PC-Compounds ::= { { id { id cid 60189128 }, 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 }, 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, 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, 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 31, 31, 32, 33, 33, 33 }, aid2 { 14, 61, 15, 30, 33, 8, 11, 15, 9, 13, 17, 15, 18, 49, 8, 9, 10, 34, 12, 35, 14, 36, 11, 37, 38, 39, 40, 13, 16, 19, 41, 42, 20, 43, 44, 45, 46, 21, 22, 47, 23, 48, 23, 27, 24, 50, 51, 25, 52, 53, 54, 26, 55, 56, 26, 57, 58, 59, 60, 28, 29, 30, 62, 31, 63, 32, 32, 64, 65, 66, 67, 68 }, order { 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, double, 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, double, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 9, bottom 10, below 34, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 4, top 12, bottom 7, below 35, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 5, top 7, bottom 14, below 36, 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, 61, 62, 63, 64, 65, 66, 67, 68 }, conformers { { x { { 56683, 10, -4 }, { -12445, 10, -4 }, { -30569, 10, -4 }, { -186, 10, -4 }, { 39375, 10, -4 }, { -23294, 10, -4 }, { 21812, 10, -4 }, { 13146, 10, -4 }, { 36726, 10, -4 }, { 15738, 10, -4 }, { 826, 10, -4 }, { 18029, 10, -4 }, { 308, 10, -2 }, { 42672, 10, -4 }, { -12004, 10, -4 }, { 9832, 10, -4 }, { 52247, 10, -4 }, { -36384, 10, -4 }, { 34426, 10, -4 }, { 13792, 10, -4 }, { -43642, 10, -4 }, { -44739, 10, -4 }, { 26074, 10, -4 }, { -4821, 10, -3 }, { -49306, 10, -4 }, { -56598, 10, -4 }, { 5136, 10, -4 }, { -8708, 10, -4 }, { 10628, 10, -4 }, { -17061, 10, -4 }, { 2276, 10, -4 }, { -11568, 10, -4 }, { -35505, 10, -4 }, { 20042, 10, -4 }, { 13, 10, -1 }, { 41675, 10, -4 }, { 19184, 10, -4 }, { 18136, 10, -4 }, { -385, 10, -3 }, { -4337, 10, -4 }, { 40549, 10, -4 }, { 38854, 10, -4 }, { 5, 10, -2 }, { 57264, 10, -4 }, { 50987, 10, -4 }, { 5895, 10, -3 }, { -34926, 10, -4 }, { 43992, 10, -4 }, { -2267, 10, -3 }, { -37127, 10, -4 }, { -52418, 10, -4 }, { -53604, 10, -4 }, { -39046, 10, -4 }, { 29544, 10, -4 }, { -5404, 10, -3 }, { -39466, 10, -4 }, { -40691, 10, -4 }, { -55946, 10, -4 }, { -66069, 10, -4 }, { -59118, 10, -4 }, { 60281, 10, -4 }, { -12772, 10, -4 }, { 21348, 10, -4 }, { 6549, 10, -4 }, { -18023, 10, -4 }, { -46433, 10, -4 }, { -32926, 10, -4 }, { -32285, 10, -4 } }, y { { -24669, 10, -4 }, { -8435, 10, -4 }, { 41019, 10, -4 }, { -19261, 10, -4 }, { -11593, 10, -4 }, { -22809, 10, -4 }, { -27128, 10, -4 }, { -15504, 10, -4 }, { -23995, 10, -4 }, { -30319, 10, -4 }, { -2844, 10, -3 }, { -2015, 10, -4 }, { -666, 10, -4 }, { -23041, 10, -4 }, { -16242, 10, -4 }, { 9341, 10, -4 }, { -10311, 10, -4 }, { -20953, 10, -4 }, { 12155, 10, -4 }, { 21849, 10, -4 }, { -9061, 10, -4 }, { -33758, 10, -4 }, { 23244, 10, -4 }, { -11982, 10, -4 }, { -36638, 10, -4 }, { -24703, 10, -4 }, { 33313, 10, -4 }, { 31621, 10, -4 }, { 46059, 10, -4 }, { 42674, 10, -4 }, { 57112, 10, -4 }, { 5542, 10, -3 }, { 27714, 10, -4 }, { -3589, 10, -3 }, { -15112, 10, -4 }, { -32291, 10, -4 }, { -23349, 10, -4 }, { -40443, 10, -4 }, { -37961, 10, -4 }, { -24246, 10, -4 }, { -13439, 10, -4 }, { -3108, 10, -3 }, { 8278, 10, -4 }, { -20001, 10, -4 }, { -6441, 10, -4 }, { -371, 10, -3 }, { -18723, 10, -4 }, { 13841, 10, -4 }, { -28249, 10, -4 }, { -282, 10, -4 }, { -6525, 10, -4 }, { -32748, 10, -4 }, { -4233, 10, -3 }, { 32684, 10, -4 }, { -3507, 