PC-Compounds ::= { { id { id cid 54065055 }, 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 }, element { s, s, o, o, o, o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 2, 3, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 18, 19, 19, 20, 21, 22, 22, 23, 24, 24, 25, 26, 26, 26, 27, 27, 27 }, aid2 { 13, 17, 4, 5, 8, 18, 16, 20, 26, 21, 27, 16, 36, 17, 20, 17, 21, 18, 24, 13, 14, 15, 28, 16, 29, 30, 31, 32, 33, 34, 35, 19, 22, 37, 23, 23, 25, 38, 39, 25, 40, 41, 42, 43, 44, 45, 46, 47 }, order { single, single, double, double, single, single, double, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 1, top 12, bottom 16, below 29, 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 }, conformers { { x { { -2193, 10, -3 }, { -6044, 10, -4 }, { -16134, 10, -4 }, { -9447, 10, -4 }, { -6809, 10, -4 }, { 24532, 10, -4 }, { 18829, 10, -4 }, { -14869, 10, -4 }, { 3231, 10, -4 }, { 332, 10, -4 }, { 15015, 10, -4 }, { -4187, 10, -3 }, { -26686, 10, -4 }, { -4713, 10, -3 }, { -50455, 10, -4 }, { -1895, 10, -3 }, { -4189, 10, -4 }, { 10462, 10, -4 }, { 17857, 10, -4 }, { 16575, 10, -4 }, { 13765, 10, -4 }, { 30758, 10, -4 }, { 22466, 10, -4 }, { 27596, 10, -4 }, { 35795, 10, -4 }, { 17909, 10, -4 }, { 939, 10, -3 }, { -4334, 10, -3 }, { -2348, 10, -3 }, { -45711, 10, -4 }, { -42345, 10, -4 }, { -57877, 10, -4 }, { -50596, 10, -4 }, { -46699, 10, -4 }, { -60814, 10, -4 }, { -17816, 10, -4 }, { 13873, 10, -4 }, { 36864, 10, -4 }, { 33215, 10, -4 }, { 31041, 10, -4 }, { 45812, 10, -4 }, { 11759, 10, -4 }, { 11879, 10, -4 }, { 25556, 10, -4 }, { 3241, 10, -4 }, { 3122, 10, -4 }, { 14945, 10, -4 } }, y { { -21533, 10, -4 }, { 30281, 10, -4 }, { 476, 10, -3 }, { 32777, 10, -4 }, { 40912, 10, -4 }, { -23968, 10, -4 }, { -16652, 10, -4 }, { 16738, 10, -4 }, { -22675, 10, -4 }, { -18948, 10, -4 }, { 2223, 10, -3 }, { -1953, 10, -4 }, { -4935, 10, -4 }, { -926, 10, -4 }, { -11833, 10, -4 }, { 5662, 10, -4 }, { -20974, 10, -4 }, { 23988, 10, -4 }, { 21193, 10, -4 }, { -22254, 10, -4 }, { -18643, 10, -4 }, { 16281, 10, -4 }, { -20252, 10, -4 }, { 17437, 10, -4 }, { 14338, 10, -4 }, { -25993, 10, -4 }, { -15057, 10, -4 }, { 7927, 10, -4 }, { -4543, 10, -4 }, { -10227, 10, -4 }, { 7205, 10, -4 }, { 1233, 10, -4 }, { -21773, 10, -4 }, { -12814, 10, -4 }, { -8319, 10, -4 }, { 16913, 10, -4 }, { 22694, 10, -4 }, { 13942, 10, -4 }, { -19977, 10, -4 }, { 16076, 10, -4 }, { 10494, 10, -4 }, { -17318, 10, -4 }, { -35133, 10, -4 }, { -27169, 10, -4 }, { -24045, 10, -4 }, { -6229, 10, -4 }, { -13545, 10, -4 } }, z { { 2327, 10, -4 }, { 1545, 10, -4 }, { 16005, 10, -4 }, { 15418, 10, -4 }, { -8285, 10, -4 }, { 20416, 10, -4 }, { -26078, 10, -4 }, { -4057, 10, -4 }, { 11348, 10, -4 }, { -12284, 10, -4 }, { -11654, 10, -4 }, { -3306, 10, -4 }, { -3648, 10, -4 }, { 11054, 10, -4 }, { -11285, 10, -4 }, { 4105, 10, -4 }, { 239, 10, -4 }, { 954, 10, -4 }, { 12332, 10, -4 }, { 9401, 10, -4 }, { -13507, 10, -4 }, { 10664, 10, -4 }, { -2917, 10, -4 }, { -12881, 10, -4 }, { -215, 10, -3 }, { 32848, 10, -4 }, { -36605, 10, -4 }, { -7893, 10, -4 }, { -14134, 10, -4 }, { 16643, 10, -4 }, { 16592, 10, -4 }, { 11005, 