PC-Compounds ::= { { id { id cid 73603999 }, 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 }, element { s, s, s, s, o, o, o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 5, 5, 6, 7, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 19, 19, 22, 22, 23, 23, 23, 24, 25, 25, 25, 26, 26, 27, 27, 28, 29, 29, 30, 30, 31, 32, 32, 33, 33, 34, 34, 36, 36, 37, 37, 38, 39, 39, 41, 41, 41 }, aid2 { 3, 15, 4, 19, 4, 22, 31, 20, 21, 24, 28, 31, 35, 60, 38, 62, 40, 41, 15, 16, 20, 19, 21, 25, 17, 21, 18, 22, 42, 18, 43, 44, 24, 20, 23, 26, 45, 27, 46, 47, 48, 49, 50, 51, 28, 52, 29, 30, 53, 32, 54, 33, 55, 34, 35, 56, 35, 57, 36, 37, 38, 58, 39, 59, 40, 40, 61, 63, 64, 65 }, order { single, single, single, single, single, single, single, 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, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 15, above 1, top 17, bottom 13, below 21, parity counterclockwise, type tetrahedral }, tetrahedral { center 16, above 13, top 18, bottom 22, below 42, parity clockwise, type tetrahedral }, tetrahedral { center 19, above 2, top 14, bottom 20, below 23, parity clockwise, type tetrahedral }, tetrahedral { center 22, above 5, top 26, bottom 16, below 45, parity counterclockwise, 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 }, conformers { { x { { -12011, 10, -4 }, { -2365, 10, -4 }, { 3811, 10, -4 }, { -4792, 10, -4 }, { 18144, 10, -4 }, { 2895, 10, -4 }, { -40034, 10, -4 }, { -7802, 10, -4 }, { 31857, 10, -4 }, { -59113, 10, -4 }, { 47243, 10, -4 }, { 63914, 10, -4 }, { -10009, 10, -4 }, { -26949, 10, -4 }, { -19494, 10, -4 }, { -5559, 10, -4 }, { -26758, 10, -4 }, { -16241, 10, -4 }, { -13872, 10, -4 }, { -6253, 10, -4 }, { -2988, 10, -3 }, { 8555, 10, -4 }, { -15833, 10, -4 }, { -16637, 10, -4 }, { -36883, 10, -4 }, { 13015, 10, -4 }, { -27296, 10, -4 }, { 5721, 10, -4 }, { -34779, 10, -4 }, { -30505, 10, -4 }, { 29322, 10, -4 }, { -45473, 10, -4 }, { -41197, 10, -4 }, { 38422, 10, -4 }, { -48681, 10, -4 }, { 38604, 10, -4 }, { 46786, 10, -4 }, { 47152, 10, -4 }, { 55332, 10, -4 }, { 55516, 10, -4 }, { 72131, 10, -4 }, { -5917, 10, -4 }, { -30985, 10, -4 }, { -34983, 10, -4 }, { 8921, 10, -4 }, { -17985, 10, -4 }, { -6912, 10, -4 }, { -24892, 10, -4 }, { -32255, 10, -4 }, { -42165, 10, -4 }, { -44394, 10, -4 }, { 23803, 10, -4 }, { 10556, 10, -4 }, { -32374, 10, -4 }, { -25211, 10, -4 }, { -51264, 10, -4 }, { -43534, 10, -4 }, { 32225, 10, -4 }, { 46725, 10, -4 }, { -59904, 10, -4 }, { 61535, 10, -4 }, { 4082, 10, -3 }, { 78154, 10, -4 }, { 66141, 10, -4 }, { 79136, 10, -4 } }, y { { -25253, 10, -4 }, { 16821, 10, -4 }, { -14269, 10, -4 }, { 2106, 10, -4 }, { -13608, 10, -4 }, { 8558, 10, -4 }, { -1086, 10, -3 }, { -44255, 10, -4 }, { -24789, 10, -4 }, { 23506, 10, -4 }, { 21219, 10, -4 }, { 28842, 10, -4 }, { -9313, 10, -4 }, { 7432, 10, -4 }, { -15553, 10, -4 }, { -18466, 10, -4 }, { -25447, 10, -4 }, { -29023, 10, -4 }, { 12909, 10, -4 }, { 3964, 10, -4 }, { -619, 10, -3 }, { -24208, 10, -4 }, { 26448, 10, -4 }, { -40153, 10, -4 }, { 16679, 10, -4 }, { -34673, 10, -4 }, { 25667, 10, -4 }, { -4262, 10, -3 }, { 37084, 10, -4 }, { 13523, 10, -4 }, { -15251, 10, -4 }, { 36357, 10, -4 }, { 12795, 10, -4 }, { -3631, 10, -4 }, { 24213, 10, -4 }, { 3459, 10, -4 }, { 195, 10, -4 }, { 14377, 10, -4 }, { 11114, 10, -4 }, { 18204, 10, -4 }, { 32091, 10, -4 }, { -12756, 10, -4 }, { -34165, 10, -4 }, { -20432, 10, -4 }, { -28772, 10, -4 }, { 34468, 10, -4 }, { 29726, 10, -4 }, { -47147, 10, -4 }, { 25715, 10, -4 }, { 11836, 10, -4 }, { 19088, 10, -4 }, { -35958, 