PC-Compounds ::= { { id { id cid 56032733 }, 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 }, element { o, o, 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, 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, 2, 3, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 16, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 24, 25, 25, 25, 26, 26, 27, 27, 28, 29, 29, 30, 30, 31 }, aid2 { 14, 15, 19, 25, 24, 28, 31, 10, 11, 14, 12, 13, 15, 18, 24, 47, 10, 12, 32, 33, 34, 35, 13, 36, 37, 38, 39, 40, 41, 16, 17, 18, 42, 43, 19, 20, 44, 45, 21, 22, 46, 23, 48, 23, 49, 50, 26, 51, 52, 53, 27, 54, 28, 55, 29, 30, 56, 31, 57, 58 }, order { double, double, 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, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single } }, stereo { planar { left 26, ltop 24, lbottom 54, right 27, rtop 55, rbottom 28, parity opposite, type planar } }, 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 }, conformers { { x { { -10379, 10, -4 }, { -42511, 10, -4 }, { -25556, 10, -4 }, { 39256, 10, -4 }, { 72892, 10, -4 }, { -15011, 10, -4 }, { -38642, 10, -4 }, { 25783, 10, -4 }, { -18497, 10, -4 }, { -11423, 10, -4 }, { -28434, 10, -4 }, { -33757, 10, -4 }, { -38758, 10, -4 }, { -7155, 10, -4 }, { -42698, 10, -4 }, { 5994, 10, -4 }, { -47634, 10, -4 }, { 13272, 10, -4 }, { -38896, 10, -4 }, { -61251, 10, -4 }, { -43773, 10, -4 }, { -66129, 10, -4 }, { -57391, 10, -4 }, { 37815, 10, -4 }, { -17382, 10, -4 }, { 4918, 10, -3 }, { 61556, 10, -4 }, { 73485, 10, -4 }, { 86354, 10, -4 }, { 9417, 10, -3 }, { 8552, 10, -3 }, { -15603, 10, -4 }, { -14984, 10, -4 }, { -636, 10, -4 }, { -13991, 10, -4 }, { -28271, 10, -4 }, { -31201, 10, -4 }, { -37958, 10, -4 }, { -37568, 10, -4 }, { -48824, 10, -4 }, { -37287, 10, -4 }, { 416, 10, -3 }, { 12192, 10, -4 }, { 727, 10, -3 }, { 15214, 10, -4 }, { -68153, 10, -4 }, { 25597, 10, -4 }, { -37603, 10, -4 }, { -7673, 10, -3 }, { -61201, 10, -4 }, { -7106, 10, -4 }, { -17377, 10, -4 }, { -20079, 10, -4 }, { 4716, 10, -3 }, { 63324, 10, -4 }, { 89763, 10, -4 }, { 104779, 10, -4 }, { 86718, 10, -4 } }, y { { 7412, 10, -4 }, { 175, 10, -4 }, { -17879, 10, -4 }, { 11223, 10, -4 }, { -13741, 10, -4 }, { 23202, 10, -4 }, { 14131, 10, -4 }, { -4192, 10, -4 }, { 24982, 10, -4 }, { 30474, 10, -4 }, { 25799, 10, -4 }, { 25079, 10, -4 }, { 15991, 10, -4 }, { 13403, 10, -4 }, { 224, 10, -3 }, { 10184, 10, -4 }, { -8783, 10, -4 }, { -573, 10, -4 }, { -18425, 10, -4 }, { -9505, 10, -4 }, { -28789, 10, -4 }, { -19869, 10, -4 }, { -29511, 10, -4 }, { 2059, 10, -4 }, { -2816, 10, -3 }, { -3653, 10, -4 }, { 1236, 10, -4 }, { -356, 10, -3 }, { 1173, 10, -4 }, { -6598, 10, -4 }, { -15527, 10, -4 }, { 31185, 10, -4 }, { 14798, 10, -4 }, { 30183, 10, -4 }, { 41032, 10, -4 }, { 24915, 10, -4 }, { 36163, 10, -4 }, { 23879, 10, -4 }, { 34605, 10, -4 }, { 19403, 10, -4 }, { 6327, 10, -4 }, { 6824, 10, -4 }, { 19212, 10, -4 }, { -9726, 10, -4 }, { 2721, 10, -4 }, { -2043, 10, -4 }, { -11666, 10, -4 }, { -36623, 10, -4 }, { -20428, 10, -4 }, { -37574, 10, -4 }, { -26183, 10, -4 }, { -27834, 10, -4 }, { -38033, 10, -4 }, { -11724, 10, -4 }, { 9346, 10, -4 }, { 9215, 10, -4 }, { -5794, 10, -4 }, { -23372, 10, -4 } }, z { { -22976, 10, -4 }, { 26814, 10, -4 }, { 3998, 10, -4 }, { -18755, 10, -4 }, { 11551, 10, -4 }, { -6587, 10, -4 }, { 8393, 10, -4 }, { -7734, 10, -4 }, { 18023, 10, -4 }, { 5636, 10, -4 }, { -11783, 10, -4 }, { 16843, 10, -4 }, { -6224, 10, -4 }, { -12683, 10, -4 }, { 14683, 10, -4 }, { -6042, 10, -4 }, { 6282, 10, -4 }, { -13837, 10, -4 }, { 126, 10, -3 }, { 3344, 10, -4 }, { -67, 10, -2 }, { -4617, 10, -4 }, { -9639, 10, -4 }, { -1073, 10, -3 }, { -1559, 10, -4 }, { -2957, 10, -4 }, { -4632, 10, -4 }, { 2568, 10, -4 }, { 1472, 10, -4 }, { 1035, 10, -3 }, { 16241, 10, -4 }, { 2659, 10, -3 }, { 20087, 10, -4 }, { 732, 10, -3 }, { 4152, 10, -4 }, { -22711, 10, -4 }, { -9543, 10, -4 }, { 26897, 10, -4 }, { 13006, 10, -4 }, { -8905, 10, -4 }, { -1112, 10, -3 }, { 4222, 10, -4 }, { -5733, 10, -4 }, { -14382, 10, -4 }, { -24115, 10, -4 }, { 7196, 10, -4 }, { -854, 10, -4 }, { -1096, 10, -3 }, { -6908, 10, -4 }, { -1584, 10, -3 }, { 1668, 10, -4 }, { -12508, 10, -4 }, { 2341, 10, -4 }, { 4007, 10, -4 }, { -11656, 10, -4 }, { -4899, 10, -4 }, { 12224, 10, -4 }, { 23568, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "0356FDDD00000001" }, { 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 { 756195, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 45674, 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 16056883537665666974", "10674148 151 16443055106995263757", "11135926 11 15502374491596960040", "11200772 48 11530482233356930536", "11211813 163 7781528009880528416", "12838862 33 18271250418302242321", "12838863 1 18268987751973878735", "13008946 119 17981324487646825537", "13782708 43 17386007244207055812", "14068700 675 18270964660878776485", "15021287 119 17385731287925652284", "15350500 16 18130218363677816135", "15519825 34 18341326773653647274", "19611394 137 18060137661381273992", "21095123 145 18410857660417403516", "22956985 138 17912640508471959913", "23389318 12 16805331011794155110", "255183 313 16988839505941790190", "392239 28 18271818933467714217", "397830 11 18131352982446968430", "4280585 95 18341896320566026409", "5080951 261 18271796904938909381", "5104073 3 18129382597496600590", "9953998 17 17775290452110973043" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 59368, 10, -2 }, { 2439, 10, -2 }, { 343, 10, -2 }, { 182, 10, -2 }, { 6854, 10, -2 }, { 22, 10, -2 }, { 32, 10, -2 }, { -1548, 10, -2 }, { 88, 10, -1 }, { -693, 10, -2 }, { 16, 10, -2 }, { -29, 10, -2 }, { 71, 10, -2 }, { -251, 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 { 1245703, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3298, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 65, 94, 34, 152, 223, 238, 121, 248, 216, 129, 73, 183, 67, 114, 182, 208, 76, 68, 245, 81, 74, 234, 106, 140, 174, 16, 156, 231, 212, 194, 54, 63, 122, 139, 188, 84, 43, 134, 163, 144, 166, 41, 130, 37, 192, 110, 88, 101, 75, 190, 167, 78, 62, 90, 214, 47, 145, 66, 71, 237, 111, 50, 42, 197, 77, 99, 11, 59, 222, 27, 93, 189, 249, 200, 2, 215, 138, 224, 236, 196, 126, 91, 44, 19, 36, 169, 60, 119, 21, 64, 146, 135, 199, 35, 98, 151, 124, 160, 13, 141, 86, 150, 31, 52, 235, 172, 113, 187, 198, 180, 95, 109, 56, 83, 228, 179, 6, 247, 24, 185, 103, 241, 202, 203, 72, 147, 133, 220, 112, 176, 40, 30, 69, 240, 117, 209, 48, 51, 3, 242, 127, 80, 108, 125, 173, 97, 165, 25, 226, 148, 79, 17, 70, 96, 233, 85, 193, 217, 232, 14, 131, 102, 58, 229, 181, 155, 184, 158, 210, 18, 246, 107, 211, 218, 38, 49, 116, 82, 33, 23, 195, 225, 205, 164, 118, 168, 178, 128, 46, 22, 227, 55, 219, 100, 221, 28, 120, 154, 89, 45, 213, 243, 244, 204, 162, 206, 171, 137, 105, 5, 175, 12, 177, 186, 239, 8, 92, 149, 32, 207, 10, 136, 87, 201, 250, 153, 170, 159, 61, 26, 191, 7, 57, 142, 4, 115, 53, 104, 15, 230, 123, 161, 20, 157, 9, 132, 39, 143, 29 } } } } }, 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 { "40", "1 -0.57", "10 0.3", "11 0.3", "12 0.3", "13 0.3", "14 0.57", "15 0.54", "16 0.06", "17 0.09", "18 0.3", "19 0.08", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.62", "25 0.28", "26 -0.14", "27 -0.11", "28 0.09", "29 -0.15", "3 -0.36", "30 -0.15", "31 -0.01", "4 -0.57", "46 0.15", "47 0.37", "48 0.15", "49 0.15", "5 -0.28", "50 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "6 -0.66", "7 -0.66", "8 -0.73" } }, { 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 { 114, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 8 donor", "5 5 28 29 30 31 rings", "6 17 19 20 21 22 23 rings", "7 6 7 9 10 11 12 13 rings" } } }, count { heavy-atom 31, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }