PC-Compound ::= { id { id cid 4862243 }, 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 { 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, 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, 6, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 20, 21, 21, 22, 22, 23, 23, 23, 25, 25, 26, 26, 26, 28, 28, 29, 29, 30, 30, 31, 31, 32, 33, 34 }, aid2 { 10, 27, 24, 27, 5, 8, 9, 13, 24, 25, 54, 10, 14, 15, 35, 11, 12, 16, 17, 36, 37, 21, 22, 13, 38, 23, 39, 40, 41, 42, 43, 44, 19, 45, 20, 46, 19, 20, 24, 47, 48, 28, 49, 29, 50, 51, 52, 53, 30, 31, 27, 32, 33, 34, 55, 34, 56, 32, 57, 33, 58, 59, 60, 61 }, order { single, single, double, double, single, single, single, double, single, single, single, single, single, single, single, single, double, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, double, 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, 53, 54, 55, 56, 57, 58, 59, 60, 61 }, conformers { { x { { -7307, 10, -3 }, { -9612, 10, -4 }, { -70666, 10, -4 }, { 51877, 10, -4 }, { 59028, 10, -4 }, { -10646, 10, -4 }, { -93733, 10, -4 }, { 59747, 10, -4 }, { 38085, 10, -4 }, { -87202, 10, -4 }, { 54615, 10, -4 }, { 72726, 10, -4 }, { 71675, 10, -4 }, { -108949, 10, -4 }, { -8917, 10, -3 }, { 31129, 10, -4 }, { 31127, 10, -4 }, { 10581, 10, -4 }, { 17215, 10, -4 }, { 17215, 10, -4 }, { 52908, 10, -4 }, { 51396, 10, -4 }, { 82631, 10, -4 }, { -4248, 10, -4 }, { -24335, 10, -4 }, { -51411, 10, -4 }, { -65979, 10, -4 }, { 47966, 10, -4 }, { 46453, 10, -4 }, { -28911, 10, -4 }, { -33448, 10, -4 }, { -42599, 10, -4 }, { -47134, 10, -4 }, { 44738, 10, -4 }, { -90589, 10, -4 }, { -90745, 10, -4 }, { -89847, 10, -4 }, { 81666, 10, -4 }, { -11256, 10, -3 }, { -112325, 10, -4 }, { -113686, 10, -4 }, { -78333, 10, -4 }, { -91761, 10, -4 }, { -93921, 10, -4 }, { 35559, 10, -4 }, { 36242, 10, -4 }, { 12255, 10, -4 }, { 11953, 10, -4 }, { 55551, 10, -4 }, { 5267, 10, -3 }, { 92378, 10, -4 }, { 81533, 10, -4 }, { 82691, 10, -4 }, { -4929, 10, -4 }, { 46668, 10, -4 }, { 43937, 10, -4 }, { -21927, 10, -4 }, { -30696, 10, -4 }, { -46041, 10, -4 }, { -54026, 10, -4 }, { 40897, 10, -4 } }, y { { -313, 10, -4 }, { 23599, 10, -4 }, { -208, 10, -2 }, { 11012, 10, -4 }, { 22434, 10, -4 }, { 145, 10, -4 }, { 10423, 10, -4 }, { -82, 10, -4 }, { 11408, 10, -4 }, { -1845, 10, -4 }, { -13531, 10, -4 }, { 4403, 10, -4 }, { 18335, 10, -4 }, { 9326, 10, -4 }, { 12214, 10, -4 }, { 51, 10, -3 }, { 22701, 10, -4 }, { 12192, 10, -4 }, { 906, 10, -4 }, { 23097, 10, -4 }, { -21414, 10, -4 }, { -18589, 10, -4 }, { 28162, 10, -4 }, { 12605, 10, -4 }, { -2502, 10, -4 }, { -775, 10, -3 }, { -1057, 10, -3 }, { -34401, 10, -4 }, { -31575, 10, -4 }, { -15668, 10, -4 }, { 8012, 10, -4 }, { -1832, 10, -3 }, { 5358, 10, -4 }, { -39481, 10, -4 }, { 19353, 10, -4 }, { -2924, 10, -4 }, { -10911, 10, -4 }, { -1541, 10, -4 }, { 569, 10, -4 }, { 844, 10, -3 }, { 18214, 10, -4 }, { 1366, 10, -3 }, { 348, 10, -3 }, { 20997, 10, -4 }, { -77, 10, -2 }, { 31305, 10, -4 }, { -7438, 10, -4 }, { 31931, 10, -4 }, { -17689, 10, -4 }, { -1255, 10, -3 }, { 23331, 10, -4 }, { 35581, 10, -4 }, { 33418, 10, -4 }, { -8163, 10, -4 }, { -4057, 10, -3 }, { -35532, 10, -4 }, { -23962, 10, -4 }, { 18451, 10, -4 }, { -28609, 10, -4 }, { 13701, 10, -4 }, { -49594, 10, -4 } }, z { { -332, 10, -4 }, { 4614, 10, -4 }, { 9887, 10, -4 }, { 7, 10, -3 }, { 976, 10, -4 }, { 3321, 10, -4 }, { -686, 10, -3 }, { -1739, 10, -4 }, { 985, 10, -4 }, { -434, 10, -4 }, { -3011, 10, -4 }, { -2027, 10, -4 }, { -307, 10, -4 }, { -6181, 10, -4 }, { -21355, 10, -4 }, { 622, 10, -3 }, { -3333, 10, -4 }, { 2802, 10, -4 }, { 714, 10, -3 }, { -2413, 10, -4 }, { 8355, 10, -4 }, { -15592, 10, -4 }, { 179, 10, -4 }, { 3756, 10, -4 }, { 3761, 10, -4 }, { 4651, 10, -4 }, { 514, 10, -3 }, { 7136, 10, -4 }, { -1681, 10, -3 }, { 3209, 10, -4 }, { 4766, 10, -4 }, { 3657, 10, -4 }, { 5216, 10, -4 }, { -5446, 10, -4 }, { -1309, 10, -4 }, { 9892, 10, -4 }, { -6018, 10, -4 }, { -3293, 10, -4 }, { -11682, 10, -4 }, { 4198, 10, -4 }, { -10482, 10, -4 }, { -21945, 10, -4 }, { -27437, 10, -4 }, { -25855, 10, -4 }, { 11476, 10, -4 }, { -7578, 10, -4 }, { 11991, 10, -4 }, { -5903, 10, -4 }, { 1823, 10, -3 }, { -24545, 10, -4 }, { -1058, 10, -4 }, { -7798, 10, -4 }, { 9785, 10, -4 }, { 2092, 10, -4 }, { 15978, 10, -4 }, { -26606, 10, -4 }, { 2423, 10, -4 }, { 5278, 10, -4 }, { 3186, 10, -4 }, { 6135, 10, -4 }, { -6397, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "004A312300000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1160581, 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 { 45672, 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 { "10 15 11167931473096583191", "10050765 1 18267590109259046216", "10580692 12 18409167723640555593", "10677351 14 18334300834048367804", "10951579 204 17532093791526790037", "11135609 127 18264208196350051220", "11181472 205 18271814488614594769", "11672396 167 18268709403490609910", "117089 54 17912939292304406998", "12355185 293 17530965766043444453", "12522641 33 18410016576813578592", "12728208 25 16773806895869475087", "13533116 47 18131635578009379130", "13553644 42 18188489052724771347", "1361 2 18411705387613773778", "13617811 41 16443069378338333095", "14118638 360 18130795542346114456", "14400156 413 18271236222412923880", "15183329 4 18411423903366127051", "15328684 2 16558205799488295283", "15406563 47 18261119586124359739", "15461852 350 16128377078328810769", "15510794 2 18259706718652159739", "17492 89 18197785393493249894", "19301679 30 18411699842620713744", "19315958 150 18409171030068969831", "19841028 212 18334856091409888042", "21197605 99 18412268359426893330", "23516275 137 17129895853123860590", "25269216 80 16009900370170189123", "335352 9 18410852192787203789", "3633792 109 18409731746971687433", "3711267 37 13840263668205928415", "4073 2 18261681496763695346", "439807 62 18114181896155097114", "4874694 18 18411133658387879658", "57359948 33 17894354371813030862", "58902169 19 11963668980188583104", "6441014 3 17331686743852575294", "6691757 9 16200160949879909191", "9831232 110 18261117382831931935", "99344 41 18410856598326669987" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 66715, 10, -2 }, { 3201, 10, -2 }, { 36, 10, -1 }, { 109, 10, -2 }, { 6864, 10, -2 }, { 231, 10, -2 }, { -48, 10, -2 }, { -57, 10, -1 }, { -793, 10, -2 }, { -86, 10, -1 }, { -44, 10, -2 }, { 72, 10, -2 }, { 39, 10, -2 }, { 24, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1455434, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3639, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 24, 9, 16, 25, 5, 11, 19, 15, 21, 1, 10, 20, 23, 13, 4, 22, 18, 6, 26, 8, 7, 2, 17, 12, 14 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "46", "1 -0.43", "10 0.28", "11 0.05", "12 -0.15", "13 0.11", "16 -0.15", "17 -0.15", "18 0.09", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.18", "24 0.54", "25 0.12", "26 0.09", "27 0.63", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "38 0.15", "4 0.59", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.71", "50 0.15", "54 0.37", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.55", "60 0.15", "61 0.15", "8 -0.2", "9 -0.02" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 9, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "9", "1 2 acceptor", "1 3 acceptor", "1 5 acceptor", "1 6 donor", "3 7 14 15 hydrophobe", "5 4 5 8 12 13 rings", "6 11 21 22 28 29 34 rings", "6 25 26 30 31 32 33 rings", "6 9 16 17 18 19 20 rings" } } }, count { heavy-atom 34, 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 } }