PC-Compounds ::= { { id { id cid 57525838 }, 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 }, element { f, f, f, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 15, 15, 16, 16, 17, 17, 18, 19, 20, 20, 21, 21, 22, 22, 24, 24, 25, 25, 26 }, aid2 { 23, 23, 23, 15, 20, 13, 14, 18, 23, 9, 10, 13, 11, 27, 28, 12, 16, 15, 29, 30, 14, 17, 14, 31, 32, 19, 33, 18, 34, 19, 35, 21, 22, 24, 36, 25, 37, 26, 38, 26, 39, 40 }, order { single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, 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 }, conformers { { x { { 54537, 10, -4 }, { 63979, 10, -4 }, { 55645, 10, -4 }, { -38908, 10, -4 }, { -9753, 10, -4 }, { 10137, 10, -4 }, { 41533, 10, -4 }, { -352, 10, -4 }, { -8128, 10, -4 }, { 10122, 10, -4 }, { -19123, 10, -4 }, { 15786, 10, -4 }, { -2042, 10, -4 }, { 852, 10, -3 }, { -29179, 10, -4 }, { 14934, 10, -4 }, { 26262, 10, -4 }, { 31178, 10, -4 }, { 25573, 10, -4 }, { -44784, 10, -4 }, { -46347, 10, -4 }, { -49201, 10, -4 }, { 53865, 10, -4 }, { -52327, 10, -4 }, { -55182, 10, -4 }, { -56744, 10, -4 }, { -1465, 10, -4 }, { -12676, 10, -4 }, { -24416, 10, -4 }, { -14844, 10, -4 }, { -2381, 10, -3 }, { -34147, 10, -4 }, { 10765, 10, -4 }, { 30406, 10, -4 }, { 29552, 10, -4 }, { -433, 10, -2 }, { -48008, 10, -4 }, { -53603, 10, -4 }, { -58625, 10, -4 }, { -61413, 10, -4 } }, y { { -159, 10, -2 }, { -19279, 10, -4 }, { 406, 10, -4 }, { 2808, 10, -4 }, { 28787, 10, -4 }, { 12987, 10, -4 }, { -17163, 10, -4 }, { 18834, 10, -4 }, { 24473, 10, -4 }, { 9646, 10, -4 }, { 15088, 10, -4 }, { 596, 10, -3 }, { 21584, 10, -4 }, { 13208, 10, -4 }, { 11697, 10, -4 }, { 4374, 10, -4 }, { -2941, 10, -4 }, { -8309, 10, -4 }, { -469, 10, -3 }, { -5911, 10, -4 }, { -2322, 10, -4 }, { -18374, 10, -4 }, { -12862, 10, -4 }, { -11195, 10, -4 }, { -27247, 10, -4 }, { -23658, 10, -4 }, { 27178, 10, -4 }, { 33784, 10, -4 }, { 19693, 10, -4 }, { 5787, 10, -4 }, { 6994, 10, -4 }, { 20814, 10, -4 }, { 7028, 10, -4 }, { -5652, 10, -4 }, { -8985, 10, -4 }, { 7382, 10, -4 }, { -21223, 10, -4 }, { -8381, 10, -4 }, { -3695, 10, -3 }, { -30562, 10, -4 } }, z { { 14227, 10, -4 }, { -5191, 10, -4 }, { -651, 10, -4 }, { -14169, 10, -4 }, { 1521, 10, -3 }, { 28317, 10, -4 }, { -4545, 10, -4 }, { -4218, 10, -4 }, { -14983, 10, -4 }, { -6219, 10, -4 }, { -19777, 10, -4 }, { 5966, 10, -4 }, { 9246, 10, -4 }, { 16357, 10, -4 }, { -884, 10, -3 }, { -18062, 10, -4 }, { 7011, 10, -4 }, { -4897, 10, -4 }, { -17308, 10, -4 }, { -5375, 10, -4 }, { 8012, 10, -4 }, { -9815, 10, -4 }, { 109, 10, -3 }, { 16961, 10, -4 }, { -869, 10, -4 }, { 1252, 10, -3 }, { -23249, 10, -4 }, { -11388, 10, -4 }, { -28211, 10, -4 }, { -23715, 10, -4 }, { -523, 10, -4 }, { -5327, 10, -4 }, { -27708, 10, -4 }, { 16651, 10, -4 }, { -26474, 10, -4 }, { 11821, 10, -4 }, { -20233, 10, -4 }, { 27373, 10, -4 }, { -4327, 10, -4 }, { 19484, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "036DC64E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 77973, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 35616, 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 11097865068166330528", "10794284 68 16414932945020448448", "10928967 22 17749666415710723587", "11488393 25 18189896602752469716", "11796584 16 18262792948041500559", "12422481 6 15841555145747678168", "12633257 1 17203045287613015183", "13103583 49 17418381311366082759", "13383661 66 18339379473551635202", "13690498 29 17240480313133856375", "14211702 104 18192710043277289378", "14251751 18 18334859424293511479", "14251764 30 18114465647385288363", "14739800 52 12965124004588677618", "14950920 106 17346034606126783043", "14951699 99 12607109777596367954", "14957384 54 9655278333418352310", "15238133 3 13326571895326592266", "15461852 350 17822295627362618502", "17780758 139 18272937098844870681", "20642791 268 14908176469106219976", "20775438 99 17026572687354113291", "21401589 2 11383838199335106759", "21521239 73 16008748017817628466", "21756936 100 11095870541547137580", "22393880 68 16153417364164785263", "23559900 14 18115017641288230829", "238 59 13479127999899050669", "3737641 26 17987807289021957910", "4015057 19 15719975565517487220", "439807 62 17749394797631150379", "5326457 24 17460304452640546562", "7495541 125 18412257342350248756", "7970288 3 18041846233134186587" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 48479, 10, -2 }, { 1401, 10, -2 }, { 288, 10, -2 }, { 207, 10, -2 }, { 4, 10, -1 }, { 23, 10, -2 }, { -64, 10, -2 }, { -1603, 10, -2 }, { -65, 10, -2 }, { 132, 10, -2 }, { -17, 10, -2 }, { 29, 10, -2 }, { 84, 10, -2 }, { 91, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 105338, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2656, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 223, 199, 52, 144, 219, 50, 102, 179, 73, 120, 185, 40, 221, 193, 218, 137, 106, 222, 229, 157, 130, 220, 188, 95, 111, 228, 119, 99, 123, 225, 9, 149, 27, 98, 87, 174, 230, 71, 34, 14, 208, 205, 103, 113, 186, 96, 92, 7, 31, 112, 64, 204, 53, 20, 23, 131, 47, 189, 162, 231, 159, 126, 192, 210, 164, 198, 141, 51, 16, 226, 43, 4, 11, 37, 202, 213, 136, 116, 101, 30, 114, 58, 86, 117, 132, 212, 214, 145, 191, 177, 85, 211, 26, 100, 181, 183, 61, 115, 160, 196, 18, 75, 216, 35, 155, 143, 82, 107, 70, 163, 134, 173, 13, 77, 78, 5, 29, 138, 128, 38, 42, 215, 184, 197, 142, 72, 195, 227, 169, 217, 105, 68, 67, 190, 93, 168, 122, 10, 32, 200, 161, 180, 232, 39, 54, 3, 104, 127, 224, 65, 108, 25, 8, 135, 24, 66, 152, 6, 55, 209, 59, 206, 41, 94, 150, 45, 171, 151, 109, 56, 19, 110, 83, 28, 158, 167, 89, 81, 139, 207, 63, 2, 156, 74, 203, 182, 91, 148, 15, 44, 166, 33, 76, 48, 121, 97, 172, 129, 165, 80, 12, 90, 133, 194, 22, 36, 124, 57, 84, 187, 46, 154, 60, 79, 62, 178, 49, 125, 88, 153, 146, 176, 118, 175, 17, 69, 201, 170, 21, 140, 147 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "33", "1 -0.34", "10 0.12", "12 0.09", "13 0.63", "14 0.48", "15 0.28", "16 -0.15", "17 -0.15", "18 0.08", "19 -0.15", "2 -0.34", "20 0.08", "21 -0.15", "22 -0.15", "23 1.3", "24 -0.15", "25 -0.15", "26 -0.15", "3 -0.34", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.36", "40 0.15", "5 -0.57", "6 -0.57", "7 -0.36", "8 -0.48", "9 0.3" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 72, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "7", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "5 8 10 12 13 14 rings", "6 10 12 16 17 18 19 rings", "6 20 21 22 24 25 26 rings" } } }, count { heavy-atom 26, 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 1 } } }