PC-Compounds ::= { { id { id cid 71433902 }, 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, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76 }, element { o, o, 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, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 14, 15, 15, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 25, 25, 26, 26, 26, 27, 27, 28, 30, 30, 30, 31, 31, 32, 32, 33, 34, 35, 35, 36, 36, 37, 37, 38 }, aid2 { 24, 29, 11, 12, 24, 24, 26, 65, 23, 29, 67, 33, 34, 72, 8, 9, 10, 13, 11, 39, 40, 12, 41, 42, 15, 22, 43, 44, 45, 46, 16, 47, 17, 18, 23, 48, 16, 25, 53, 19, 49, 50, 20, 51, 52, 21, 54, 55, 21, 56, 57, 58, 59, 27, 60, 61, 62, 28, 63, 29, 30, 64, 28, 66, 68, 31, 69, 70, 32, 33, 34, 35, 71, 36, 37, 73, 38, 74, 38, 75, 76 }, order { double, double, 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, single, single, double, 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, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 26, above 4, top 29, bottom 30, below 64, parity any, 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, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76 }, conformers { { x { { -5511, 10, -4 }, { -31979, 10, -4 }, { 6488, 10, -4 }, { -12155, 10, -4 }, { -46882, 10, -4 }, { 2821, 10, -4 }, { 33668, 10, -4 }, { 30039, 10, -4 }, { 2383, 10, -3 }, { 48037, 10, -4 }, { 15319, 10, -4 }, { 9171, 10, -4 }, { 34191, 10, -4 }, { -62845, 10, -4 }, { 55169, 10, -4 }, { 46323, 10, -4 }, { -65, 10, -1 }, { -75348, 10, -4 }, { -69319, 10, -4 }, { -7965, 10, -3 }, { -81696, 10, -4 }, { 54271, 10, -4 }, { -59056, 10, -4 }, { -3824, 10, -4 }, { 68593, 10, -4 }, { -23233, 10, -4 }, { 67812, 10, -4 }, { 74915, 10, -4 }, { -34258, 10, -4 }, { -19248, 10, -4 }, { -8127, 10, -4 }, { 5614, 10, -4 }, { -953, 10, -3 }, { 1226, 10, -3 }, { 13056, 10, -4 }, { 26033, 10, -4 }, { 26841, 10, -4 }, { 33209, 10, -4 }, { 32024, 10, -4 }, { 36319, 10, -4 }, { 25634, 10, -4 }, { 25478, 10, -4 }, { 13122, 10, -4 }, { 13127, 10, -4 }, { 6701, 10, -4 }, { 2942, 10, -4 }, { 2567, 10, -3 }, { -54552, 10, -4 }, { -55803, 10, -4 }, { -72643, 10, -4 }, { -83609, 10, -4 }, { -73405, 10, -4 }, { 4919, 10, -3 }, { -71367, 10, -4 }, { -61096, 10, -4 }, { -72026, 10, -4 }, { -8893, 10, -3 }, { -84108, 10, -4 }, { -90283, 10, -4 }, { 48847, 10, -4 }, { -66901, 10, -4 }, { -57658, 10, -4 }, { 74128, 10, -4 }, { -26821, 10, -4 }, { -10615, 10, -4 }, { 7292, 10, -3 }, { -47774, 10, -4 }, { 85445, 10, -4 }, { -27969, 10, -4 }, { -16231, 10, -4 }, { -18194, 10, -4 }, { 4741, 10, -4 }, { 827, 10, -3 }, { 31001, 10, -4 }, { 32638, 10, -4 }, { 43928, 10, -4 } }, y { { -692, 10, -3 }, { 1488, 10, -4 }, { 9013, 10, -4 }, { -2034, 10, -4 }, { -7796, 10, -4 }, { -42272, 10, -4 }, { 18848, 10, -4 }, { 10325, 10, -4 }, { 15978, 10, -4 }, { 16646, 10, -4 }, { 11747, 10, -4 }, { 1712, 10, -3 }, { 33743, 10, -4 }, { 10885, 10, -4 }, { 28688, 10, -4 }, { 39151, 10, -4 }, { 9967, 10, -4 }, { 16418, 10, -4 }, { 23371, 10, -4 }, { 29812, 10, -4 }, { 28881, 10, -4 }, { 5052, 10, -4 }, { -2752, 10, -4 }, { -434, 10, -4 }, { 29397, 10, -4 }, { -11329, 10, -4 }, { 567, 10, -3 }, { 17744, 10, -4 }, { -5237, 10, -4 }, { -25102, 10, -4 }, { -31508, 10, -4 }, { -32136, 10, -4 }, { -37824, 10, -4 }, { -38938, 10, -4 }, { -27556, 10, -4 }, { -414, 10, -2 }, { -29945, 10, -4 }, { -36763, 10, -4 }, { -266, 10, -4 }, { 12954, 10, -4 }, { 22703, 10, -4 }, { 5787, 10, -4 }, { 5024, 10, -4 }, { 21916, 10, -4 }, { 27488, 10, -4 }, { 14457, 10, -4 }, { 39389, 10, -4 }, { 17865, 10, -4 }, { 6783, 10, -4 }, { 2415, 10, -4 }, { 9249, 10, -4 }, { 17681, 10, -4 }, { 494, 10, -2 }, { 22197, 10, -4 }, { 30576, 10, -4 }, { 37389, 10, -4 }, { 33148, 10, -4 }, { 38788, 10, -4 }, { 22393, 10, -4 }, { -4305, 10, -4 }, { -10157, 10, -4 }, { -2059, 10, -4 }, { 38697, 10, -4 }, { -12313, 10, -4 }, { 3051, 10, -4 }, { -3284, 10, -4 }, { -13533, 10, -4 }, { 18006, 10, -4 }, { -31771, 10, -4 }, { -24269, 10, -4 }, { -39549, 10, -4 }, { -47276, 10, -4 }, { -22189, 10, -4 }, { -467, 10, -2 }, { -26408, 10, -4 }, { -38493, 10, -4 } }, z { { -19448, 10, -4 }, { 20529, 10, -4 }, { -7577, 10, -4 }, { 1943, 10, -4 }, { 5328, 10, -4 }, { -16638, 10, -4 }, { -279, 10, -3 }, { -15103, 10, -4 }, { 8711, 10, -4 }, { 147, 10, -3 }, { -18954, 10, -4 }, { 4403, 10, -4 }, { -6165, 10, -4 }, { 5516, 10, -4 }, { 482, 10, -4 }, { -4284, 10, -4 }, { -9651, 10, -4 }, { 12485, 10, -4 }, { -15553, 10, -4 }, { 6546, 10, -4 }, { -8542, 10, -4 }, { 583, 10, -3 }, { 11261, 10, -4 }, { -9065, 10, -4 }, { 3803, 10, -4 }, { 1907, 10, -4 }, { 9202, 10, -4 }, { 8196, 10, -4 }, { 10495, 10, -4 }, { 7334, 10, -4 }, { -607, 10, -4 }, { 3039, 10, -4 }, { -12749, 10, -4 }, { -7187, 10, -4 }, { 14091, 10, -4 }, { -6912, 10, -4 }, { 14503, 10, -4 }, { 4152, 10, -4 }, { -12957, 10, -4 }, { -23715, 10, -4 }, { 17202, 10, -4 }, { 12473, 10, -4 }, { -27308, 10, -4 }, { -22405, 10, -4 }, { 1841, 10, -4 }, { 1292, 10, -3 }, { -9704, 10, -4 }, { 7333, 10, -4 }, { -14694, 10, -4 }, { -11895, 10, -4 }, { 11575, 10, -4 }, { 23203, 10, -4 }, { -5951, 10, -4 }, { -26254, 10, -4 }, { -14645, 10, -4 }, { 8737, 10, -4 }, { 11325, 10, -4 }, { -12557, 10, -4 }, { -10665, 10, -4 }, { 6627, 10, -4 }, { 9346, 10, -4 }, { 22108, 10, -4 }, { 3047, 10, -4 }, { -8415, 10, -4 }, { 10527, 10, -4 }, { 12642, 10, -4 }, { -3007, 10, -4 }, { 1087, 10, -3 }, { 7246, 10, -4 }, { 17855, 10, -4 }, { -18981, 10, -4 }, { -25206, 10, -4 }, { 22232, 10, -4 }, { -14968, 10, -4 }, { 22988, 10, -4 }, { 467, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0441FEAE00000001" }, { 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 { 778511, 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 { 61081, 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 { "10675989 125 18411422778116571009", "11135926 11 18412545393312617361", "11297750 10 17680988487781138382", "12422481 6 18040998500989137250", "14017579 104 17986941042111984536", "14918310 93 18114457843640298738", "15160629 35 18058146449886185874", "15420108 30 18340763831757767871", "15439362 3 18409449155245691203", "20554085 129 18060133258364523754", "22889206 1 18041834017561466786", "3411729 13 18335423452162521883", "4112364 45 18342181008594817671", "5265222 85 17975147744774386340", "6371380 46 18200307848707464672", "99344 41 18410854369697306505" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 75036, 10, -2 }, { 2043, 10, -2 }, { 633, 10, -2 }, { 156, 10, -2 }, { 2872, 10, -2 }, { 525, 10, -2 }, { -25, 10, -2 }, { -2926, 10, -2 }, { 423, 10, -2 }, { -474, 10, -2 }, { -128, 10, -2 }, { 89, 10, -2 }, { 32, 10, -2 }, { 37, 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 { 1630958, 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 { 4061, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 148, 26, 135, 56, 143, 66, 102, 111, 54, 63, 38, 80, 116, 171, 100, 164, 88, 10, 85, 60, 106, 58, 45, 29, 25, 156, 124, 129, 150, 30, 78, 145, 113, 43, 37, 72, 160, 52, 39, 96, 163, 103, 13, 151, 134, 73, 139, 77, 44, 93, 99, 167, 48, 127, 147, 128, 168, 172, 5, 11, 19, 65, 35, 175, 23, 166, 176, 112, 2, 14, 169, 92, 125, 84, 98, 50, 126, 17, 165, 36, 130, 158, 107, 123, 69, 46, 133, 24, 97, 86, 91, 105, 55, 20, 68, 115, 31, 122, 94, 142, 21, 144, 132, 141, 34, 138, 159, 61, 90, 59, 75, 70, 89, 121, 95, 64, 28, 118, 170, 161, 82, 18, 120, 136, 140, 8, 131, 15, 71, 137, 49, 79, 149, 27, 155, 174, 32, 22, 67, 117, 47, 119, 162, 152, 104, 4, 173, 53, 101, 41, 57, 42, 6, 12, 81, 74, 146, 108, 153, 51, 114, 33, 40, 154, 157, 87, 3, 62, 109, 83, 110, 7, 16, 9, 76 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye 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donor", "1 5 donor", "1 6 cation", "1 6 donor", "5 6 31 32 33 34 rings", "5 7 10 13 15 16 rings", "6 10 15 22 25 27 28 rings", "6 14 17 18 19 20 21 rings", "6 3 7 8 9 11 12 rings", "6 32 34 35 36 37 38 rings" } } }, count { heavy-atom 38, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }