PC-Compounds ::= { { id { id cid 51269916 }, 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 }, element { s, o, o, o, o, o, n, n, 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, 1, 2, 2, 3, 3, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 12, 13, 13, 13, 16, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 23, 23, 23, 24, 24, 24 }, aid2 { 11, 12, 14, 21, 17, 22, 14, 15, 16, 11, 16, 28, 15, 23, 30, 10, 12, 13, 11, 14, 15, 25, 26, 27, 17, 18, 19, 20, 22, 29, 31, 32, 33, 24, 34, 35, 36, 37, 38, 39, 40, 41, 42 }, order { single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single, single, 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 }, conformers { { x { { 141, 10, -2 }, { -5055, 10, -4 }, { -362, 10, -2 }, { 12526, 10, -4 }, { 51391, 10, -4 }, { -11917, 10, -4 }, { -8839, 10, -4 }, { 41408, 10, -4 }, { 26537, 10, -4 }, { 12647, 10, -4 }, { 4762, 10, -4 }, { 28741, 10, -4 }, { 37364, 10, -4 }, { 7101, 10, -4 }, { 411, 10, -2 }, { -16432, 10, -4 }, { -3121, 10, -3 }, { -41413, 10, -4 }, { -53445, 10, -4 }, { -40164, 10, -4 }, { -11591, 10, -4 }, { -49736, 10, -4 }, { 53058, 10, -4 }, { -24732, 10, -4 }, { 34495, 10, -4 }, { 4648, 10, -3 }, { 39813, 10, -4 }, { -14136, 10, -4 }, { -63575, 10, -4 }, { 32942, 10, -4 }, { -49994, 10, -4 }, { -34699, 10, -4 }, { -3485, 10, -3 }, { -5177, 10, -4 }, { -13426, 10, -4 }, { -55225, 10, -4 }, { 60142, 10, -4 }, { 49795, 10, -4 }, { 57786, 10, -4 }, { -29986, 10, -4 }, { -31179, 10, -4 }, { -23058, 10, -4 } }, y { { -13325, 10, -4 }, { 26435, 10, -4 }, { 1723, 10, -4 }, { 35282, 10, -4 }, { -7246, 10, -4 }, { -23895, 10, -4 }, { -528, 10, -4 }, { -23921, 10, -4 }, { 9125, 10, -4 }, { 1229, 10, -3 }, { 1008, 10, -4 }, { -4455, 10, -4 }, { 19274, 10, -4 }, { 25583, 10, -4 }, { -11601, 10, -4 }, { -12496, 10, -4 }, { -10908, 10, -4 }, { -20132, 10, -4 }, { -12691, 10, -4 }, { -34816, 10, -4 }, { 39173, 10, -4 }, { 551, 10, -4 }, { -32407, 10, -4 }, { 37976, 10, -4 }, { 28508, 10, -4 }, { 15825, 10, -4 }, { 21698, 10, -4 }, { 8152, 10, -4 }, { -16459, 10, -4 }, { -27018, 10, -4 }, { -39642, 10, -4 }, { -38561, 10, -4 }, { -37944, 10, -4 }, { 46544, 10, -4 }, { 42304, 10, -4 }, { 9846, 10, -4 }, { -30323, 10, -4 }, { -42821, 10, -4 }, { -30496, 10, -4 }, { 47564, 10, -4 }, { 30522, 10, -4 }, { 34611, 10, -4 } }, z { { 357, 10, -4 }, { -3933, 10, -4 }, { 1487, 10, -4 }, { 8005, 10, -4 }, { 6193, 10, -4 }, { 462, 10, -4 }, { 1028, 10, -4 }, { -6454, 10, -4 }, { 1518, 10, -4 }, { 1691, 10, -4 }, { 1107, 10, -4 }, { 81, 10, -3 }, { 2041, 10, -4 }, { 2388, 10, -4 }, { 432, 10, -4 }, { 719, 10, -4 }, { 99, 10, -3 }, { 817, 10, -4 }, { 123, 10, -3 }, { 294, 10, -4 }, { -3927, 10, -4 }, { 1631, 10, -4 }, { -7538, 10, -4 }, { -11348, 10, -4 }, { -3087, 10, -4 }, { -2936, 10, -4 }, { 12431, 10, -4 }, { 1385, 10, -4 }, { 1237, 10, -4 }, { -1114, 10, -3 }, { 209, 10, -4 }, { 901, 10, -3 }, { -8753, 10, -4 }, { -8879, 10, -4 }, { 6408, 10, -4 }, { 2018, 10, -4 }, { 512, 10, -4 }, { -705, 10, -3 }, { -17201, 10, -4 }, { -11572, 10, -4 }, { -6579, 10, -4 }, { -21633, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "030E511C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 432654, 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 { 40598, 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 { "10050765 1 18337954464475505428", "10411042 1 18411703158045380630", "10688039 33 18187365437154532381", "1100329 8 17183336223567834995", "116883 192 18410012113593692692", "12107183 9 18199762357901219979", "12293681 4 18186525427091799291", "12403259 226 18411979187135078009", "12645989 146 18342454838076619767", "12788726 201 18261393291683832802", "13052359 8 17975970973334082356", "13540713 4 18198611165280221272", "138480 1 15383587284307042421", "14341114 176 18339368573456549811", "14866123 147 17980205188370395883", "15042514 8 18195246607647818656", "15081414 286 18337114578323907745", "15196674 1 18339079401518623435", "15420108 30 17551493867114115256", "15885798 251 18410011035419712450", "15927050 60 17548131131154832413", "1601671 61 18267305524393495776", "17492 89 18196091277555422223", "18335252 114 18410562999848935423", "19591789 44 18338798905614848312", "20645477 70 18410292549278417258", "21065198 57 18268148837206763971", "21267235 1 18411427210517597690", "21279426 13 18336260137825129197", "21307412 95 17336478441395655398", "21478907 32 18267306430779268882", "21641784 216 18041296404094612004", "221490 88 18192717971301134163", "22182313 1 18269817779930488760", "23559900 14 18341326794854222691", "3004659 81 18259707796499286982", "335352 9 18411420584089500151", "3421961 26 18342175604987901938", "350125 39 18411136944512997880", "4409770 3 18118962491002533709", "5104073 3 18340488988368487195", "56633871 153 18339933701174668107", "59755656 215 18193275191873443863", "6443956 14 18410014359893373470", "7164475 11 18335988584465660268", "7237137 82 18190193291066871372", "9709674 26 18120094146150189939" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45845, 10, -2 }, { 109, 10, -1 }, { 507, 10, -2 }, { 75, 10, -2 }, { 47, 10, -2 }, { 358, 10, -2 }, { 7, 10, -2 }, { -1023, 10, -2 }, { 25, 10, -2 }, { 6, 10, -1 }, { 104, 10, -2 }, { -15, 10, -2 }, { 2, 10, -1 }, { 158, 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 { 956487, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2629, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 30, 60, 38, 88, 10, 84, 55, 26, 46, 70, 82, 76, 27, 29, 56, 40, 71, 78, 68, 87, 86, 85, 77, 63, 7, 45, 32, 67, 80, 36, 69, 59, 5, 74, 28, 44, 61, 79, 43, 3, 22, 72, 37, 57, 15, 53, 21, 49, 89, 35, 8, 62, 34, 47, 52, 23, 64, 20, 2, 54, 75, 51, 42, 48, 16, 41, 83, 39, 4, 17, 14, 12, 19, 73, 81, 25, 65, 50, 66, 31, 18, 58, 33, 6, 13, 9, 24, 11 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.08", "10 -0.09", "11 0.1", "12 -0.05", "13 0.18", "14 0.81", "15 0.71", "16 0.71", "17 0.05", "18 -0.18", "19 -0.15", "2 -0.43", "20 0.18", "21 0.28", "22 -0.01", "23 0.3", "28 0.37", "29 0.15", "3 -0.28", "30 0.37", "36 0.15", "4 -0.57", "5 -0.57", "6 -0.57", "7 -0.49", "8 -0.73", "9 -0.18" } }, { 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 { 8, 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 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 8 donor", "5 1 9 10 11 12 rings", "5 3 17 18 19 22 rings" } } }, count { heavy-atom 24, 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 23 } } }