10, -4 }, { -49433, 10, -4 }, { 46611, 10, -4 }, { 4279, 10, -4 }, { 45286, 10, -4 }, { 3306, 10, -4 }, { 517, 10, -4 }, { -5213, 10, -4 }, { 14366, 10, -4 }, { 13515, 10, -4 }, { 1717, 10, -3 }, { 40784, 10, -4 }, { 35072, 10, -4 }, { 24004, 10, -4 } }, z { { -25552, 10, -4 }, { -27021, 10, -4 }, { -32429, 10, -4 }, { -41016, 10, -4 }, { 6501, 10, -4 }, { 3739, 10, -4 }, { -22998, 10, -4 }, { 247, 10, -2 }, { -8226, 10, -4 }, { 30399, 10, -4 }, { 25909, 10, -4 }, { 501, 10, -3 }, { -2702, 10, -4 }, { -17327, 10, -4 }, { -11756, 10, -4 }, { 8023, 10, -4 }, { -2418, 10, -4 }, { 7712, 10, -4 }, { -13076, 10, -4 }, { -3163, 10, -4 }, { -17727, 10, -4 }, { 5777, 10, -4 }, { -5735, 10, -4 }, { 1511, 10, -3 }, { -22878, 10, -4 }, { 15593, 10, -4 }, { 3826, 10, -4 }, { 23543, 10, -4 }, { 669, 10, -3 }, { 9891, 10, -4 }, { -1032, 10, -4 }, { 15617, 10, -4 }, { 18821, 10, -4 }, { 593, 10, -4 }, { 21684, 10, -4 }, { 12603, 10, -4 }, { -9894, 10, -4 }, { 14128, 10, -4 }, { -8369, 10, -4 }, { 3642, 10, -4 }, { -6189, 10, -4 }, { 17389, 10, -4 }, { -754, 10, -3 }, { 2868, 10, -4 }, { -4185, 10, -4 }, { -12935, 10, -4 }, { -242, 10, -4 }, { 14602, 10, -4 }, { -26896, 10, -4 }, { -31164, 10, -4 }, { -15328, 10, -4 }, { 16503, 10, -4 }, { 30459, 10, -4 }, { 2047, 10, -4 }, { 8983, 10, -4 }, { 17809, 10, -4 }, { 2358, 10, -3 }, { 20903, 10, -4 }, { -19322, 10, -4 }, { 3363, 10, -3 }, { -16935, 10, -4 }, { 31987, 10, -4 }, { -335, 10, -3 }, { -14861, 10, -4 }, { -8537, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "04631B9F00000001" }, { 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 { 149059, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 61036, 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 { "10165383 225 17826257115627141766", "11115154 58 17912064356295759295", "11578080 2 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18127956689417358084", "6523845 18 17897463713070991046", "7288768 16 18408888434021282402" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 80224, 10, -2 }, { 1171, 10, -2 }, { 563, 10, -2 }, { 351, 10, -2 }, { 1697, 10, -2 }, { 296, 10, -2 }, { 216, 10, -2 }, { -1616, 10, -2 }, { -534, 10, -2 }, { -166, 10, -2 }, { -405, 10, -2 }, { -281, 10, -2 }, { 46, 10, -2 }, { -184, 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 { 1717241, 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 { 4457, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 23, 18, 2, 16, 19, 21, 14, 9, 24, 26, 8, 25, 13, 11, 17, 10, 15, 12, 5, 22, 3, 7, 4, 20, 6 } } } } }, 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 { "51", "1 -0.23", "10 -0.53", "11 -0.53", "12 -0.36", "13 -0.66", "14 -0.66", "15 0.59", "16 0.44", "17 0.14", "18 -0.28", "19 0.59", "2 -0.23", "20 0.57", "21 0.57", "22 0.42", "23 0.14", "24 -0.07", "25 0.3", "26 -0.29", "27 -0.14", "28 -0.07", "29 -0.15", "30 -0.15", "31 0.63", "32 -0.15", "33 -0.15", "34 0.09", "35 0.08", "36 -0.15", "37 -0.15", "38 0.08", "39 -0.15", "40 0.08", "41 0.28", "48 0.15", "5 -0.43", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.57", "60 0.45", "61 0.15", "62 0.45", "7 -0.57", "8 -0.15", "9 -0.57" } }, { 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 { 76, 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 { "12", "1 10 donor", "1 11 donor", "1 12 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "5 13 15 16 17 18 rings", "6 13 14 15 19 20 21 rings", "6 27 29 30 32 33 35 rings", "6 34 36 37 38 39 40 rings", "7 8 16 18 22 24 26 28 rings" } } }, count { heavy-atom 41, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }