572, 10, -4 }, { 19427, 10, -4 }, { -52592, 10, -4 }, { -51692, 10, -4 }, { 27388, 10, -4 }, { 50107, 10, -4 }, { 60507, 10, -4 }, { 65737, 10, -4 }, { 76444, 10, -4 }, { 81432, 10, -4 }, { -29687, 10, -4 }, { -41268, 10, -4 }, { -3832, 10, -4 }, { -5776, 10, -4 }, { -5822, 10, -4 }, { -13646, 10, -4 }, { -41067, 10, -4 }, { -36761, 10, -4 }, { -15785, 10, -4 }, { -20692, 10, -4 }, { -34296, 10, -4 }, { -10861, 10, -4 }, { -26873, 10, -4 }, { -24346, 10, -4 }, { 2751, 10, -4 }, { -43963, 10, -4 }, { 11481, 10, -4 }, { -4004, 10, -3 }, { 29514, 10, -4 }, { -61232, 10, -4 }, { -59595, 10, -4 }, { 4672, 10, -3 }, { 54361, 10, -4 }, { 56141, 10, -4 }, { 68817, 10, -4 }, { 38947, 10, -4 }, { 69919, 10, -4 }, { 57524, 10, -4 }, { 72379, 10, -4 }, { 84899, 10, -4 }, { 89093, 10, -4 }, { 73266, 10, -4 }, { 85835, 10, -4 } }, y { { -3022, 10, -3 }, { 1243, 10, -3 }, { 31407, 10, -4 }, { -562, 10, -3 }, { 707, 10, -3 }, { 33198, 10, -4 }, { 41678, 10, -4 }, { 17987, 10, -4 }, { 48323, 10, -4 }, { 53897, 10, -4 }, { 7812, 10, -4 }, { 8079, 10, -4 }, { -8109, 10, -4 }, { -15259, 10, -4 }, { -191, 10, -2 }, { -2696, 10, -3 }, { 1, 10, -3 }, { -13806, 10, -4 }, { -2513, 10, -4 }, { -21564, 10, -4 }, { -36523, 10, -4 }, { -13293, 10, -4 }, { -23365, 10, -4 }, { -34719, 10, -4 }, { 6115, 10, -4 }, { 15393, 10, -4 }, { 7842, 10, -4 }, { -4376, 10, -4 }, { -11732, 10, -4 }, { -2408, 10, -3 }, { 29369, 10, -4 }, { 28464, 10, -4 }, { 43557, 10, -4 }, { 39048, 10, -4 }, { 20134, 10, -4 }, { 15237, 10, -4 }, { 51758, 10, -4 }, { 51649, 10, -4 }, { 60217, 10, -4 }, { 6, 10, 0 }, { 10128, 10, -4 }, { 6637, 10, -4 }, { 446, 10, -4 }, { 17785, 10, -4 }, { 6561, 10, -4 }, { -5153, 10, -4 }, { -30026, 10, -4 }, { -45504, 10, -4 }, { -15844, 10, -4 }, { -21868, 10, -4 }, { -4216, 10, -3 }, { 24222, 10, -4 }, { 18773, 10, -4 }, { 466, 10, -3 }, { 14605, 10, -4 }, { 224, 10, -3 }, { -1247, 10, -4 }, { -11319, 10, -4 }, { -14742, 10, -4 }, { -5032, 10, -4 }, { -29174, 10, -4 }, { -31148, 10, -4 }, { -21393, 10, -4 } }, z { { 15938, 10, -4 }, { -1403, 10, -3 }, { -53, 10, -3 }, { -2645, 10, -4 }, { 4819, 10, -4 }, { 877, 10, -3 }, { 3181, 10, -4 }, { 3, 10, -3 }, { 9357, 10, -4 }, { 5649, 10, -4 }, { -7702, 10, -4 }, { -22765, 10, -4 }, { 1473, 10, -4 }, { -2875, 10, -4 }, { 9715, 10, -4 }, { 4936, 10, -4 }, { -2731, 10, -4 }, { -11132, 10, -4 }, { 1227, 10, -4 }, { 1371, 10, -3 }, { 4615, 10, -4 }, { 9485, 10, -4 }, { -1145, 10, -3 }, { -3543, 10, -4 }, { -3372, 10, -4 }, { 1746, 10, -4 }, { -6442, 10, -4 }, { 1111, 10, -4 }, { -6942, 10, -4 }, { 395, 10, -4 }, { 18787, 10, -4 }, { 5314, 10, -4 }, { -4738, 10, -4 }, { 12382, 10, -4 }, { -4776, 10, -4 }, { 10536, 10, -4 }, { 2112, 10, -4 }, { 19293, 10, -4 }, { 13595, 10, -4 }, { -3422, 10, -4 }, { -576, 10, -3 }, { -25674, 10, -4 }, { -28229, 10, -4 }, { -2683, 10, -3 }, { -11291, 10, -4 }, { -17482, 10, -4 }, { 20117, 10, -4 }, { 10737, 10, -4 }, { 12581, 10, -4 }, { -17859, 10, -4 }, { -3729, 10, -4 }, { -3779, 10, -4 }, { 11254, 10, -4 }, { -15988, 10, -4 }, { -8764, 10, -4 }, { 13735, 10, -4 }, { 10757, 10, -4 }, { 325, 10, -3 }, { -16668, 10, -4 }, { -8889, 10, -4 }, { -5534, 10, -4 }, { 2186, 10, -4 }, { 1005, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "040C7F6500000002" }, { 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 { 1048462, 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 { 45701, 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 18268430316441135279", "1100329 8 18410858806958062777", "11227688 84 18193827365517536471", "11578080 2 15982336640960225075", "12166972 35 17677891416849356764", "12293681 160 18189036720899002179", "12788726 201 18336254709033952859", "12954195 1 18408885127086738362", "13782708 43 17775006834162431270", "14068700 675 18261669393376868220", "14118638 360 18335143146492854660", "14347332 77 18411982477417987758", "14713325 29 18342178838575880340", "14790565 3 17401208872369944986", "14866123 147 18411143502163122577", "14931854 50 18042104592491357055", "14955137 171 18051695735430810639", "15082195 135 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-1 }, { 131, 10, -2 }, { 3898, 10, -2 }, { 845, 10, -2 }, { -25, 10, -2 }, { -1045, 10, -2 }, { -347, 10, -2 }, { -1103, 10, -2 }, { 245, 10, -2 }, { -83, 10, -2 }, { -23, 10, -2 }, { -133, 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 { 1256812, 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 { 3405, 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 { 2, 64, 25, 35, 69, 67, 17, 44, 49, 70, 12, 46, 57, 39, 68, 24, 58, 40, 60, 59, 27, 43, 32, 63, 66, 28, 54, 19, 52, 45, 26, 61, 15, 37, 51, 55, 36, 47, 56, 9, 1, 62, 29, 53, 50, 23, 20, 30, 16, 6, 38, 11, 5, 7, 34, 13, 42, 48, 31, 10, 33, 21, 18, 14, 22, 8, 3, 41, 4, 65 } } } } }, 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 { "31", "1 -0.2", "11 0.37", "13 0.1", "14 0.1", "15 0.1", "16 0.1", "17 -0.15", "18 -0.15", "19 0.09", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.54", "26 0.3", "3 -0.81", "4 -0.57", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.73", "50 0.15", "51 0.15", "56 0.37", "6 0.27", "7 0.27", "8 0.27" } }, { 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 { 104, 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 cation", "1 30 hydrophobe", "1 4 cation", "1 5 donor", "5 3 6 7 9 10 rings", "6 1 4 13 14 15 16 rings", "6 13 15 17 19 20 22 rings", "6 14 16 18 21 23 24 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 } } }