PC-Compounds ::= { { id { id cid 70458593 }, 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, 2, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 26, 27, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 3, 26, 29, 18, 28, 8, 9, 12, 10, 11, 14, 25, 28, 53, 10, 31, 32, 11, 33, 34, 35, 36, 37, 38, 13, 39, 40, 15, 41, 42, 16, 17, 18, 43, 44, 20, 45, 21, 46, 19, 23, 24, 22, 47, 22, 48, 49, 25, 50, 27, 51, 26, 27, 52, 30, 54, 55, 56, 57, 58, 59 }, order { double, single, single, 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, single, single, double, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 1, above 3, top 26, bottom 29, below -1, 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 { { -72947, 10, -4 }, { -11475, 10, -4 }, { -80875, 10, -4 }, { -32051, 10, -4 }, { 24818, 10, -4 }, { 5053, 10, -3 }, { -51228, 10, -4 }, { 29563, 10, -4 }, { 29969, 10, -4 }, { 44853, 10, -4 }, { 45275, 10, -4 }, { 10201, 10, -4 }, { 508, 10, -3 }, { 63616, 10, -4 }, { -10209, 10, -4 }, { 73421, 10, -4 }, { 66852, 10, -4 }, { -16908, 10, -4 }, { -3062, 10, -3 }, { 86463, 10, -4 }, { 79894, 10, -4 }, { 89698, 10, -4 }, { -34667, 10, -4 }, { -39409, 10, -4 }, { -47503, 10, -4 }, { -56292, 10, -4 }, { -52245, 10, -4 }, { -43576, 10, -4 }, { -68961, 10, -4 }, { -51266, 10, -4 }, { 25977, 10, -4 }, { 25909, 10, -4 }, { 2626, 10, -3 }, { 26512, 10, -4 }, { 48586, 10, -4 }, { 47876, 10, -4 }, { 48572, 10, -4 }, { 48951, 10, -4 }, { 6725, 10, -4 }, { 5904, 10, -4 }, { 8474, 10, -4 }, { 909, 10, -3 }, { -13668, 10, -4 }, { -13311, 10, -4 }, { 71295, 10, -4 }, { 59325, 10, -4 }, { 94108, 10, -4 }, { 82409, 10, -4 }, { 99852, 10, -4 }, { -27344, 10, -4 }, { -36573, 10, -4 }, { -58854, 10, -4 }, { -60648, 10, -4 }, { -78238, 10, -4 }, { -62224, 10, -4 }, { -64316, 10, -4 }, { -54436, 10, -4 }, { -60052, 10, -4 }, { -44919, 10, -4 } }, y { { -453, 10, -4 }, { -5057, 10, -4 }, { -12976, 10, -4 }, { 31784, 10, -4 }, { -1376, 10, -3 }, { -1321, 10, -4 }, { 2, 10, 0 }, { -6554, 10, -4 }, { -7316, 10, -4 }, { -6517, 10, -4 }, { -7292, 10, -4 }, { -14201, 10, -4 }, { -24754, 10, -4 }, { 363, 10, -3 }, { -2559, 10, -3 }, { -2107, 10, -4 }, { 14308, 10, -4 }, { -12775, 10, -4 }, { -9633, 10, -4 }, { 2835, 10, -4 }, { 19248, 10, -4 }, { 13512, 10, -4 }, { 3645, 10, -4 }, { -19972, 10, -4 }, { 6583, 10, -4 }, { -3756, 10, -4 }, { -17035, 10, -4 }, { 31375, 10, -4 }, { 85, 10, -4 }, { 44065, 10, -4 }, { -11208, 10, -4 }, { 3808, 10, -4 }, { 2995, 10, -4 }, { -12707, 10, -4 }, { -16701, 10, -4 }, { -497, 10, -4 }, { -1608, 10, -4 }, { -17583, 10, -4 }, { -1716, 10, -3 }, { -4309, 10, -4 }, { -22707, 10, -4 }, { -34591, 10, -4 }, { -28017, 10, -4 }, { -33663, 10, -4 }, { -10521, 10, -4 }, { 19011, 10, -4 }, { -1649, 10, -4 }, { 27582, 10, -4 }, { 17359, 10, -4 }, { 1114, 10, -3 }, { -30401, 10, -4 }, { -25299, 10, -4 }, { 21751, 10, -4 }, { 1534, 10, -4 }, { 8451, 10, -4 }, { -9308, 10, -4 }, { 44335, 10, -4 }, { 44511, 10, -4 }, { 52742, 10, -4 } }, z { { 8167, 10, -4 }, { -19832, 10, -4 }, { 5784, 10, -4 }, { -6787, 10, -4 }, { 2554, 10, -4 }, { 2527, 10, -4 }, { 208, 10, -4 }, { -9324, 10, -4 }, { 14695, 10, -4 }, { -9978, 10, -4 }, { 14843, 10, -4 }, { 2786, 10, -4 }, { -7039, 10, -4 }, { 2249, 10, -4 }, { -721, 10, -3 }, { 10344, 10, -4 }, { -6121, 10, -4 }, { -11965, 10, -4 }, { -7033, 10, -4 }, { 10068, 10, -4 }, { -6399, 10, -4 }, { 1697, 10, -4 }, { -5659, 10, -4 }, { -3803, 10, -4 }, { -1059, 10, -4 }, { 2168, 10, -4 }, { 797, 10, -4 }, { -2604, 10, -4 }, { 2583, 10, -3 }, { 94, 10, -4 }, { -18556, 10, -4 }, { -929, 10, -3 }, { 15469, 10, -4 }, { 236, 10, -2 }, { -1167, 10, -3 }, { -18624, 10, -4 }, { 2363, 10, -3 }, { 1587, 10, -3 }, { 12774, 10, -4 }, { 802, 10, -4 }, { -17245, 10, -4 }, { -4282, 10, -4 }, { 2901, 10, -4 }, { -13941, 10, -4 }, { 16877, 10, -4 }, { -12397, 10, -4 }, { 16346, 10, -4 }, { -12893, 10, -4 }, { 1482, 10, -4 }, { -8252, 10, -4 }, { -49, 10, -2 }, { 3268, 10, -4 }, { 3587, 10, -4 }, { 31418, 10, -4 }, { 27828, 10, -4 }, { 28931, 10, -4 }, { 10558, 10, -4 }, { -6403, 10, -4 }, { -1906, 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 "04331CE100000002" }, { 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 { 906852, 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 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"15706992 2 16056614149555473147", "16989713 51 17273124924600049431", "18603816 31 12540700370811466683", "18608769 82 18342738559131204531", "21424621 283 18408321090965520674", "21756936 100 18342730836405551463", "23559900 14 8646185027895959279", "23576562 1 15194986310989761435", "24771293 8 18201726133693477433", "3004659 81 11095881562307170862", "3633792 109 13254804551200493714", "3663271 9 17967527948414765250", "3711267 37 18271534168878767312", "4046055 4 16909437358936109334", "48014 12 18413111640941228609", "5104073 3 18041558014441383019", "57527585 21 16413220808438140785", "5758199 1 17894346701102147034", "58902169 19 12679176141688099290", "5911458 16 18260551147729676212", "59521270 166 11095619878924875851", "59682541 35 16443344312728470438", "6126387 218 16081080481858582503", "636775 72 18341608270210962168", "9689198 14 18412267242197059806", "9953998 17 17167861993561435579" } }, { 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 }, { 2839, 10, -2 }, { 329, 10, -2 }, { 143, 10, -2 }, { 3394, 10, -2 }, { 377, 10, -2 }, { 52, 10, -2 }, { 129, 10, -1 }, { 914, 10, -2 }, { -584, 10, -2 }, { -86, 10, -2 }, { -61, 10, -2 }, { -27, 10, -2 }, { -36, 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 { 1216977, 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 { 3372, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 78, 74, 51, 90, 8, 89, 47, 32, 23, 76, 38, 44, 100, 27, 60, 46, 53, 72, 67, 81, 28, 86, 65, 26, 49, 91, 12, 13, 66, 85, 62, 7, 30, 104, 64, 98, 103, 52, 42, 94, 73, 34, 37, 69, 4, 101, 10, 70, 35, 96, 71, 31, 11, 1, 57, 79, 88, 68, 17, 93, 92, 41, 80, 29, 77, 24, 21, 102, 59, 75, 3, 56, 84, 33, 99, 39, 14, 54, 40, 50, 19, 20, 48, 61, 58, 15, 87, 83, 45, 97, 55, 18, 36, 22, 6, 9, 16, 25, 95, 5, 63, 82, 43 } } } } }, 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 { "38", "1 0.24", "10 0.37", "11 0.37", "12 0.27", "14 0.1", "15 0.06", "16 -0.15", "17 -0.15", "18 0.42", "19 0.09", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.12", "26 0.06", "27 -0.15", "28 0.57", "29 0.19", "3 -0.5", "30 0.06", "4 -0.57", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.81", "50 0.15", "51 0.15", "52 0.15", "53 0.37", "6 -0.84", "7 -0.55", "8 0.27", "9 0.27" } }, { 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 { 102, 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 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 6 cation", "1 7 donor", "6 14 16 17 20 21 22 rings", "6 19 23 24 25 26 27 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 6 } } }