PC-Compounds ::= { { id { id cid 57345673 }, 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 }, element { s, 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, 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, 1, 1, 2, 2, 5, 5, 5, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 22, 22, 23, 23, 24, 25, 26, 26, 27, 27, 28, 28, 29, 30, 30, 30 }, aid2 { 3, 4, 6, 30, 19, 53, 10, 11, 14, 21, 52, 8, 9, 12, 13, 9, 10, 31, 11, 32, 33, 34, 35, 36, 15, 37, 38, 17, 18, 16, 39, 40, 41, 42, 43, 19, 20, 44, 21, 45, 22, 46, 23, 47, 24, 48, 49, 25, 25, 50, 24, 26, 27, 51, 28, 54, 29, 55, 29, 56, 57, 58, 59, 60 }, order { 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, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 7, top 9, bottom 10, below 31, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 7, top 11, bottom 8, below 32, parity counterclockwise, type tetrahedral }, tetrahedral { center 16, above 14, top 19, bottom 20, below 44, parity any, type tetrahedral }, tetrahedral { center 19, above 2, top 16, bottom 23, below 47, 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, 60 }, conformers { { x { { 64924, 10, -4 }, { -45322, 10, -4 }, { 71645, 10, -4 }, { 54424, 10, -4 }, { -16324, 10, -4 }, { 59689, 10, -4 }, { 14801, 10, -4 }, { 6238, 10, -4 }, { 3288, 10, -4 }, { -5614, 10, -4 }, { -10338, 10, -4 }, { 12737, 10, -4 }, { 28858, 10, -4 }, { -27285, 10, -4 }, { 21045, 10, -4 }, { -36145, 10, -4 }, { 37562, 10, -4 }, { 33371, 10, -4 }, { -429, 10, -2 }, { -47687, 10, -4 }, { 50779, 10, -4 }, { 46587, 10, -4 }, { -56056, 10, -4 }, { -58742, 10, -4 }, { 55292, 10, -4 }, { -65112, 10, -4 }, { -70551, 10, -4 }, { -76996, 10, -4 }, { -79698, 10, -4 }, { 77528, 10, -4 }, { 9919, 10, -4 }, { 5004, 10, -4 }, { -3896, 10, -4 }, { -8055, 10, -4 }, { -16116, 10, -4 }, { -10075, 10, -4 }, { 2436, 10, -4 }, { 15409, 10, -4 }, { -33406, 10, -4 }, { 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10, -4 }, { 12747, 10, -4 }, { 15063, 10, -4 }, { -23621, 10, -4 }, { -17162, 10, -4 }, { -2622, 10, -4 }, { -13602, 10, -4 }, { -7434, 10, -4 }, { 5147, 10, -4 }, { 4521, 10, -4 }, { 961, 10, -3 }, { 15666, 10, -4 }, { 20664, 10, -4 }, { 8336, 10, -4 }, { -32356, 10, -4 }, { -2091, 10, -4 }, { 26622, 10, -4 }, { 15253, 10, -4 }, { -38138, 10, -4 }, { -20889, 10, -4 }, { 1203, 10, -4 }, { 19714, 10, -4 }, { -11775, 10, -4 }, { 8952, 10, -4 }, { -16924, 10, -4 }, { -6644, 10, -4 }, { 15395, 10, -4 }, { 231, 10, -4 }, { 4617, 10, -4 } }, z { { -1478, 10, -4 }, { -21316, 10, -4 }, { -9172, 10, -4 }, { 7893, 10, -4 }, { -989, 10, -4 }, { -123, 10, -2 }, { 3689, 10, -4 }, { -6048, 10, -4 }, { -3259, 10, -4 }, { -154, 10, -3 }, { 2936, 10, -4 }, { 18141, 10, -4 }, { 505, 10, -4 }, { 7719, 10, -4 }, { 22742, 10, -4 }, { 856, 10, -4 }, { -4345, 10, -4 }, { 2361, 10, -4 }, { -11797, 10, -4 }, { 10177, 10, -4 }, { -7338, 10, -4 }, { -635, 10, -4 }, { -6421, 10, -4 }, { 604, 10, -3 }, { -5482, 10, -4 }, { -12388, 10, -4 }, { 12759, 10, -4 }, { -5629, 10, -4 }, { 6854, 10, -4 }, { 7463, 10, -4 }, { -15867, 10, -4 }, { -11113, 10, -4 }, { 7905, 10, -4 }, { -9085, 10, -4 }, { -1514, 10, -4 }, { 1374, 10, -3 }, { 21017, 10, -4 }, { 24193, 10, -4 }, { 10085, 10, -4 }, { 17332, 10, -4 }, { 22886, 10, -4 }, { 32984, 10, -4 }, { 16418, 10, -4 }, { -1554, 10, -4 }, { -5905, 10, -4 }, { 6148, 10, -4 }, { -16575, 10, -4 }, { 8072, 10, -4 }, { 20777, 10, -4 }, { 816, 10, -4 }, { -7768, 10, -4 }, { -18596, 10, -4 }, { -24119, 10, -4 }, { -22072, 10, -4 }, { 22363, 10, -4 }, { -10088, 10, -4 }, { 11938, 10, -4 }, { 14375, 10, -4 }, { 13086, 10, -4 }, { 39, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "036B068900000001" }, { 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 { 952939, 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 { 55919, 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 17385728027866152084", "10299344 5 18060421300863375951", "10391435 84 17894916274005889379", "10595046 47 18271527502846079315", "10638233 991 18202565072621576872", "10883706 142 18409164424862910298", "11007060 377 18040722450671919491", "11089746 13 11242260662621528759", "11101153 10 18410578375094207845", "11315181 36 18272371967644135889", "11719270 70 13695587741441113216", "12166972 35 18412547596208613337", "12236239 1 18271808982545057631", "12516196 113 17967535649412400613", "12616971 3 16056583362532932289", "13692114 37 16008753528450587442", "13782708 43 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"Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3317, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 117, 47, 111, 132, 129, 83, 136, 40, 37, 24, 87, 143, 28, 123, 119, 44, 89, 71, 139, 137, 64, 130, 75, 98, 17, 66, 109, 140, 127, 53, 77, 118, 105, 29, 76, 50, 57, 65, 135, 131, 43, 6, 120, 107, 72, 142, 144, 80, 68, 62, 114, 90, 74, 49, 134, 41, 113, 23, 96, 84, 32, 70, 106, 101, 91, 51, 141, 78, 7, 115, 92, 103, 18, 31, 4, 52, 133, 82, 54, 124, 34, 73, 128, 56, 16, 79, 122, 85, 3, 121, 39, 19, 110, 8, 102, 61, 42, 30, 95, 45, 138, 36, 108, 94, 2, 97, 48, 63, 33, 20, 126, 21, 99, 22, 58, 145, 46, 104, 38, 100, 93, 86, 69, 125, 35, 116, 112, 81, 59, 11, 88, 25, 9, 5, 15, 14, 55, 13, 60, 67, 10, 27, 26, 12 } } } } }, 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 { "40", "1 1.33", "10 0.37", "11 0.37", "12 0.09", "13 -0.03", "14 0.27", "17 -0.15", "18 -0.15", "19 0.42", "2 -0.68", "20 0.14", "21 0.2", "22 -0.15", "23 -0.14", "24 -0.14", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.65", "30 0.11", "31 0.1", "32 0.1", "4 -0.65", "45 0.15", "46 0.15", "5 -0.81", "50 0.15", "51 0.15", "52 0.42", "53 0.4", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "6 -0.76", "7 -0.06", "8 -0.19", "9 -0.19" } }, { 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 { 74, 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 15 hydrophobe", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 6 donor", "5 16 19 20 23 24 rings", "6 13 17 18 21 22 25 rings", "6 23 24 26 27 28 29 rings", "6 5 7 8 9 10 11 rings" } } }, count { heavy-atom 30, atom-chiral 4, atom-chiral-def 2, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }