PC-Compounds ::= { { id { id cid 60468988 }, 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 }, element { s, 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, h, h } }, bonds { aid1 { 1, 1, 1, 1, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 21, 21, 21, 22, 22, 23, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 2, 3, 5, 13, 24, 8, 9, 10, 11, 12, 24, 25, 54, 10, 31, 32, 11, 33, 34, 35, 36, 37, 38, 21, 24, 39, 20, 22, 15, 16, 20, 17, 23, 18, 40, 41, 19, 42, 43, 19, 44, 45, 46, 47, 48, 49, 50, 51, 23, 52, 53, 26, 27, 28, 55, 29, 56, 30, 57, 30, 58, 59 }, 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, double, single, double, 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, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 12, above 6, top 21, bottom 24, below 39, 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 }, conformers { { x { { 25428, 10, -4 }, { 23535, 10, -4 }, { 31617, 10, -4 }, { -28965, 10, -4 }, { 10374, 10, -4 }, { -11499, 10, -4 }, { -43572, 10, -4 }, { 10853, 10, -4 }, { 203, 10, -3 }, { -3361, 10, -4 }, { -12015, 10, -4 }, { -24985, 10, -4 }, { 34383, 10, -4 }, { 41282, 10, -4 }, { 48648, 10, -4 }, { 40431, 10, -4 }, { 56745, 10, -4 }, { 51413, 10, -4 }, { 52673, 10, -4 }, { 34083, 10, -4 }, { -24241, 10, -4 }, { 41832, 10, -4 }, { 48952, 10, -4 }, { -32613, 10, -4 }, { -5294, 10, -3 }, { -63395, 10, -4 }, { -51716, 10, -4 }, { -72628, 10, -4 }, { -60947, 10, -4 }, { -71403, 10, -4 }, { 15668, 10, -4 }, { 16467, 10, -4 }, { 1225, 10, -4 }, { 6513, 10, -4 }, { -7902, 10, -4 }, { -2301, 10, -4 }, { -17548, 10, -4 }, { -16932, 10, -4 }, { -29962, 10, -4 }, { 40999, 10, -4 }, { 30632, 10, -4 }, { 5576, 10, -3 }, { 67305, 10, -4 }, { 49129, 10, -4 }, { 60995, 10, -4 }, { 43092, 10, -4 }, { 60102, 10, -4 }, { 28228, 10, -4 }, { -17352, 10, -4 }, { -34092, 10, -4 }, { -21311, 10, -4 }, { 42246, 10, -4 }, { 54757, 10, -4 }, { -45262, 10, -4 }, { -64465, 10, -4 }, { -43914, 10, -4 }, { -80769, 10, -4 }, { -60007, 10, -4 }, { -78591, 10, -4 } }, y { { 21525, 10, -4 }, { 17181, 10, -4 }, { 34421, 10, -4 }, { -8697, 10, -4 }, { 20823, 10, -4 }, { 13459, 10, -4 }, { 4936, 10, -4 }, { 23629, 10, -4 }, { 8836, 10, -4 }, { 25371, 10, -4 }, { 10864, 10, -4 }, { 15053, 10, -4 }, { 9177, 10, -4 }, { -14025, 10, -4 }, { -10702, 10, -4 }, { -28236, 10, -4 }, { -21033, 10, -4 }, { -37257, 10, -4 }, { -35387, 10, -4 }, { -4014, 10, -4 }, { 17354, 10, -4 }, { 125, 10, -2 }, { 2627, 10, -4 }, { 2269, 10, -4 }, { -4321, 10, -4 }, { 124, 10, -4 }, { -17892, 10, -4 }, { -9, 10, -1 }, { -27016, 10, -4 }, { -22571, 10, -4 }, { 15384, 10, -4 }, { 32843, 10, -4 }, { 741, 10, -3 }, { -138, 10, -4 }, { 34333, 10, -4 }, { 27139, 10, -4 }, { 172, 10, -3 }, { 19165, 10, -4 }, { 23741, 10, -4 }, { -28392, 10, -4 }, { -32254, 10, -4 }, { -1948, 10, -3 }, { -19584, 10, -4 }, { -47716, 10, -4 }, { -34904, 10, -4 }, { -37741, 10, -4 }, { -42337, 10, -4 }, { -6713, 10, -4 }, { 10373, 10, -4 }, { 1571, 10, -3 }, { 27592, 10, -4 }, { 22705, 10, -4 }, { 5377, 10, -4 }, { 14598, 10, -4 }, { 10671, 10, -4 }, { -22097, 10, -4 }, { -554, 10, -3 }, { -37587, 10, -4 }, { -29676, 10, -4 } }, z { { 15381, 10, -4 }, { 2915, 10, -3 }, { 12655, 10, -4 }, { -1608, 10, -3 }, { 7247, 10, -4 }, { -9905, 10, -4 }, { -3762, 10, -4 }, { -7384, 10, -4 }, { 10219, 10, -4 }, { -12713, 10, -4 }, { 4552, 10, -4 }, { -15329, 10, -4 }, { 6887, 10, -4 }, { 4702, 10, -4 }, { -682, 10, -3 }, { 9688, 10, -4 }, { -1425, 10, -3 }, { 4089, 10, -4 }, { -10976, 10, -4 }, { 11398, 10, -4 }, { -30378, 10, -4 }, { -439, 10, -3 }, { -11194, 10, -4 }, { -11932, 10, -4 }, { 1417, 10, -4 }, { 9508, 10, -4 }, { -1568, 10, -4 }, { 14616, 10, -4 }, { 3538, 10, -4 }, { 11631, 10, -4 }, { -12745, 10, -4 }, { -9252, 10, -4 }, { 21044, 10, -4 }, { 5823, 10, -4 }, { -8276, 10, -4 }, { -2346, 10, -3 }, { 6934, 10, -4 }, { 9805, 10, -4 }, { -10825, 10, -4 }, { 20638, 10, -4 }, { 6821, 10, -4 }, { -2506, 10, -3 }, { -11645, 10, -4 }, { 6427, 10, -4 }, { 8895, 10, -4 }, { -15781, 10, -4 }, { -15045, 10, -4 }, { 20157, 10, -4 }, { -3528, 10, -3 }, { -3491, 10, -3 }, { -3291, 10, -3 }, { -8092, 10, -4 }, { -19967, 10, -4 }, { -1064, 10, -4 }, { 11914, 10, -4 }, { -7753, 10, -4 }, { 20917, 10, -4 }, { 122, 10, -3 }, { 15607, 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 "039AAEFC00000001" }, { 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 { 637749, 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 { 45711, 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 { "10169797 241 18334285492462240194", "10692045 39 15769510763308507469", "10928967 22 18337091407007299711", "11135926 11 18058149791629788416", "117089 54 18335990774477520483", "11991303 11 17388527221673806757", "12342043 65 18408881824056271725", "12422481 6 15913335671682958369", "12623949 98 18409730702740726951", "12633046 712 18339635633853673997", "12633257 1 16630516358372463109", "13111901 137 17022916639567367515", "13383661 66 18198072378481193006", "13533116 47 18272374221378652409", "13673619 4 18408606941827908789", "13782708 43 18409163312345308167", "13955234 65 18129091394060690936", "14251740 57 18335983146424847647", "14251764 30 18335423447988724215", "14347424 109 17703791435692126977", "14556957 393 14056988409161795991", "14767858 380 15430036582418559029", "14950920 106 17917711323102248587", "14951699 99 12535047759689481506", "15019793 15 18267302217206231767", "15350500 185 12974183942406443542", "15352257 5 18334580161441476483", "15475509 35 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18262533566788933187", "46194498 28 17967533497676315052", "474113 269 18131343151699845111", "513202 73 18340212899676482065", "54039377 194 18271531880262481366", "6700243 42 17386279883417843279", "7918774 8 18040433317694530031", "86090 222 17822005467102030707", "8863177 126 18410572890151347867", "9831232 110 18260547844572621887" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 58868, 10, -2 }, { 1846, 10, -2 }, { 416, 10, -2 }, { 208, 10, -2 }, { 2283, 10, -2 }, { 187, 10, -2 }, { -24, 10, -2 }, { 1923, 10, -2 }, { 237, 10, -2 }, { -452, 10, -2 }, { 11, 10, -2 }, { -5, 10, -2 }, { -12, 10, -1 }, { 337, 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 { 1240224, 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 { 3306, 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, 64, 91, 201, 129, 56, 95, 93, 218, 120, 217, 192, 167, 165, 166, 16, 101, 70, 208, 116, 90, 33, 189, 100, 204, 115, 157, 151, 220, 158, 32, 153, 40, 191, 186, 205, 146, 212, 66, 187, 171, 84, 97, 27, 216, 213, 190, 99, 172, 150, 197, 147, 44, 50, 81, 49, 185, 188, 136, 83, 30, 132, 214, 195, 67, 12, 78, 45, 72, 126, 14, 69, 133, 149, 114, 46, 35, 219, 47, 117, 77, 177, 111, 156, 25, 75, 168, 59, 53, 183, 102, 203, 198, 110, 210, 82, 80, 109, 193, 164, 130, 170, 87, 121, 107, 159, 103, 119, 148, 113, 41, 141, 160, 106, 134, 199, 23, 62, 181, 196, 43, 105, 182, 173, 200, 86, 26, 152, 68, 123, 92, 180, 88, 71, 118, 19, 209, 9, 145, 143, 96, 42, 206, 128, 51, 155, 174, 163, 39, 36, 169, 162, 122, 140, 24, 127, 154, 207, 15, 215, 98, 61, 94, 17, 60, 34, 85, 13, 142, 202, 124, 184, 57, 29, 125, 137, 21, 139, 37, 5, 161, 58, 11, 194, 55, 131, 38, 31, 76, 52, 74, 48, 6, 176, 144, 7, 135, 20, 108, 22, 175, 2, 211, 73, 65, 18, 179, 8, 112, 79, 54, 138, 63, 3, 104, 178, 89, 28, 4, 10 } } } } }, 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 { "36", "1 1.45", "10 0.27", "11 0.27", "12 0.33", "13 -0.01", "14 -0.14", "15 -0.14", "16 0.14", "17 0.14", "2 -0.65", "20 -0.15", "22 -0.15", "23 -0.15", "24 0.57", "25 0.12", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.65", "30 -0.15", "4 -0.57", "48 0.15", "5 -0.85", "52 0.15", "53 0.15", "54 0.37", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.81", "7 -0.55", "8 0.36", "9 0.36" } }, { 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 { 8, 10, 0 } }, { 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 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 cation", "1 7 donor", "6 13 14 15 20 22 23 rings", "6 14 15 16 17 18 19 rings", "6 25 26 27 28 29 30 rings", "6 5 6 8 9 10 11 rings" } } }, count { heavy-atom 30, 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 3 } } }