PC-Compounds ::= { { id { id cid 51515584 }, 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 }, element { s, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 15, 15, 15, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 27, 27, 28, 28, 29, 30, 30, 31, 31, 32, 32, 33 }, aid2 { 16, 25, 14, 17, 9, 14, 36, 11, 17, 18, 7, 19, 23, 8, 26, 10, 12, 13, 15, 34, 35, 14, 16, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 20, 19, 21, 22, 47, 48, 24, 49, 27, 50, 28, 51, 26, 30, 25, 52, 53, 31, 29, 54, 29, 55, 56, 32, 57, 33, 58, 33, 59, 60 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, double, double, single, single, double, double, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 11, above 5, top 14, bottom 16, below 37, 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 }, conformers { { x { { 31866, 10, -4 }, { 8696, 10, -4 }, { -5746, 10, -4 }, { 30644, 10, -4 }, { 6162, 10, -4 }, { -3071, 10, -3 }, { -38598, 10, -4 }, { -48685, 10, -4 }, { 32943, 10, -4 }, { 22726, 10, -4 }, { 19168, 10, -4 }, { 30998, 10, -4 }, { 4738, 10, -3 }, { 18629, 10, -4 }, { 23414, 10, -4 }, { 2364, 10, -3 }, { -5415, 10, -4 }, { 5189, 10, -4 }, { -18276, 10, -4 }, { 22027, 10, -4 }, { 1573, 10, -4 }, { 7877, 10, -4 }, { -35471, 10, -4 }, { 27619, 10, -4 }, { 33292, 10, -4 }, { -47012, 10, -4 }, { 645, 10, -4 }, { 695, 10, -3 }, { 3335, 10, -4 }, { -30954, 10, -4 }, { -54735, 10, -4 }, { -3875, 10, -3 }, { -50422, 10, -4 }, { 12447, 10, -4 }, { 24406, 10, -4 }, { 38326, 10, -4 }, { 26456, 10, -4 }, { 20644, 10, -4 }, { 37208, 10, -4 }, { 33848, 10, -4 }, { 49605, 10, -4 }, { 49328, 10, -4 }, { 54542, 10, -4 }, { 3299, 10, -3 }, { 15551, 10, -4 }, { 21954, 10, -4 }, { -19572, 10, -4 }, { -18908, 10, -4 }, { 17166, 10, -4 }, { -286, 10, -4 }, { 10638, 10, -4 }, { 27501, 10, -4 }, { 38209, 10, -4 }, { -2108, 10, -4 }, { 9032, 10, -4 }, { 2625, 10, -4 }, { -21894, 10, -4 }, { -63807, 10, -4 }, { -35657, 10, -4 }, { -56253, 10, -4 } }, y { { -2503, 10, -3 }, { 16344, 10, -4 }, { -2784, 10, -4 }, { 15192, 10, -4 }, { -10536, 10, -4 }, { -7353, 10, -4 }, { -12704, 10, -4 }, { -4298, 10, -4 }, { 29488, 10, -4 }, { 35677, 10, -4 }, { -5365, 10, -4 }, { 35906, 10, -4 }, { 31908, 10, -4 }, { 9842, 10, -4 }, { 30284, 10, -4 }, { -10083, 10, -4 }, { -8778, 10, -4 }, { -18813, 10, -4 }, { -14625, 10, -4 }, { -3854, 10, -4 }, { -32243, 10, -4 }, { -13279, 10, -4 }, { 467, 10, -3 }, { -11452, 10, -4 }, { -23198, 10, -4 }, { 6433, 10, -4 }, { -40141, 10, -4 }, { -21175, 10, -4 }, { -34606, 10, -4 }, { 13848, 10, -4 }, { 17994, 10, -4 }, { 25338, 10, -4 }, { 27392, 10, -4 }, { 3451, 10, -3 }, { 46523, 10, -4 }, { 8927, 10, -4 }, { -8881, 10, -4 }, { 35515, 10, -4 }, { 3096, 10, -3 }, { 46491, 10, -4 }, { 26628, 10, -4 }, { 42574, 10, -4 }, { 2825, 10, -3 }, { 32633, 10, -4 }, { 34871, 10, -4 }, { 19452, 10, -4 }, { -24956, 10, -4 }, { -13968, 10, -4 }, { 5719, 10, -4 }, { -368, 10, -2 }, { -2819, 10, -4 }, { -8447, 10, -4 }, { -3079, 10, -3 }, { -50614, 10, -4 }, { -16863, 10, -4 }, { -40757, 10, -4 }, { 12252, 10, -4 }, { 19673, 10, -4 }, { 32818, 10, -4 }, { 36429, 10, -4 } }, z { { 17171, 10, -4 }, { 4431, 10, -4 }, { 17556, 10, -4 }, { -3058, 10, -4 }, { -1415, 10, -4 }, { 5555, 10, -4 }, { 15019, 10, -4 }, { 17045, 10, -4 }, { -43, 10, -2 }, { -14137, 10, -4 }, { 2065, 10, -4 }, { 9528, 10, -4 }, { -8917, 10, -4 }, { 1232, 10, -4 }, { -28386, 10, -4 }, { 15705, 10, -4 }, { 6774, 10, -4 }, { -1343, 10, -3 }, { 103, 10, -3 }, { 27886, 10, -4 }, { -12373, 10, -4 }, { -25948, 10, -4 }, { 1184, 10, -4 }, { 38563, 10, -4 }, { 34137, 10, -4 }, { 8695, 10, -4 }, { -23834, 10, -4 }, { -37409, 10, -4 }, { -36352, 10, -4 }, { -8277, 10, -4 }, { 6862, 10, -4 }, { -10011, 10, -4 }, { -2591, 10, -4 }, { -10546, 10, -4 }, { -14611, 10, -4 }, { -5285, 10, -4 }, { -5376, 10, -4 }, { 13043, 10, -4 }, { 17093, 10, -4 }, { 9322, 10, -4 }, { -18252, 10, -4 }, { -10481, 10, -4 }, { -1461, 10, -4 }, { -33119, 10, -4 }, { -34473, 10, -4 }, { -28674, 10, -4 }, { 439, 10, -3 }, { -9858, 10, -4 }, { 29257, 10, -4 }, { -2683, 10, -4 }, { -26917, 10, -4 }, { 48959, 10, -4 }, { 40053, 10, -4 }, { -23005, 10, -4 }, { -47157, 10, -4 }, { -45275, 10, -4 }, { -14009, 10, -4 }, { 12573, 10, -4 }, { -17271, 10, -4 }, { -4177, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "031210C000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 100216, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 45782, 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 { "10721379 63 17341572619820066477", "10985338 15 17272855561377371507", "11421498 54 17545869886270466350", "11582403 64 18194417803508363562", "11763715 3 16761365037249280090", "12160290 23 17199931564967407127", "12422481 6 17480828984276851066", "12633257 1 18043519530769509673", "12788726 201 17624668530057785055", "133893 2 17557736605893913139", "13583140 156 17604413159383613031", "17974551 9 17603862261224352715", "17980427 23 18195781047307590337", "17980427 26 17969214707000527946", "19319366 153 17971753530160930240", "21033648 29 17841398515394951483", "21033650 10 17689173613659517676", "21716022 299 16698685967582838213", "21857420 4 17691976959555009901", "21860390 5 18265608784530187845", "22440779 20 16083881895140526222", "23559900 14 18128265493287102031", "25222932 49 17682972346704427051", "25223398 141 17702927245375428055", "44802255 64 17767434592187250884", "57527573 199 16819081219519706557", "6523845 18 17060063704631368991" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 64633, 10, -2 }, { 909, 10, -2 }, { 529, 10, -2 }, { 395, 10, -2 }, { 1314, 10, -2 }, { 167, 10, -2 }, { 75, 10, -2 }, { 778, 10, -2 }, { -529, 10, -2 }, { -455, 10, -2 }, { 438, 10, -2 }, { -389, 10, -2 }, { -392, 10, -2 }, { -219, 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 { 1376153, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3616, 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, 46, 28, 61, 116, 93, 70, 44, 45, 106, 69, 72, 65, 112, 76, 60, 20, 47, 98, 23, 15, 82, 49, 110, 55, 32, 108, 33, 121, 74, 73, 83, 48, 17, 100, 27, 58, 51, 123, 11, 50, 115, 127, 101, 109, 85, 81, 21, 80, 97, 10, 92, 14, 19, 34, 56, 95, 99, 104, 42, 62, 57, 67, 103, 94, 90, 29, 9, 119, 78, 124, 25, 43, 114, 122, 75, 126, 87, 88, 52, 26, 16, 118, 12, 41, 71, 64, 86, 84, 30, 39, 40, 54, 4, 91, 66, 22, 111, 107, 105, 113, 5, 63, 38, 18, 35, 89, 3, 96, 68, 77, 36, 31, 125, 59, 6, 102, 53, 2, 8, 79, 117, 120, 37, 7, 13, 24 } } } } }, 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 -0.08", "11 0.54", "14 0.57", "16 -0.14", "17 0.57", "18 0.12", "19 0.32", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.11", "26 0.23", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "36 0.37", "4 -0.73", "49 0.15", "5 -0.48", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 0.31", "60 0.15", "7 -0.42", "8 -0.23", "9 0.3" } }, { 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 { 1, 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 15 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "3 9 12 13 hydrophobe", "5 1 16 20 24 25 rings", "5 6 7 8 23 26 rings", "6 18 21 22 27 28 29 rings", "6 23 26 30 31 32 33 rings" } } }, count { heavy-atom 33, 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 } } }