PC-Compounds ::= { { id { id cid 56382584 }, 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 }, element { s, o, 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, 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, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 17, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 25, 25, 25, 27, 27, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 18, 22, 15, 17, 23, 16, 26, 29, 26, 10, 11, 14, 12, 13, 15, 16, 18, 40, 12, 30, 31, 13, 32, 33, 34, 35, 36, 37, 16, 38, 39, 17, 19, 20, 24, 41, 21, 26, 22, 25, 27, 24, 28, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54 }, order { single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, 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 }, conformers { { x { { 40087, 10, -4 }, { -46882, 10, -4 }, { -61344, 10, -4 }, { 12926, 10, -4 }, { 44716, 10, -4 }, { 61675, 10, -4 }, { -9224, 10, -4 }, { -35322, 10, -4 }, { 2662, 10, -3 }, { -20416, 10, -4 }, { -1081, 10, -3 }, { -33809, 10, -4 }, { -2394, 10, -3 }, { 3525, 10, -4 }, { -46713, 10, -4 }, { 14688, 10, -4 }, { -59718, 10, -4 }, { 3926, 10, -3 }, { -7123, 10, -3 }, { 51455, 10, -4 }, { 61612, 10, -4 }, { 56793, 10, -4 }, { -74033, 10, -4 }, { -80526, 10, -4 }, { 75734, 10, -4 }, { 53316, 10, -4 }, { 64034, 10, -4 }, { -78072, 10, -4 }, { 45598, 10, -4 }, { -1934, 10, -3 }, { -20494, 10, -4 }, { -1064, 10, -3 }, { -2596, 10, -4 }, { -41899, 10, -4 }, { -34538, 10, -4 }, { -23828, 10, -4 }, { -25291, 10, -4 }, { 362, 10, -3 }, { 5433, 10, -4 }, { 26574, 10, -4 }, { -72774, 10, -4 }, { -90685, 10, -4 }, { 76535, 10, -4 }, { 82318, 10, -4 }, { 79626, 10, -4 }, { 69195, 10, -4 }, { 57408, 10, -4 }, { 7152, 10, -3 }, { -88355, 10, -4 }, { -77483, 10, -4 }, { -71534, 10, -4 }, { 3814, 10, -3 }, { 55532, 10, -4 }, { 43437, 10, -4 } }, y { { -20824, 10, -4 }, { 9598, 10, -4 }, { -6979, 10, -4 }, { -17237, 10, -4 }, { 22485, 10, -4 }, { 22823, 10, -4 }, { -799, 10, -4 }, { 23, 10, -3 }, { 1737, 10, -4 }, { 5336, 10, -4 }, { 1207, 10, -4 }, { -555, 10, -4 }, { -4895, 10, -4 }, { 4708, 10, -4 }, { 4654, 10, -4 }, { -5101, 10, -4 }, { 3308, 10, -4 }, { -377, 10, -3 }, { 10792, 10, -4 }, { 2191, 10, -4 }, { -7371, 10, -4 }, { -20273, 10, -4 }, { -6054, 10, -4 }, { 4711, 10, -4 }, { -3869, 10, -4 }, { 16479, 10, -4 }, { -32949, 10, -4 }, { -16288, 10, -4 }, { 36705, 10, -4 }, { 3563, 10, -4 }, { 16208, 10, -4 }, { 11908, 10, -4 }, { -3556, 10, -4 }, { 4892, 10, -4 }, { -11126, 10, -4 }, { -15786, 10, -4 }, { -2924, 10, -4 }, { 5733, 10, -4 }, { 14645, 10, -4 }, { 11883, 10, -4 }, { 19545, 10, -4 }, { 7815, 10, -4 }, { 71, 10, -3 }, { -12609, 10, -4 }, { 3188, 10, -4 }, { -32608, 10, -4 }, { -41667, 10, -4 }, { -34625, 10, -4 }, { -14683, 10, -4 }, { -26271, 10, -4 }, { -16033, 10, -4 }, { 39868, 10, -4 }, { 39519, 10, -4 }, { 4157, 10, -3 } }, z { { -374, 10, -4 }, { 2412, 10, -3 }, { -2566, 10, -4 }, { -6763, 10, -4 }, { -8691, 10, -4 }, { 6873, 10, -4 }, { -5667, 10, -4 }, { 609, 10, -3 }, { -4868, 10, -4 }, { -1296, 10, -3 }, { 881, 10, -3 }, { -8482, 10, -4 }, { 13686, 10, -4 }, { -10248, 10, -4 }, { 12857, 10, -4 }, { -7103, 10, -4 }, { 6161, 10, -4 }, { -1671, 10, -4 }, { 7008, 10, -4 }, { 679, 10, -4 }, { 3581, 10, -4 }, { 3339, 10, -4 }, { -7344, 10, -4 }, { -1762, 10, -4 }, { 6523, 10, -4 }, { 167, 10, -4 }, { 5791, 10, -4 }, { -1709, 10, -3 }, { -10098, 10, -4 }, { -23728, 10, -4 }, { -11396, 10, -4 }, { 11278, 10, -4 }, { 14289, 10, -4 }, { -13441, 10, -4 }, { -11299, 10, -4 }, { 12374, 10, -4 }, { 24374, 10, -4 }, { -21179, 10, -4 }, { -6021, 10, -4 }, { -5572, 10, -4 }, { 13157, 10, -4 }, { -3748, 10, -4 }, { 16437, 10, -4 }, { 6359, 10, -4 }, { -893, 10, -4 }, { 15446, 10, -4 }, { 595, 10, -3 }, { -2026, 10, -4 }, { -20476, 10, -4 }, { -12645, 10, -4 }, { -25862, 10, -4 }, { -17436, 10, -4 }, { -13712, 10, -4 }, { -542, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "035C547800000001" }, { 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 { 626809, 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 { 45672, 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 { "10162869 55 18411692223227190510", "10299344 5 18201998824465529495", "10411042 1 18120090582181778818", "10591671 39 16128662959493249157", "11315181 36 17989487412636725931", "11524674 6 16732988635232881203", "11719270 70 17704354346642929846", "11724838 91 18201718453601206606", "12236239 1 18202846543867452271", "13533116 47 18334017168701386122", "13914758 101 18261957349870678353", "14251764 18 18273494567723839350", "14429380 56 18336539499482887957", "15131766 46 18124872610683831036", "15183329 4 17275110543572295721", "15348495 7 18041007279569623864", "15419008 47 17240478096250652844", "15419008 91 16878214372786121045", "15475509 35 16588290659092126464", "1577012 14 17989216932027655161", "17844677 252 18335424521778196524", "20157964 124 18409731772720352786", "21130935 74 18334861627717573875", "21315759 40 18202282493948696635", "21315763 28 18410855439054258453", "21344244 78 18272078354821023536", "21792934 111 17894910716044057685", "21859007 373 16298371479776164765", "22224240 67 18412823581937622542", "22956985 138 14130995356032957752", "23081809 10 18060426806958500697", "23559900 14 16009329697954531933", "249057 25 18201449055682532441", "255183 451 18198070171358262942", "3383291 50 16805330998545094289", "3411729 13 15286785679829016308", "397830 11 17604724407052579481", "4073 2 18187650274737208194", "4516262 110 18263367061602186692", "4760202 170 18261380145264421253", "5109719 28 14548728538864581434", "59755656 215 16008743598396579171", "68570916 9 18343299305939983095", "9962374 69 18335411366836992886" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 55637, 10, -2 }, { 2624, 10, -2 }, { 257, 10, -2 }, { 136, 10, -2 }, { 2192, 10, -2 }, { 86, 10, -2 }, { -26, 10, -2 }, { -316, 10, -2 }, { -123, 10, -2 }, { -721, 10, -2 }, { 46, 10, -2 }, { 218, 10, -2 }, { 14, 10, -2 }, { -242, 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 { 1161966, 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 { 3181, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 70, 27, 11, 42, 38, 74, 68, 25, 63, 33, 5, 35, 77, 48, 43, 31, 73, 6, 64, 23, 78, 34, 20, 37, 54, 60, 55, 41, 57, 19, 45, 62, 56, 69, 49, 4, 52, 61, 24, 71, 67, 28, 51, 72, 58, 13, 50, 22, 47, 15, 17, 79, 53, 14, 21, 44, 26, 75, 76, 29, 30, 18, 40, 59, 65, 39, 10, 36, 32, 80, 9, 7, 16, 46, 3, 12, 2, 8, 66 } } } } }, 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 -0.08", "10 0.27", "11 0.27", "12 0.3", "13 0.3", "14 0.33", "15 0.71", "16 0.57", "17 0.05", "18 0.1", "19 -0.15", "2 -0.57", "20 -0.09", "21 -0.18", "22 -0.14", "23 -0.04", "24 -0.15", "25 0.18", "26 0.81", "27 0.18", "28 0.18", "29 0.28", "3 -0.28", "4 -0.57", "40 0.37", "41 0.15", "42 0.15", "5 -0.43", "6 -0.57", "7 -0.81", "8 -0.66", "9 -0.49" } }, { 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 { 92, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 acceptor", "1 7 cation", "1 9 donor", "5 1 18 20 21 22 rings", "5 3 17 19 23 24 rings", "6 7 8 10 11 12 13 rings" } } }, count { heavy-atom 29, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 21 } } }