PC-Compounds ::= { { id { id cid 53239838 }, 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 }, element { cl, s, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 6, 6, 7, 8, 9, 9, 9, 10, 11, 11, 12, 13, 13, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 25, 26, 26, 27, 27 }, aid2 { 28, 4, 5, 6, 11, 8, 15, 7, 13, 10, 12, 10, 12, 15, 14, 17, 18, 16, 14, 29, 30, 22, 23, 24, 20, 31, 21, 32, 20, 21, 25, 33, 34, 35, 36, 37, 26, 38, 27, 39, 40, 41, 42, 28, 43, 28, 44 }, order { single, double, double, single, single, single, single, single, single, double, double, single, single, double, single, double, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { -24504, 10, -4 }, { -13014, 10, -4 }, { 46623, 10, -4 }, { -15691, 10, -4 }, { -16803, 10, -4 }, { 3009, 10, -4 }, { 7054, 10, -4 }, { 36609, 10, -4 }, { 29115, 10, -4 }, { 20334, 10, -4 }, { -23843, 10, -4 }, { 26252, 10, -4 }, { 13213, 10, -4 }, { 24733, 10, -4 }, { 42042, 10, -4 }, { 13996, 10, -4 }, { -28951, 10, -4 }, { -27124, 10, -4 }, { -40622, 10, -4 }, { -3734, 10, -3 }, { -35512, 10, -4 }, { 51469, 10, -4 }, { 9068, 10, -4 }, { 7017, 10, -4 }, { -49592, 10, -4 }, { -2837, 10, -4 }, { -4888, 10, -4 }, { -9814, 10, -4 }, { 11538, 10, -4 }, { 3476, 10, -3 }, { -26453, 10, -4 }, { -23177, 10, -4 }, { -41305, 10, -4 }, { -37988, 10, -4 }, { 55675, 10, -4 }, { 59781, 10, -4 }, { 46544, 10, -4 }, { 14389, 10, -4 }, { 10673, 10, -4 }, { -48403, 10, -4 }, { -47274, 10, -4 }, { -60037, 10, -4 }, { -6556, 10, -4 }, { -10232, 10, -4 } }, y { { 38927, 10, -4 }, { -2834, 10, -3 }, { 10811, 10, -4 }, { -39559, 10, -4 }, { -3034, 10, -3 }, { -23429, 10, -4 }, { -11445, 10, -4 }, { 19971, 10, -4 }, { -119, 10, -3 }, { -1203, 10, -3 }, { -15396, 10, -4 }, { 1257, 10, -3 }, { -31498, 10, -4 }, { -24289, 10, -4 }, { -1754, 10, -4 }, { 18939, 10, -4 }, { -5837, 10, -4 }, { -14882, 10, -4 }, { 4749, 10, -4 }, { 4235, 10, -4 }, { -4809, 10, -4 }, { -12703, 10, -4 }, { 1719, 10, -3 }, { 26868, 10, -4 }, { 1552, 10, -3 }, { 23371, 10, -4 }, { 3305, 10, -3 }, { 31301, 10, -4 }, { -41436, 10, -4 }, { -27611, 10, -4 }, { -6019, 10, -4 }, { -22158, 10, -4 }, { 11587, 10, -4 }, { -4508, 10, -4 }, { -1653, 10, -3 }, { -9321, 10, -4 }, { -2095, 10, -3 }, { 11117, 10, -4 }, { 28314, 10, -4 }, { 24722, 10, -4 }, { 18002, 10, -4 }, { 12308, 10, -4 }, { 21923, 10, -4 }, { 39185, 10, -4 } }, z { { -14, 10, -1 }, { -5117, 10, -4 }, { 9333, 10, -4 }, { 4174, 10, -4 }, { -19253, 10, -4 }, { -4422, 10, -4 }, { 123, 10, -4 }, { 6346, 10, -4 }, { 2509, 10, -4 }, { -119, 10, -3 }, { 1018, 10, -4 }, { 2291, 10, -4 }, { -8526, 10, -4 }, { -6531, 10, -4 }, { 7009, 10, -4 }, { -1641, 10, -4 }, { -7764, 10, -4 }, { 14565, 10, -4 }, { 1055, 10, -3 }, { -2998, 10, -4 }, { 19331, 10, -4 }, { 9688, 10, -4 }, { -14573, 10, -4 }, { 7468, 10, -4 }, { 15646, 10, -4 }, { -18396, 10, -4 }, { 3646, 10, -4 }, { -9286, 10, -4 }, { -12452, 10, -4 }, { -8791, 10, -4 }, { -18333, 10, -4 }, { 21597, 10, -4 }, { -9946, 10, -4 }, { 29909, 10, -4 }, { 34, 10, -3 }, { 15962, 10, -4 }, { 1493, 10, -3 }, { -21858, 10, -4 }, { 17608, 10, -4 }, { 9824, 10, -4 }, { 26059, 10, -4 }, { 15046, 10, -4 }, { -28506, 10, -4 }, { 10854, 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 "032C601E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 601309, 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 { 40617, 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 { "10119406 146 14305843745311176351", "10675989 125 16678914343920458172", "10708813 3 18053662761326466688", "11014199 57 17977667841803348938", "11513181 2 17845945021956761159", "12156800 1 16402589565177057245", "12422481 6 18337112250525207704", "12553582 1 18335431196067794837", "12633257 1 18343580737592506704", "13075007 39 17898604014398446353", "13122387 1 16608578558977743005", "13140716 1 18338514252700163154", "13402501 40 18264205816621066533", "13965767 371 18413383246325127858", "14068700 675 17555150812153790583", "14725015 67 17973168323017226923", "14790565 3 17760371389678455228", "14840074 17 18262534661783560036", "15003188 8 18412542128487944033", "15420108 30 18202557389183852342", "15840311 113 17628377982697095993", "20739085 24 18334868246388575796", "20764821 26 17979348664427408080", "22113638 7 18340208600092146609", "22182313 1 18126003759324818190", "238 59 16893972229542688277", "238918 7 18267582407865303855", "350125 39 18410576180961427432", "513532 50 17631189518973583229", "7064713 232 18272933833952392224", "7097593 13 18047476913187553399" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5494, 10, -1 }, { 824, 10, -2 }, { 513, 10, -2 }, { 158, 10, -2 }, { 227, 10, -2 }, { 0, 10, 0 }, { -9, 10, -2 }, { 5, 10, -1 }, { 455, 10, -2 }, { -157, 10, -2 }, { -187, 10, -2 }, { -111, 10, -2 }, { 18, 10, -2 }, { 94, 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 { 118774, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3051, 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 { 1, 40, 23, 18, 2, 15, 26, 19, 20, 32, 30, 34, 13, 39, 11, 29, 28, 35, 6, 4, 37, 5, 25, 36, 41, 22, 31, 33, 24, 17, 21, 14, 10, 16, 8, 3, 27, 9, 7, 38, 12 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 -0.18", "10 0.29", "11 -0.01", "12 0.23", "13 -0.3", "14 -0.15", "15 -0.04", "16 0.05", "17 -0.15", "18 -0.15", "19 -0.14", "2 1.29", "20 -0.15", "21 -0.15", "22 0.18", "23 -0.15", "24 -0.15", "25 0.14", "26 -0.15", "27 -0.15", "28 0.18", "29 0.15", "3 -0.02", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "38 0.15", "39 0.15", "4 -0.65", "43 0.15", "44 0.15", "5 -0.65", "6 0.58", "7 -0.71", "8 -0.41" } }, { 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 { 4, 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 { "8", "1 4 acceptor", "1 5 acceptor", "1 7 acceptor", "1 8 acceptor", "5 3 8 9 12 15 rings", "5 6 7 10 13 14 rings", "6 11 17 18 19 20 21 rings", "6 16 23 24 26 27 28 rings" } } }, count { heavy-atom 28, 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 1 } } }