PC-Compounds ::= { { id { id cid 51409437 }, 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 }, element { s, o, o, o, o, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 12, 13, 13, 13, 14, 15, 15, 16, 16, 18, 18, 19, 19, 20, 21, 21, 22, 22, 22, 23, 24, 25, 25, 26, 26, 27 }, aid2 { 8, 12, 14, 23, 11, 17, 24, 27, 10, 11, 13, 17, 22, 38, 9, 14, 28, 11, 29, 30, 12, 15, 16, 17, 31, 32, 18, 19, 33, 20, 34, 21, 35, 20, 36, 37, 23, 39, 24, 40, 41, 42, 25, 26, 43, 27, 44, 45 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, double, single, single, double, single, single } }, stereo { tetrahedral { center 8, above 1, top 9, bottom 14, below 28, 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 }, conformers { { x { { -29362, 10, -4 }, { -41536, 10, -4 }, { -9848, 10, -4 }, { 18681, 10, -4 }, { 40164, 10, -4 }, { -1041, 10, -4 }, { 34603, 10, -4 }, { -3351, 10, -3 }, { -21448, 10, -4 }, { -2597, 10, -4 }, { -10408, 10, -4 }, { -1489, 10, -3 }, { 11429, 10, -4 }, { -44605, 10, -4 }, { 8612, 10, -4 }, { -15731, 10, -4 }, { 21684, 10, -4 }, { -57635, 10, -4 }, { 7601, 10, -4 }, { -4584, 10, -4 }, { -62912, 10, -4 }, { 46326, 10, -4 }, { -52729, 10, -4 }, { 49721, 10, -4 }, { 60842, 10, -4 }, { 57933, 10, -4 }, { 4524, 10, -3 }, { -37695, 10, -4 }, { -24561, 10, -4 }, { -17524, 10, -4 }, { 9751, 10, -4 }, { 14932, 10, -4 }, { 18363, 10, -4 }, { -25072, 10, -4 }, { -62716, 10, -4 }, { 16352, 10, -4 }, { -5383, 10, -4 }, { 36042, 10, -4 }, { -72887, 10, -4 }, { 44613, 10, -4 }, { 54607, 10, -4 }, { -51887, 10, -4 }, { 6992, 10, -3 }, { 64288, 10, -4 }, { 38747, 10, -4 } }, y { { 469, 10, -4 }, { -9782, 10, -4 }, { 32004, 10, -4 }, { 17334, 10, -4 }, { -5511, 10, -4 }, { 11377, 10, -4 }, { 1642, 10, -3 }, { 9467, 10, -4 }, { 12749, 10, -4 }, { -2818, 10, -4 }, { 19676, 10, -4 }, { -88, 10, -2 }, { 17352, 10, -4 }, { 2395, 10, -4 }, { -11142, 10, -4 }, { -22775, 10, -4 }, { 1721, 10, -3 }, { 5733, 10, -4 }, { -25012, 10, -4 }, { -30833, 10, -4 }, { -5091, 10, -4 }, { 15631, 10, -4 }, { -14269, 10, -4 }, { 1454, 10, -4 }, { -637, 10, -3 }, { -1895, 10, -3 }, { -17917, 10, -4 }, { 18993, 10, -4 }, { 19569, 10, -4 }, { 3946, 10, -4 }, { 27809, 10, -4 }, { 12044, 10, -4 }, { -7243, 10, -4 }, { -2756, 10, -3 }, { 14821, 10, -4 }, { -31242, 10, -4 }, { -41617, 10, -4 }, { 16201, 10, -4 }, { -6079, 10, -4 }, { 21404, 10, -4 }, { 20237, 10, -4 }, { -2396, 10, -3 }, { -3401, 10, -4 }, { -27681, 10, -4 }, { -2474, 10, -3 } }, z { { 1804, 10, -3 }, { -10142, 10, -4 }, { 1625, 10, -4 }, { -1037, 10, -3 }, { -12172, 10, -4 }, { 7922, 10, -4 }, { 6536, 10, -4 }, { 2618, 10, -4 }, { -6165, 10, -4 }, { 9429, 10, -4 }, { 1624, 10, -4 }, { 12963, 10, -4 }, { 12676, 10, -4 }, { -4948, 10, -4 }, { 7616, 10, -4 }, { 1423, 10, -3 }, { 1541, 10, -4 }, { -7829, 10, -4 }, { 88, 10, -2 }, { 12029, 10, -4 }, { -15268, 10, -4 }, { -1882, 10, -4 }, { -16406, 10, -4 }, { -5476, 10, -4 }, { -3399, 10, -4 }, { -9195, 10, -4 }, { -14397, 10, -4 }, { 613, 10, -3 }, { -14198, 10, -4 }, { -11398, 10, -4 }, { 15483, 10, -4 }, { 216, 10, -2 }, { 4986, 10, -4 }, { 17114, 10, -4 }, { -4938, 10, -4 }, { 7195, 10, -4 }, { 13021, 10, -4 }, { 1659, 10, -3 }, { -19297, 10, -4 }, { -11032, 10, -4 }, { 3601, 10, -4 }, { -21102, 10, -4 }, { 1656, 10, -4 }, { -9534, 10, -4 }, { -19686, 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 "0310721D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 677054, 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 { 45683, 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 { "105312 117 17385718123634741479", "10591671 39 17022905692275718315", "10693767 8 18200861946643579143", "11513181 2 17980765935259354182", "11991303 11 16660649591703489067", "12011746 2 18113616776646578989", "12555020 224 18408046216672893050", "12596602 18 15339122321389074730", "12645989 146 17985278365867259694", "12838863 1 18339351956444969750", "1361 2 18131633370380813054", "14681490 219 18412259506818703949", "14931854 50 18263090929363877262", "15163728 17 16009859529757999133", "15183329 4 18040712558934792898", "17492 54 17968095287529448155", "1813 80 13758355583105400394", "19958102 18 18040999514574902358", "20028762 73 17917992737929046278", "20567600 247 17418084447252707831", "20775438 99 17696162057545642815", "21279426 13 18335421291709569131", "21344244 181 18341895225112450375", "21521239 73 18271517676235537647", "21637258 2 16559022810031897109", "21781051 124 17749113313726623171", "22122407 14 13840275753410189748", "22182313 1 18191032402764028379", "22393880 68 18339630166897681013", "23559900 14 18338806736163804968", "2838139 119 15719388438950595863", "340366 18 17459199619442451404", "4015057 19 18342744065120906128", "4058900 60 17386559147282707995", "4403749 210 17405980139193435624", "469060 322 14476696237815043971", "484989 97 18189344617987510515", "508706 21 18260275118095821578", "513532 50 18200295715545731146", "5326457 24 17632859728333313358", "563151 248 17701564847647510897", "59755656 215 18333726897246700319", "6669772 16 17058627785299994290", "9709674 26 18411709802913539160" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52606, 10, -2 }, { 1364, 10, -2 }, { 299, 10, -2 }, { 162, 10, -2 }, { 309, 10, -2 }, { 35, 10, -2 }, { -1, 10, -2 }, { 3, 10, 0 }, { 934, 10, -2 }, { 115, 10, -2 }, { -66, 10, -2 }, { -112, 10, -2 }, { 67, 10, -2 }, { 57, 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 { 1128783, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2902, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 87, 64, 24, 51, 117, 6, 92, 28, 90, 50, 99, 103, 74, 112, 30, 63, 80, 73, 20, 29, 102, 75, 37, 119, 93, 116, 68, 113, 8, 62, 46, 15, 25, 49, 115, 38, 4, 108, 111, 114, 27, 5, 104, 109, 60, 70, 43, 76, 71, 17, 82, 69, 66, 33, 61, 55, 101, 41, 96, 106, 18, 13, 40, 48, 31, 65, 95, 35, 39, 47, 23, 54, 42, 98, 21, 85, 97, 118, 3, 77, 9, 2, 94, 81, 58, 79, 107, 11, 26, 34, 7, 16, 91, 67, 52, 100, 56, 86, 36, 14, 72, 32, 105, 110, 53, 19, 45, 12, 44, 10, 78, 57, 59, 88, 83, 22, 89, 84 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 -0.33", "10 0.12", "11 0.57", "12 0.1", "13 0.36", "14 -0.04", "15 -0.15", "16 -0.15", "17 0.57", "18 -0.15", "19 -0.15", "2 -0.28", "20 -0.15", "21 -0.15", "22 0.48", "23 -0.01", "24 -0.04", "25 -0.15", "26 -0.15", "27 -0.01", "3 -0.57", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.37", "39 0.15", "4 -0.57", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "5 -0.28", "6 -0.48", "7 -0.73", "8 0.41", "9 0.06" } }, { 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 { 68, 10, -1 } }, { 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 7 donor", "5 2 14 18 21 23 rings", "5 5 24 25 26 27 rings", "6 10 12 15 16 19 20 rings", "7 1 6 8 9 10 11 12 rings" } } }, count { heavy-atom 27, 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 4 } } }