10, -4 }, { -6705, 10, -4 }, { -21523, 10, -4 }, { -11865, 10, -4 }, { -13906, 10, -4 }, { 22301, 10, -4 }, { 19332, 10, -4 }, { -4192, 10, -4 }, { -23079, 10, -4 }, { -3688, 10, -4 }, { 35473, 10, -4 }, { 32642, 10, -4 }, { 40583, 10, -4 }, { -37762, 10, -4 }, { -34944, 10, -4 }, { -45908, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0338F79F00000001" }, { 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 { 525619, 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 { 50769, 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 { "10675989 125 18266456693328688681", "11578080 2 17314769837607012839", "12035759 4 17411876755237681759", "12592029 89 18190178082650986027", "13140716 1 17906736156953288529", "20600515 1 17476916858002447242", "20691752 17 18041578961112611573", "20905425 154 18340204098723730020", "21421861 104 18264216815905796049", "23419403 2 17244663872529762798", "23557571 272 17622431745502182291", "35225 105 17541675249399509974", "460360 51 18115022992770437169", "59755656 215 18343313547582298084", "6287921 2 17489034751503544447", "70251023 43 18268725913212734603" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 51408, 10, -2 }, { 635, 10, -2 }, { 46, 10, -1 }, { 257, 10, -2 }, { 769, 10, -2 }, { 196, 10, -2 }, { 72, 10, -2 }, { 56, 10, -2 }, { 0, 10, 0 }, { -234, 10, -2 }, { -93, 10, -2 }, { -167, 10, -2 }, { -239, 10, -2 }, { -74, 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 { 1038916, 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 { 3022, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 54, 120, 126, 162, 117, 169, 36, 118, 110, 145, 158, 129, 45, 128, 157, 25, 41, 74, 155, 88, 68, 63, 174, 19, 161, 140, 171, 18, 22, 123, 99, 113, 94, 78, 85, 15, 65, 151, 102, 58, 96, 172, 90, 95, 73, 89, 109, 38, 166, 16, 101, 55, 87, 149, 77, 146, 97, 80, 37, 40, 173, 160, 127, 29, 11, 124, 147, 81, 35, 50, 24, 131, 156, 42, 100, 60, 51, 27, 75, 9, 111, 115, 150, 33, 12, 31, 49, 168, 138, 133, 137, 30, 132, 52, 130, 6, 144, 79, 28, 106, 143, 53, 64, 83, 91, 163, 34, 141, 98, 114, 105, 170, 46, 116, 21, 164, 69, 47, 56, 167, 26, 135, 72, 125, 66, 3, 39, 103, 70, 112, 86, 148, 154, 153, 93, 48, 136, 20, 165, 92, 59, 17, 84, 43, 61, 62, 67, 10, 142, 122, 82, 159, 8, 57, 5, 134, 71, 119, 44, 2, 139, 121, 108, 104, 13, 76, 14, 152, 107, 23, 4, 7, 32 } } } } }, 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 { "30", "1 -0.33", "10 -0.62", "11 -0.62", "13 0.29", "16 0.75", "17 0.72", "18 0.3", "19 -0.15", "2 1.45", "20 0.39", "21 0.39", "22 -0.15", "23 -0.15", "24 0.16", "25 -0.15", "26 0.28", "27 0.28", "3 -0.57", "36 0.42", "37 0.15", "38 0.15", "39 0.15", "4 -0.65", "40 0.15", "41 0.15", "5 -0.65", "6 -0.36", "7 -0.36", "8 -0.79", "9 -0.62" } }, { 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 { 9, 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 { "10", "1 11 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 acceptor", "1 8 donor", "3 12 14 15 hydrophobe", "3 9 10 17 cation", "6 11 18 19 22 24 25 rings", "6 9 10 17 20 21 23 rings" } } }, count { heavy-atom 27, 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 2 } } }