PC-Compounds ::= { { id { id cid 60190956 }, 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 }, element { o, 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, 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, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 19, 19, 20, 20, 21, 22, 22, 23, 24, 25, 25, 26, 27, 27, 28, 28, 29, 29, 29, 30, 31, 31, 31, 32, 32, 32, 33, 33, 33 }, aid2 { 13, 45, 14, 18, 24, 33, 8, 10, 14, 11, 15, 18, 18, 22, 48, 9, 11, 34, 10, 12, 35, 13, 36, 37, 38, 16, 17, 39, 40, 15, 41, 42, 19, 43, 20, 44, 21, 46, 21, 47, 23, 24, 25, 26, 27, 28, 49, 29, 30, 50, 30, 51, 31, 32, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, order { 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, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, triple, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 11, bottom 9, below 34, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 8, top 12, bottom 10, below 35, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 5, top 13, bottom 9, below 36, 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 }, conformers { { x { { -16343, 10, -4 }, { 8214, 10, -4 }, { 23337, 10, -4 }, { 58161, 10, -4 }, { 1736, 10, -4 }, { 1569, 10, -3 }, { 36844, 10, -4 }, { 737, 10, -4 }, { -13512, 10, -4 }, { -9338, 10, -4 }, { 2627, 10, -4 }, { -25763, 10, -4 }, { -4863, 10, -4 }, { 864, 10, -3 }, { 17562, 10, -4 }, { -32611, 10, -4 }, { -29973, 10, -4 }, { 25308, 10, -4 }, { -43669, 10, -4 }, { -41031, 10, -4 }, { -47881, 10, -4 }, { 49994, 10, -4 }, { -59206, 10, -4 }, { 60386, 10, -4 }, { 52492, 10, -4 }, { -68723, 10, -4 }, { 73276, 10, -4 }, { 65383, 10, -4 }, { -80409, 10, -4 }, { 75775, 10, -4 }, { -76744, 10, -4 }, { -85725, 10, -4 }, { 59628, 10, -4 }, { 7674, 10, -4 }, { -14771, 10, -4 }, { -16017, 10, -4 }, { -4757, 10, -4 }, { 2244, 10, -4 }, { 1468, 10, -4 }, { 7, 10, -2 }, { 15554, 10, -4 }, { 27942, 10, -4 }, { -29398, 10, -4 }, { -24751, 10, -4 }, { -13159, 10, -4 }, { -48899, 10, -4 }, { -4416, 10, -3 }, { 35948, 10, -4 }, { 44895, 10, -4 }, { 81423, 10, -4 }, { 67352, 10, -4 }, { -88324, 10, -4 }, { 85815, 10, -4 }, { -85442, 10, -4 }, { -73133, 10, -4 }, { -68832, 10, -4 }, { -94567, 10, -4 }, { -88581, 10, -4 }, { -78192, 10, -4 }, { 56784, 10, -4 }, { 53123, 10, -4 }, { 70054, 10, -4 } }, y { { 5334, 10, -3 }, { 25913, 10, -4 }, { -15133, 10, -4 }, { -13776, 10, -4 }, { 23047, 10, -4 }, { -78, 10, -4 }, { -10269, 10, -4 }, { 15812, 10, -4 }, { 21683, 10, -4 }, { 31926, 10, -4 }, { 1081, 10, -4 }, { 12625, 10, -4 }, { 45527, 10, -4 }, { 19706, 10, -4 }, { 7494, 10, -4 }, { 7, 10, -1 }, { 10061, 10, -4 }, { -9005, 10, -4 }, { -119, 10, -3 }, { 1872, 10, -4 }, { -3753, 10, -4 }, { -13122, 10, -4 }, { -12146, 10, -4 }, { -14822, 10, -4 }, { -14227, 10, -4 }, { -19208, 10, -4 }, { -17628, 10, -4 }, { -17033, 10, -4 }, { -27855, 10, -4 }, { -18733, 10, -4 }, { -42498, 10, -4 }, { -25772, 10, -4 }, { -837, 10, -4 }, { 1975, 10, -3 }, { 2675, 10, -3 }, { 32942, 10, -4 }, { -3108, 10, -4 }, { -4718, 10, -4 }, { 44978, 10, -4 }, { 50734, 10, -4 }, { 562, 10, -4 }, { 10904, 10, -4 }, { 8912, 10, -4 }, { 14042, 10, -4 }, { 62054, 10, -4 }, { -5508, 10, -4 }, { -83, 10, -4 }, { -8787, 10, -4 }, { -12706, 10, -4 }, { -18968, 10, -4 }, { -17825, 10, -4 }, { -25134, 10, -4 }, { -20901, 10, -4 }, { -48975, 10, -4 }, { -44083, 10, -4 }, { -45775, 10, -4 }, { -31981, 10, -4 }, { -15316, 10, -4 }, { -2834, 10, -3 }, { -1476, 10, -4 }, { 6449, 10, -4 }, { 2438, 10, -4 } }, z { { -7292, 10, -4 }, { 25077, 10, -4 }, { -15722, 10, -4 }, { 20682, 10, -4 }, { 3221, 10, -4 }, { 16, 10, -3 }, { 2576, 10, -4 }, { -9296, 10, -4 }, { -10188, 10, -4 }, { 556, 10, -4 }, { -6489, 10, -4 }, { -7659, 10, -4 }, { -4195, 10, -4 }, { 1448, 10, -3 }, { 12709, 10, -4 }, { -1843, 10, -3 }, { 5391, 10, -4 }, { -5204, 10, -4 }, { -16153, 10, -4 }, { 7667, 10, -4 }, { -3104, 10, -4 }, { -1874, 10, -4 }, { -771, 10, -4 }, { 7273, 10, -4 }, { -15553, 10, -4 }, { 1204, 10, -4 }, { 2742, 10, -4 }, { -20084, 10, -4 }, { 3615, 10, -4 }, { -10937, 10, -4 }, { 1331, 10, -4 }, { 17776, 10, -4 }, { 26493, 10, -4 }, { -16838, 10, -4 }, { -19905, 10, -4 }, { 9173, 10, -4 }, { 425, 10, -4 }, { -15752, 10, -4 }, { -13116, 10, -4 }, { 3672, 10, -4 }, { 20949, 10, -4 }, { 13363, 10, -4 }, { -28632, 10, -4 }, { 14025, 10, -4 }, { -10205, 10, -4 }, { -24653, 10, -4 }, { 17897, 10, -4 }, { 12585, 10, -4 }, { -23126, 10, -4 }, { 9808, 10, -4 }, { -30736, 10, -4 }, { -3475, 10, -4 }, { -14466, 10, -4 }, { 2859, 10, -4 }, { -8895, 10, -4 }, { 8173, 10, -4 }, { 19569, 10, -4 }, { 19389, 10, -4 }, { 25314, 10, -4 }, { 37032, 10, -4 }, { 21555, 10, -4 }, { 25876, 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 "039670EC00000001" }, { 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 { 1026596, 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 { 56127, 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 { "10411042 1 18409451405945788837", "105312 117 9006763302818451792", "12522641 68 16380882397095656373", "13150687 139 12540692613235372899", "13631057 29 18260831449620866178", "13673619 4 18408887352153695167", "13692115 27 18260545645971613053", "13782708 43 18408315575420215770", "14068700 675 18113902649828323277", "15183329 4 14634869713271272346", "15324884 4 18051938594341200149", "15350500 55 11455903429925672027", "15510800 12 18411138069546652675", "15803439 3 13912323503916098169", "16990366 60 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}, { 495, 10, -2 }, { -71, 10, -2 }, { -365, 10, -1 }, { -362, 10, -2 }, { 632, 10, -2 }, { 14, 10, -2 }, { -235, 10, -2 }, { -4, 10, -2 }, { 302, 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 { 1364745, 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 { 3544, 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, 24, 47, 29, 48, 12, 35, 42, 46, 5, 30, 33, 18, 20, 14, 28, 25, 15, 34, 7, 45, 22, 27, 36, 21, 3, 32, 16, 37, 31, 41, 11, 17, 40, 4, 26, 39, 9, 44, 43, 6, 2, 10, 38, 8, 23, 13, 19 } } } } }, 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 { "41", "1 -0.68", "10 0.22", "11 0.3", "12 -0.11", "13 0.28", "14 0.57", "15 0.36", "16 -0.15", "17 -0.15", "18 0.69", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.07", "22 0.12", "23 -0.07", "24 0.08", "25 -0.15", "26 -0.2", "27 -0.15", "28 -0.15", "29 0.2", "3 -0.57", "30 -0.15", "33 0.28", "4 -0.36", "43 0.15", "44 0.15", "45 0.4", "46 0.15", "47 0.15", "48 0.37", "49 0.15", "5 -0.51", "50 0.15", "51 0.15", "53 0.15", "6 -0.66", "7 -0.55", "8 0.22", "9 0.11" } }, { 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 { 7, 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 { "11", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 7 donor", "3 29 31 32 hydrophobe", "4 5 8 9 10 rings", "6 12 16 17 19 20 21 rings", "6 22 24 25 27 28 30 rings", "6 5 6 8 11 14 15 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 4 } } }