PC-Compounds ::= { { id { id cid 52098552 }, 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 }, element { s, o, 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, c, c, c, 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, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 10, 10, 11, 11, 12, 12, 13, 14, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 22, 23, 23, 24, 24, 24, 25, 25, 25, 27, 28, 28, 29, 29, 30, 31, 31, 31 }, aid2 { 9, 14, 12, 16, 23, 24, 13, 26, 9, 11, 13, 9, 10, 17, 26, 43, 12, 15, 14, 32, 33, 34, 15, 18, 35, 19, 20, 21, 22, 36, 37, 38, 21, 39, 22, 40, 41, 42, 27, 28, 26, 44, 45, 27, 29, 31, 46, 30, 47, 30, 48, 49, 50, 51, 52 }, order { single, single, single, single, single, single, double, double, single, single, single, double, single, single, single, single, single, double, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, 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 }, conformers { { x { { -76662, 10, -4 }, { -26347, 10, -4 }, { 61343, 10, -4 }, { -7292, 10, -3 }, { 36344, 10, -4 }, { -73332, 10, -4 }, { -53041, 10, -4 }, { 28655, 10, -4 }, { -65884, 10, -4 }, { -46442, 10, -4 }, { -86914, 10, -4 }, { -31507, 10, -4 }, { -67302, 10, -4 }, { -90551, 10, -4 }, { -52483, 10, -4 }, { -12756, 10, -4 }, { 14849, 10, -4 }, { -104359, 10, -4 }, { -7015, 10, -4 }, { -4695, 10, -4 }, { 6787, 10, -4 }, { 9107, 10, -4 }, { 74106, 10, -4 }, { 52276, 10, -4 }, { 94405, 10, -4 }, { 38271, 10, -4 }, { 81459, 10, -4 }, { 797, 10, -2 }, { 1, 10, 1 }, { 92646, 10, -4 }, { 102261, 10, -4 }, { -93606, 10, -4 }, { -27172, 10, -4 }, { -29304, 10, -4 }, { -46985, 10, -4 }, { -106799, 10, -4 }, { -111758, 10, -4 }, { -105438, 10, -4 }, { -13247, 10, -4 }, { -8483, 10, -4 }, { 11125, 10, -4 }, { 14693, 10, -4 }, { 32077, 10, -4 }, { 52705, 10, -4 }, { 54171, 10, -4 }, { 77044, 10, -4 }, { 74399, 10, -4 }, { 110087, 10, -4 }, { 97029, 10, -4 }, { 95707, 10, -4 }, { 107815, 10, -4 }, { 109374, 10, -4 } }, y { { 16413, 10, -4 }, { 4157, 10, -4 }, { 1487, 10, -4 }, { -28021, 10, -4 }, { -5678, 10, -4 }, { -6832, 10, -4 }, { 3825, 10, -4 }, { 11989, 10, -4 }, { 3519, 10, -4 }, { -737, 10, -3 }, { -4528, 10, -4 }, { -6921, 10, -4 }, { -1832, 10, -3 }, { 7284, 10, -4 }, { -1807, 10, -3 }, { 6097, 10, -4 }, { 10035, 10, -4 }, { 12613, 10, -4 }, { 16834, 10, -4 }, { -267, 10, -3 }, { 18804, 10, -4 }, { -702, 10, -4 }, { 488, 10, -4 }, { 9696, 10, -4 }, { -1223, 10, -3 }, { 4307, 10, -4 }, { -11206, 10, -4 }, { 1116, 10, -3 }, { -1559, 10, -4 }, { 10135, 10, -4 }, { -24735, 10, -4 }, { -11993, 10, -4 }, { -16246, 10, -4 }, { -5993, 10, -4 }, { -26709, 10, -4 }, { 14506, 10, -4 }, { 5551, 10, -4 }, { 21985, 10, -4 }, { 23692, 10, -4 }, { -112, 10, -2 }, { 27212, 10, -4 }, { -7899, 10, -4 }, { 20025, 10, -4 }, { 19923, 10, -4 }, { 9648, 10, -4 }, { -19482, 10, -4 }, { 20519, 10, -4 }, { -2221, 10, -4 }, { 18464, 10, -4 }, { -33506, 10, -4 }, { -24168, 10, -4 }, { -26342, 10, -4 } }, z { { 948, 10, -3 }, { -4679, 10, -4 }, { 8946, 10, -4 }, { -10873, 10, -4 }, { 10704, 10, -4 }, { -106, 10, -3 }, { 5624, 10, -4 }, { -2864, 10, -4 }, { 439, 10, -3 }, { 971, 10, -4 }, { -1143, 10, -4 }, { 2449, 10, -4 }, { -5889, 10, -4 }, { 4048, 10, -4 }, { -4522, 10, -4 }, { -4219, 10, -4 }, { -331, 10, -3 }, { 5359, 10, -4 }, { -11026, 10, -4 }, { 3044, 10, -4 }, { -1057, 10, -3 }, { 3499, 10, -4 }, { 3937, 10, -4 }, { 188, 10, -3 }, { 785, 10, -4 }, { 3835, 10, -4 }, { 5875, 10, -4 }, { -3093, 10, -4 }, { -6245, 10, -4 }, { -8187, 10, -4 }, { 2853, 10, -4 }, { -5186, 10, -4 }, { -1396, 10, -4 }, { 13169, 10, -4 }, { -808, 10, -3 }, { 15863, 10, -4 }, { 1444, 10, -4 }, { -198, 10, -4 }, { -167, 10, -2 }, { 8569, 10, -4 }, { -15924, 10, -4 }, { 9318, 10, -4 }, { -8092, 10, -4 }, { 5786, 10, -4 }, { -8933, 10, -4 }, { 11374, 10, -4 }, { -4591, 10, -4 }, { -10233, 10, -4 }, { -13608, 10, -4 }, { 3161, 10, -4 }, { 12267, 10, -4 }, { -532, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "031AF5F800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 946907, 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 { 45771, 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 { "10076449 9 15357696392443713549", "10162869 55 12103841263448010569", "10299344 5 18409166627922540232", "10580692 12 18341050731963169897", "10883706 142 9799694788455788984", "11409948 35 17774728537619821030", "11443803 9 11239997849826297492", "11476731 38 17022904537024272874", "12013929 2 18272089378968155256", "12089408 11 18413107294454644260", "12144603 126 18334576828351214819", "12522641 33 18410576171612493666", "12539745 222 18059858333129225536", "12592606 108 18410291449745281190", "12664476 115 9007057950750035447", "13947947 74 16877939430528429184", "14118638 360 16009018450623467848", "14150022 121 17917998230580593353", "14150023 24 14979959159694280452", "14251764 46 18273779345920719217", "14251920 17 8142074361208493342", "14344974 52 8574419924660289188", "15061470 23 18341893000524930936", "15131766 46 16913108585723069384", "15198563 99 16732970995501321900", "15510794 2 17561088003028609287", "15980000 95 18040154028372105252", "16067689 302 18129665185292542598", "1818759 1 17967816054726035162", "18335252 98 12685088181309025857", "18643901 69 17967812734800510212", "19841028 212 18200878366815663518", "20105231 36 16153426155741437129", "21150785 3 12901544641965441768", "21267235 1 18113616781564337404", "21362267 2 13696150782238363990", "21362267 20 18342736346917982406", "21591340 7 10735876171116744220", "21792934 111 14405179565697598218", "232437 2 18408886234813449066", "23569917 315 18188775097525826355", "249057 3 14923948976734264374", "335352 9 17967531306789046371", "4017518 198 18131353028880356207", "439807 62 18334576833648612154", "44389302 135 18200869588208569410", "4625314 4 18341612659202788780", "4874694 18 17060340713195397263", "5028188 123 18129663127342687796", "5219985 9 18040712580315405308", "5283156 175 17967254196263947908", "5381727 24 16702296872097431733", "54039377 194 17821731654568203055", "5470011 282 15502376721486625082", "57828716 42 9799394639267607341", "5937810 71 12324506611766932831", "6126387 218 18342460331249431341", "6201320 215 18059859407841870209", "6691757 9 17846506950425721475", "67123 10 18410012148217175128" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60339, 10, -2 }, { 4302, 10, -2 }, { 199, 10, -2 }, { 93, 10, -2 }, { 2794, 10, -2 }, { 85, 10, -2 }, { 5, 10, -2 }, { 924, 10, -2 }, { -289, 10, -2 }, { -73, 10, -2 }, { 43, 10, -2 }, { -14, 10, -2 }, { -8, 10, -2 }, { -261, 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 { 1296065, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3333, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 62, 82, 67, 5, 65, 27, 44, 19, 72, 77, 74, 55, 79, 56, 3, 78, 8, 73, 60, 47, 7, 26, 20, 12, 6, 52, 21, 33, 22, 36, 25, 75, 39, 50, 61, 13, 43, 24, 63, 34, 23, 28, 80, 51, 42, 64, 17, 4, 81, 57, 46, 70, 35, 54, 18, 53, 68, 69, 40, 76, 48, 10, 38, 49, 32, 14, 45, 16, 58, 2, 9, 30, 11, 66, 41, 15, 71, 29, 37, 59, 31 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "42", "1 -0.24", "10 0.03", "11 -0.04", "12 0.42", "13 0.62", "14 -0.04", "15 -0.14", "16 0.08", "17 0.12", "18 0.14", "19 -0.15", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.08", "24 0.34", "25 -0.14", "26 0.57", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.36", "30 -0.15", "31 0.14", "32 0.15", "35 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.37", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.57", "6 -0.23", "7 -0.62", "8 -0.55", "9 0.65" } }, { 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 8 donor", "5 1 6 9 11 14 rings", "6 16 17 19 20 21 22 rings", "6 23 25 27 28 29 30 rings", "6 6 7 9 10 13 15 rings" } } }, count { heavy-atom 31, 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 3 } } }