10, -4 }, { -12975, 10, -4 }, { -39262, 10, -4 }, { -45359, 10, -4 }, { -23128, 10, -4 }, { -26859, 10, -4 }, { -24113, 10, -4 }, { 21695, 10, -4 }, { 47825, 10, -4 }, { 6703, 10, -3 }, { 64066, 10, -4 }, { 2825, 10, -3 }, { 23497, 10, -4 }, { 21379, 10, -4 } }, z { { -13943, 10, -4 }, { -17495, 10, -4 }, { -1635, 10, -4 }, { -1082, 10, -4 }, { 6508, 10, -4 }, { -3144, 10, -4 }, { -1141, 10, -4 }, { -6118, 10, -4 }, { -83, 10, -3 }, { 12615, 10, -4 }, { 10277, 10, -4 }, { -917, 10, -4 }, { 5133, 10, -4 }, { -14919, 10, -4 }, { -7948, 10, -4 }, { -2507, 10, -4 }, { 13243, 10, -4 }, { -9003, 10, -4 }, { 9821, 10, -4 }, { 2132, 10, -4 }, { -2621, 10, -4 }, { -7984, 10, -4 }, { 8368, 10, -4 }, { 11671, 10, -4 }, { 6317, 10, -4 }, { 12412, 10, -4 }, { 451, 10, -4 }, { 225, 10, -4 }, { -951, 10, -4 }, { -1402, 10, -4 }, { -2581, 10, -4 }, { -2804, 10, -4 }, { -146, 10, -4 }, { -7552, 10, -4 }, { -17078, 10, -4 }, { 4404, 10, -4 }, { 20338, 10, -4 }, { 1601, 10, -3 }, { 7539, 10, -4 }, { 18963, 10, -4 }, { -19733, 10, -4 }, { -21298, 10, -4 }, { -7869, 10, -4 }, { 14223, 10, -4 }, { 23415, 10, -4 }, { 7631, 10, -4 }, { -19646, 10, -4 }, { 14714, 10, -4 }, { 5378, 10, -4 }, { -2571, 10, -4 }, { -87, 10, -2 }, { -14375, 10, -4 }, { -11775, 10, -4 }, { 12477, 10, -4 }, { 15453, 10, -4 }, { 18219, 10, -4 }, { 12568, 10, -4 }, { 6328, 10, -4 }, { 7106, 10, -4 }, { 22856, 10, -4 }, { -22959, 10, -4 }, { 1758, 10, -4 }, { -1141, 10, -4 }, { -3744, 10, -4 }, { -4092, 10, -4 }, { -595, 10, -4 }, { 9627, 10, -4 }, { -8474, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "039669C800000001" }, { 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 { 1054272, 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 { 56054, 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 { 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"24771293 8 18057595676465845122", "373842 8 18411419540734473353", "463206 1 18338795590227838521", "474 4 17908138033999153723", "6086070 43 18046312419195959759", "6371009 1 16756322753810963961", "9777508 108 18051683357049908808" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 64657, 10, -2 }, { 1022, 10, -2 }, { 847, 10, -2 }, { 119, 10, -2 }, { 934, 10, -2 }, { 1441, 10, -2 }, { 4, 10, -2 }, { -1247, 10, -2 }, { -157, 10, -2 }, { -39, 10, -2 }, { 76, 10, -2 }, { -2, 10, -1 }, { -98, 10, -2 }, { 101, 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 { 1394704, 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 { 3547, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 9, 10, 6, 3, 16, 7, 4, 15, 11, 14, 12, 13, 8, 2, 5 } } } } }, 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 -0.68", "11 0.3", "12 -0.14", "13 0.1", "14 0.28", "15 0.69", "16 -0.15", "17 0.37", "18 0.3", "19 -0.15", "2 -0.57", "23 -0.15", "28 -0.15", "29 -0.15", "3 -0.36", "30 0.08", "31 -0.15", "32 -0.15", "33 0.28", "4 -0.66", "43 0.15", "48 0.15", "49 0.37", "5 -0.84", "54 0.15", "6 -0.73", "61 0.4", "62 0.15", "63 0.15", "64 0.15", "65 0.15", "8 0.44", "9 0.37" } }, { 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 { 82, 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 { "11", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 5 cation", "1 6 donor", "5 4 7 8 10 11 rings", "6 12 13 16 19 20 23 rings", "6 18 21 22 24 25 26 rings", "6 27 28 29 30 31 32 rings", "6 5 7 8 9 12 13 rings" } } }, count { heavy-atom 33, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }