PC-Compound ::= { id { id cid 67922713 }, 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, 60, 61 }, element { s, 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, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 21, 22, 22, 23, 24, 25, 25, 26, 26, 27, 28, 28, 29, 29, 30 }, aid2 { 21, 24, 20, 7, 10, 11, 12, 18, 19, 6, 20, 51, 8, 9, 31, 12, 32, 33, 14, 35, 36, 13, 34, 37, 16, 40, 41, 15, 38, 39, 17, 42, 14, 45, 46, 43, 44, 16, 49, 50, 47, 48, 52, 53, 54, 21, 23, 24, 26, 22, 25, 23, 27, 55, 28, 27, 56, 29, 57, 58, 30, 59, 30, 60, 61 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, single, double, single, single, double, double, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 12, above 4, top 7, bottom 17, below 42, 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, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61 }, conformers { { x { { -3463, 10, -3 }, { 324, 10, -2 }, { 4097, 10, -4 }, { -1821, 10, -3 }, { 30721, 10, -4 }, { 44842, 10, -4 }, { -141, 10, -4 }, { 47552, 10, -4 }, { 51324, 10, -4 }, { -5262, 10, -4 }, { 16944, 10, -4 }, { -11088, 10, -4 }, { 48313, 10, -4 }, { 46309, 10, -4 }, { 17407, 10, -4 }, { 2814, 10, -4 }, { -5669, 10, -4 }, { -10654, 10, -4 }, { -31949, 10, -4 }, { 25332, 10, -4 }, { -16975, 10, -4 }, { 10853, 10, -4 }, { 3414, 10, -4 }, { -4038, 10, -3 }, { -9438, 10, -4 }, { -37732, 10, -4 }, { 4422, 10, -4 }, { -53983, 10, -4 }, { -51247, 10, -4 }, { -59389, 10, -4 }, { 49522, 10, -4 }, { 9413, 10, -4 }, { -2985, 10, -4 }, { 47664, 10, -4 }, { 5781, 10, -3 }, { 40784, 10, -4 }, { 62182, 10, -4 }, { 25397, 10, -4 }, { 1729, 10, -3 }, { -8128, 10, -4 }, { -14363, 10, -4 }, { -18002, 10, -4 }, { 53672, 10, -4 }, { 36379, 10, -4 }, { 39133, 10, -4 }, { 56373, 10, -4 }, { 258, 10, -4 }, { 952, 10, -4 }, { 22621, 10, -4 }, { 22618, 10, -4 }, { 24682, 10, -4 }, { 1841, 10, -4 }, { -13401, 10, -4 }, { -95, 10, -3 }, { 8497, 10, -4 }, { -14308, 10, -4 }, { -32115, 10, -4 }, { 9966, 10, -4 }, { -60529, 10, -4 }, { -55372, 10, -4 }, { -69902, 10, -4 } }, y { { 2109, 10, -3 }, { 2682, 10, -3 }, { -2916, 10, -3 }, { -456, 10, -4 }, { 14772, 10, -4 }, { 14319, 10, -4 }, { -15242, 10, -4 }, { 13164, 10, -4 }, { 1716, 10, -4 }, { -37625, 10, -4 }, { -30882, 10, -4 }, { -12806, 10, -4 }, { -9068, 10, -4 }, { -1744, 10, -4 }, { -45855, 10, -4 }, { -5028, 10, -3 }, { -11449, 10, -4 }, { 996, 10, -3 }, { 359, 10, -4 }, { 21073, 10, -4 }, { 20436, 10, -4 }, { 20877, 10, -4 }, { 10546, 10, -4 }, { 9883, 10, -4 }, { 30781, 10, -4 }, { -8007, 10, -4 }, { 30987, 10, -4 }, { 10697, 10, -4 }, { -7123, 10, -4 }, { 2217, 10, -4 }, { 23305, 10, -4 }, { -10931, 10, -4 }, { -12072, 10, -4 }, { -105, 10, -3 }, { 16412, 10, -4 }, { 19199, 10, -4 }, { 313, 10, -3 }, { -27698, 10, -4 }, { -25415, 10, -4 }, { -33167, 10, -4 }, { -3986, 10, -3 }, { -21297, 10, -4 }, { -484, 10, -3 }, { -4017, 10, -4 }, { -14429, 10, -4 }, { -16451, 10, -4 }, { -54851, 10, -4 }, { -57699, 10, -4 }, { -5109, 10, -3 }, { -48113, 10, -4 }, { 10727, 10, -4 }, { -3642, 10, -4 }, { -9251, 10, -4 }, { -20861, 10, -4 }, { 4788, 10, -4 }, { 38817, 10, -4 }, { -15687, 10, -4 }, { 39151, 10, -4 }, { 17969, 10, -4 }, { -13788, 10, -4 }, { 2923, 10, -4 } }, z { { -12971, 10, -4 }, { -15454, 10, -4 }, { -5073, 10, -4 }, { 2282, 10, -4 }, { 4287, 10, -4 }, { 7177, 10, -4 }, { -4651, 10, -4 }, { 2213, 10, -3 }, { 159, 10, -3 }, { -12469, 10, -4 }, { -11848, 10, -4 }, { 5813, 10, -4 }, { 1196, 10, -3 }, { 2523, 10, -3 }, { -14508, 10, -4 }, { -14952, 10, -4 }, { 20024, 10, -4 }, { -3673, 10, -4 }, { 569, 10, -3 }, { -6988, 10, -4 }, { -10659, 10, -4 }, { -8368, 10, -4 }, { -2603, 10, -4 }, { -368, 10, -4 }, { -16483, 10, -4 }, { 15487, 10, -4 }, { -15345, 10, -4 }, { 3102, 10, -4 }, { 18932, 10, -4 }, { 1271, 10, -3 }, { 302, 10, -3 }, { -1947, 10, -4 }, { -14774, 10, -4 }, { -8349, 10, -4 }, { 2427, 10, -3 }, { 28263, 10, -4 }, { 916, 10, -4 }, { -5676, 10, -4 }, { -21362, 10, -4 }, { -22082, 10, -4 }, { -6825, 10, -4 }, { 5405, 10, -4 }, { 32718, 10, -4 }, { 29276, 10, -4 }, { 9311, 10, -4 }, { 12532, 10, -4 }, { -24565, 10, -4 }, { -7098, 10, -4 }, { -6407, 10, -4 }, { -23866, 10, -4 }, { 11334, 10, -4 }, { 21333, 10, -4 }, { 27425, 10, -4 }, { 23074, 10, -4 }, { 4887, 10, -4 }, { -21972, 10, -4 }, { 20693, 10, -4 }, { -19891, 10, -4 }, { -1661, 10, -4 }, { 26452, 10, -4 }, { 15326, 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 "040C6B1900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1155085, 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 { 45703, 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 { "10764073 3 17822002061150454535", "11488393 25 18124031230626665722", "11607047 141 16484753995448060311", "11719270 70 18412829101408045027", "12293681 160 15959482921592211436", "12422481 6 18407759222715740347", "12788726 201 17478336790859294918", "12839892 36 18339930432345846499", "13165053 137 18191842652766785379", "13402501 40 18266741282208715606", "13692114 37 18198620133103831259", "14395042 24 18051398871639721003", "14840074 17 18408316713702541534", "150020 26 17979331094455289962", "15403338 16 17168130239595334322", "15775530 1 17831293900382945973", "15968369 26 18045213852149317972", "16110190 28 18189049957999089304", "16728300 4 17822554050046864307", "17913733 40 18201438052155180747", "1813 80 15791726421296518004", "1979834 28 18411991238607543491", "20028762 73 18269558406981960911", "21033648 29 18128796643202931472", "22182313 1 18190462666994192805", "2260408 40 18125749841047969131", "23559900 14 17973736782901966791", "238918 7 18337943494332459494", "255183 313 18269821155515814010", "3493558 16 17483405114350972185", "4017518 198 18201733885556202926", "4093350 32 18199179595559080273", "465052 167 17894918437867572512", "5171179 24 17908708328303959423", "5265222 85 18338525231116782500", "563151 74 18059301942524138985", "59755656 215 18042118774267288973", "6679774 75 18334021601267015226", "86090 222 18200610094277939646" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60042, 10, -2 }, { 108, 10, -1 }, { 526, 10, -2 }, { 214, 10, -2 }, { 149, 10, -2 }, { 701, 10, -2 }, { 79, 10, -2 }, { -408, 10, -2 }, { 801, 10, -2 }, { -295, 10, -2 }, { -493, 10, -2 }, { -78, 10, -2 }, { 2, 10, -1 }, { 184, 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 { 1284067, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3337, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 9, 2, 12, 13, 4, 6, 11, 8, 3, 10, 7, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "31", "1 -0.2", "10 0.27", "11 0.27", "12 0.37", "18 0.1", "19 0.1", "2 -0.57", "20 0.54", "21 0.1", "22 0.09", "23 -0.15", "24 0.1", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.81", "30 -0.15", "4 -0.57", "5 -0.73", "51 0.37", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 0.3", "60 0.15", "61 0.15", "7 0.27" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 84, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "9", "1 2 acceptor", "1 3 cation", "1 4 cation", "1 5 donor", "5 3 10 11 15 16 rings", "5 6 8 9 13 14 rings", "6 1 4 18 19 21 24 rings", "6 18 21 22 23 25 27 rings", "6 19 24 26 28 29 30 rings" } } }, count { heavy-atom 30, 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 2 } }