PC-Compounds ::= { { id { id cid 71268047 }, 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 }, element { o, o, o, o, o, o, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 21, 21, 21, 22, 23, 23, 24, 24 }, aid2 { 13, 15, 12, 31, 14, 32, 16, 34, 23, 42, 24, 43, 13, 17, 18, 18, 19, 17, 22, 20, 21, 36, 20, 22, 13, 14, 25, 26, 15, 27, 16, 28, 29, 30, 19, 33, 20, 23, 24, 35, 37, 38, 39, 40, 41 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, 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, single, single } }, stereo { tetrahedral { center 12, above 2, top 13, bottom 14, below 25, parity any, type tetrahedral }, tetrahedral { center 13, above 1, top 7, bottom 12, below 26, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 3, top 15, bottom 12, below 27, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 1, top 14, bottom 16, below 28, parity clockwise, 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 }, conformers { { x { { 34179, 10, -4 }, { 37274, 10, -4 }, { 35629, 10, -4 }, { 55379, 10, -4 }, { -50105, 10, -4 }, { -53079, 10, -4 }, { 11204, 10, -4 }, { -5003, 10, -4 }, { -219, 10, -3 }, { -34343, 10, -4 }, { -26044, 10, -4 }, { 31112, 10, -4 }, { 25176, 10, -4 }, { 4162, 10, -3 }, { 45983, 10, -4 }, { 51927, 10, -4 }, { -552, 10, -4 }, { 8012, 10, -4 }, { -10478, 10, -4 }, { -23641, 10, -4 }, { -48077, 10, -4 }, { -15327, 10, -4 }, { -51919, 10, -4 }, { -56737, 10, -4 }, { 23571, 10, -4 }, { 24258, 10, -4 }, { 50083, 10, -4 }, { 52979, 10, -4 }, { 44679, 10, -4 }, { 60906, 10, -4 }, { 30281, 10, -4 }, { 32579, 10, -4 }, { 15509, 10, -4 }, { 59183, 10, -4 }, { -49559, 10, -4 }, { -32021, 10, -4 }, { -17623, 10, -4 }, { -45787, 10, -4 }, { -6243, 10, -3 }, { -5544, 10, -3 }, { -67325, 10, -4 }, { -52732, 10, -4 }, { -58832, 10, -4 } }, y { { -456, 10, -3 }, { 25399, 10, -4 }, { -5696, 10, -4 }, { -22715, 10, -4 }, { 613, 10, -4 }, { -2254, 10, -3 }, { 862, 10, -4 }, { -1314, 10, -3 }, { 19596, 10, -4 }, { -5629, 10, -4 }, { 14987, 10, -4 }, { 13189, 10, -4 }, { 613, 10, -3 }, { 3512, 10, -4 }, { -3568, 10, -4 }, { -17403, 10, -4 }, { 7326, 10, -4 }, { -11387, 10, -4 }, { -1522, 10, -4 }, { 2696, 10, -4 }, { -1797, 10, -4 }, { 22562, 10, -4 }, { 7455, 10, -4 }, { -1437, 10, -3 }, { 15644, 10, -4 }, { 12737, 10, -4 }, { 8322, 10, -4 }, { 2739, 10, -4 }, { -24265, 10, -4 }, { -16986, 10, -4 }, { 31124, 10, -4 }, { -637, 10, -4 }, { -18608, 10, -4 }, { -31533, 10, -4 }, { 3366, 10, -4 }, { -14523, 10, -4 }, { 32338, 10, -4 }, { 16519, 10, -4 }, { 10423, 10, -4 }, { -20309, 10, -4 }, { -11765, 10, -4 }, { 675, 10, -3 }, { -30376, 10, -4 } }, z { { -8889, 10, -4 }, { 2866, 10, -4 }, { 21029, 10, -4 }, { -1153, 10, -3 }, { 23037, 10, -4 }, { -1199, 10, -3 }, { -2897, 10, -4 }, { 3284, 10, -4 }, { -1062, 10, -3 }, { 573, 10, -4 }, { -8296, 10, -4 }, { 6909, 10, -4 }, { -5347, 10, -4 }, { 11998, 10, -4 }, { -759, 10, -4 }, { 1162, 10, -4 }, { -5451, 10, -4 }, { 2337, 10, -4 }, { -1549, 10, -4 }, { -3129, 10, -4 }, { -834, 10, -4 }, { -11671, 10, -4 }, { 10692, 10, -4 }, { -924, 10, -4 }, { 14462, 10, -4 }, { -14045, 10, -4 }, { 16999, 10, -4 }, { -6393, 10, -4 }, { 5657, 10, -4 }, { 7401, 10, -4 }, { -725, 10, -4 }, { 28753, 10, -4 }, { 5263, 10, -4 }, { -10006, 10, -4 }, { -10404, 10, -4 }, { 4862, 10, -4 }, { -15773, 10, -4 }, { 10868, 10, -4 }, { 99, 10, -2 }, { 8189, 10, -4 }, { -1935, 10, -4 }, { 30107, 10, -4 }, { -11772, 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 "043F76CF00000001" }, { 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 { 552689, 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 { 97044, 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 { "10366900 7 17603871074523669560", "11796584 16 15213292050221853961", "12236239 1 18272372014514333719", "12403259 118 15770060519111897665", "12403259 226 18336255752711362908", "12403259 415 18336540543365811804", "12422481 6 18060702788371918623", "12596602 18 17989204867332476779", "12616971 3 15554436388989510540", "13533116 47 18272369802057504704", "13544653 18 17748823025545410133", "13862211 1 18186796998185264939", "15788980 27 17530679918678911335", "15880784 105 18343585165967494067", "17349148 13 17530966873664730583", "17844677 252 18411984645896508613", "1813 80 17676204688587165373", "18222031 100 17894628171087194461", "18927931 339 18113902633196839487", "20028762 73 18341325686468317535", "20715895 44 12966851186926368074", "21150785 3 11891345274303649291", "21267235 1 18187653483024725055", "21682296 61 18341899528342431950", "22182313 1 18191870024623913743", "23402539 116 18333445444098221751", "23522609 53 18123222110549467148", "23559900 14 16733274537682439820", "293599 30 10879996873793308839", "312425 54 18202566163801752627", "34797466 226 13262683612490376035", "4340502 62 16200436879177913679", "465052 167 17749117685597057026", "5104073 3 18131073766042995347", "59755656 215 18187926114806548951", "7495541 125 17060052700613849139" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 43379, 10, -2 }, { 1367, 10, -2 }, { 216, 10, -2 }, { 134, 10, -2 }, { 481, 10, -2 }, { 31, 10, -2 }, { -61, 10, -2 }, { -66, 10, -1 }, { -203, 10, -2 }, { -63, 10, -2 }, { 71, 10, -2 }, { 34, 10, -2 }, { -1, 10, -2 }, { 29, 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 { 921514, 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 { 2379, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 42, 57, 40, 80, 84, 51, 86, 34, 27, 45, 52, 53, 92, 72, 90, 67, 38, 79, 60, 55, 46, 94, 88, 33, 93, 58, 14, 81, 13, 48, 31, 75, 91, 29, 78, 41, 73, 54, 59, 82, 56, 64, 19, 87, 24, 70, 47, 61, 71, 23, 76, 15, 44, 39, 62, 50, 28, 89, 85, 43, 9, 16, 37, 20, 21, 66, 36, 35, 83, 74, 10, 8, 17, 77, 63, 49, 6, 25, 2, 30, 18, 7, 32, 3, 26, 22, 65, 12, 11, 4, 5, 68, 69 } } } } }, 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 { "32", "1 -0.56", "10 -0.87", "11 -0.62", "12 0.28", "13 0.54", "14 0.28", "15 0.28", "16 0.28", "17 0.11", "18 0.04", "19 0.23", "2 -0.68", "20 0.41", "21 0.37", "22 0.47", "23 0.28", "24 0.28", "3 -0.68", "31 0.4", "32 0.4", "33 0.15", "34 0.4", "36 0.4", "37 0.15", "4 -0.68", "42 0.4", "43 0.4", "5 -0.68", "6 -0.68", "7 0.05", "8 -0.57", "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 { 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 { "19", "1 1 acceptor", "1 10 cation", "1 10 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 6 donor", "3 7 8 18 cation", "3 7 9 17 cation", "3 9 11 22 cation", "5 1 12 13 14 15 rings", "5 7 8 17 18 19 rings", "6 9 11 17 19 20 22 rings" } } }, count { heavy-atom 24, atom-chiral 4, atom-chiral-def 3, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }