PC-Compounds ::= { { id { id cid 53383128 }, 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 }, element { 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, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 15, 15, 16, 16, 17, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33 }, aid2 { 14, 17, 7, 14, 45, 13, 16, 17, 18, 19, 26, 27, 8, 9, 34, 10, 35, 36, 11, 37, 38, 12, 39, 40, 12, 41, 42, 43, 44, 14, 15, 46, 20, 21, 18, 22, 19, 23, 24, 26, 47, 27, 48, 25, 49, 28, 50, 29, 30, 28, 51, 52, 53, 54, 31, 55, 32, 56, 33, 57, 33, 58, 59 }, order { double, double, single, single, single, single, single, single, single, double, double, 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, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 13, above 4, top 14, bottom 15, below 46, parity any, 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 }, conformers { { x { { -12244, 10, -4 }, { 15878, 10, -4 }, { -31013, 10, -4 }, { 2515, 10, -4 }, { 25146, 10, -4 }, { 167, 10, -3 }, { -40958, 10, -4 }, { -45184, 10, -4 }, { -53058, 10, -4 }, { -53732, 10, -4 }, { -61593, 10, -4 }, { -65768, 10, -4 }, { -92, 10, -2 }, { -17381, 10, -4 }, { -5387, 10, -4 }, { 1591, 10, -4 }, { 14346, 10, -4 }, { 12946, 10, -4 }, { 26181, 10, -4 }, { 236, 10, -3 }, { -961, 10, -3 }, { -10263, 10, -4 }, { 12311, 10, -4 }, { 39394, 10, -4 }, { -10779, 10, -4 }, { 5587, 10, -4 }, { -5847, 10, -4 }, { 506, 10, -4 }, { 45602, 10, -4 }, { 45621, 10, -4 }, { 5804, 10, -3 }, { 58057, 10, -4 }, { 64266, 10, -4 }, { -36295, 10, -4 }, { -50966, 10, -4 }, { -36381, 10, -4 }, { -4978, 10, -3 }, { -59294, 10, -4 }, { -57169, 10, -4 }, { -47634, 10, -4 }, { -56084, 10, -4 }, { -70538, 10, -4 }, { -71273, 10, -4 }, { -72633, 10, -4 }, { -34249, 10, -4 }, { -15217, 10, -4 }, { 5777, 10, -4 }, { -15629, 10, -4 }, { -19478, 10, -4 }, { 21101, 10, -4 }, { -20025, 10, -4 }, { 11596, 10, -4 }, { -8874, 10, -4 }, { 131, 10, -4 }, { 40884, 10, -4 }, { 40877, 10, -4 }, { 62878, 10, -4 }, { 62904, 10, -4 }, { 7395, 10, -3 } }, y { { -2145, 10, -4 }, { -12698, 10, -4 }, { -445, 10, -3 }, { 3986, 10, -4 }, { 20656, 10, -4 }, { -45432, 10, -4 }, { -4095, 10, -4 }, { 10303, 10, -4 }, { -12787, 10, -4 }, { 16412, 10, -4 }, { -664, 10, -3 }, { 7642, 10, -4 }, { -4609, 10, -4 }, { -3437, 10, -4 }, { -18931, 10, -4 }, { 17718, 10, -4 }, { -1294, 10, -4 }, { 25748, 10, -4 }, { 8139, 10, -4 }, { -21954, 10, -4 }, { -29144, 10, -4 }, { 23483, 10, -4 }, { 3937, 10, -3 }, { 3045, 10, -4 }, { 37055, 10, -4 }, { -3524, 10, -3 }, { -4211, 10, -3 }, { 45012, 10, -4 }, { -7215, 10, -4 }, { 85, 10, -2 }, { -1202, 10, -3 }, { 3696, 10, -4 }, { -6564, 10, -4 }, { -8284, 10, -4 }, { 1038, 10, -3 }, { 16622, 10, -4 }, { -22795, 10, -4 }, { -14077, 10, -4 }, { 26354, 10, -4 }, { 17816, 10, -4 }, { -6719, 10, -4 }, { -12788, 10, -4 }, { 11961, 10, -4 }, { 7507, 10, -4 }, { -504, 10, -3 }, { -1596, 10, -4 }, { -14268, 10, -4 }, { -27631, 10, -4 }, { 17905, 10, -4 }, { 45673, 10, -4 }, { 41407, 10, -4 }, { -38125, 10, -4 }, { -50437, 10, -4 }, { 55574, 10, -4 }, { -11523, 10, -4 }, { 16475, 10, -4 }, { -20002, 10, -4 }, { 7938, 10, -4 }, { -10304, 10, -4 } }, z { { -18076, 10, -4 }, { -4766, 10, -4 }, { -4586, 10, -4 }, { 4553, 10, -4 }, { 202, 10, -3 }, { 14173, 10, -4 }, { -15078, 10, -4 }, { -18181, 10, -4 }, { -11494, 10, -4 }, { -7075, 10, -4 }, { -4, 10, -2 }, { -3765, 10, -4 }, { 5824, 10, -4 }, { -698, 10, -3 }, { 8756, 10, -4 }, { 8116, 10, -4 }, { -551, 10, -4 }, { 6569, 10, -4 }, { -1114, 10, -4 }, { 19901, 10, -4 }, { 317, 10, -4 }, { 12961, 10, -4 }, { 9834, 10, -4 }, { -5456, 10, -4 }, { 16186, 10, -4 }, { 22146, 10, -4 }, { 3438, 10, -4 }, { 14612, 10, -4 }, { 1669, 10, -4 }, { -1668, 10, -3 }, { -2432, 10, -4 }, { -20782, 10, -4 }, { -13657, 10, -4 }, { -24084, 10, -4 }, { -2751, 10, -3 }, { -19865, 10, -4 }, { -8433, 10, -4 }, { -20433, 10, -4 }, { -10148, 10, -4 }, { 1933, 10, -4 }, { 9077, 10, -4 }, { 1135, 10, -4 }, { 4668, 10, -4 }, { -12321, 10, -4 }, { 5021, 10, -4 }, { 14461, 10, -4 }, { 2675, 10, -3 }, { -8554, 10, -4 }, { 14201, 10, -4 }, { 868, 10, -3 }, { 19868, 10, -4 }, { 30708, 10, -4 }, { -2825, 10, -4 }, { 17102, 10, -4 }, { 10463, 10, -4 }, { -22341, 10, -4 }, { 3121, 10, -4 }, { -29527, 10, -4 }, { -16851, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "032E8FD800000001" }, { 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 { 994278, 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 { 50778, 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 { "10010297 198 17835258748408796539", "10162869 55 8358247152539959273", "10165383 225 18113056030554712927", "10190108 129 18336276669766636081", "10675989 125 18409163290754433496", "10906281 52 18200613465705583340", "10930396 42 18194088960023408608", "11135609 187 18260267417578143086", "11421498 54 18337106744630380265", "11445158 3 17318218013647087545", "11578080 2 17899987328596086932", "11763715 3 16382542079500963034", "12058002 1 18049477848303933412", "12160290 23 16955887301445602643", "12166972 35 18334861635948903549", "12293681 160 18410577271044201448", "12553582 1 18269573752973585442", "12788726 201 18341615867817594162", "13149001 5 18194680590813259442", "13911987 19 18334590030801062079", "14028597 1 18264201418373829658", "140371 6 18341059600981309588", "14400156 260 17982182119305188193", "15183329 4 18272934907910598045", "15351339 4 18335694980100489651", "15420108 30 17115508438272614008", "15439362 3 18196086870760929001", "15629462 23 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datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 64746, 10, -2 }, { 1256, 10, -2 }, { 515, 10, -2 }, { 188, 10, -2 }, { 205, 10, -2 }, { 18, 10, -2 }, { -1, 10, -2 }, { -34, 10, -2 }, { 989, 10, -2 }, { 24, 10, -2 }, { -445, 10, -2 }, { -37, 10, -2 }, { -19, 10, -2 }, { -2, 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 { 1422187, 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 { 342, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 43, 36, 9, 18, 40, 28, 24, 16, 27, 44, 8, 35, 33, 29, 32, 39, 21, 26, 3, 7, 25, 19, 10, 22, 23, 31, 34, 4, 17, 37, 30, 6, 20, 11, 38, 42, 13, 15, 5, 41, 12, 14, 2 } } } } }, 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 { "42", "1 -0.57", "13 0.5", "14 0.57", "15 -0.14", "16 0.12", "17 0.63", "18 0.18", "19 0.36", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.09", "25 -0.15", "26 0.16", "27 0.16", "28 -0.15", "29 -0.15", "3 -0.73", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "4 -0.48", "45 0.37", "47 0.15", "48 0.15", "49 0.15", "5 -0.63", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.62", "7 0.3" } }, { 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 { 72, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 5 acceptor", "1 6 acceptor", "6 16 18 22 23 25 28 rings", "6 24 29 30 31 32 33 rings", "6 4 5 16 17 18 19 rings", "6 6 15 20 21 26 27 rings", "6 7 8 9 10 11 12 rings" } } }, count { heavy-atom 33, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }