PC-Compounds ::= { { id { id cid 60192435 }, 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, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78 }, 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, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36, 36, 38, 39, 39, 39, 40, 40, 40, 41, 41, 41 }, aid2 { 3, 4, 8, 26, 22, 61, 28, 39, 37, 41, 11, 15, 20, 17, 18, 16, 21, 53, 11, 12, 13, 14, 42, 43, 17, 44, 45, 18, 46, 47, 16, 19, 16, 22, 48, 49, 50, 51, 52, 21, 23, 25, 54, 55, 24, 56, 57, 27, 58, 28, 59, 29, 30, 31, 32, 28, 60, 33, 62, 34, 63, 35, 64, 36, 65, 37, 66, 37, 67, 38, 68, 38, 69, 40, 70, 71, 72, 73, 74, 75, 76, 77, 78 }, 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, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 15, above 7, top 16, bottom 22, below 48, 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, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78 }, conformers { { x { { -20147, 10, -4 }, { 32299, 10, -4 }, { -23372, 10, -4 }, { -17623, 10, -4 }, { 77616, 10, -4 }, { -50746, 10, -4 }, { 536, 10, -3 }, { -7066, 10, -4 }, { 42135, 10, -4 }, { 11266, 10, -4 }, { 2458, 10, -4 }, { 10193, 10, -4 }, { 6122, 10, -4 }, { 25629, 10, -4 }, { 19102, 10, -4 }, { 28708, 10, -4 }, { -3634, 10, -4 }, { -7461, 10, -4 }, { 37873, 10, -4 }, { -4961, 10, -4 }, { 47995, 10, -4 }, { 21244, 10, -4 }, { 41457, 10, -4 }, { 61402, 10, -4 }, { -17152, 10, -4 }, { -33006, 10, -4 }, { 54823, 10, -4 }, { 64644, 10, -4 }, { -16006, 10, -4 }, { -29588, 10, -4 }, { -40813, 10, -4 }, { -3534, 10, -3 }, { -27295, 10, -4 }, { -40878, 10, -4 }, { -50954, 10, -4 }, { -45482, 10, -4 }, { -39731, 10, -4 }, { -5329, 10, -3 }, { 8721, 10, -3 }, { -64134, 10, -4 }, { -48858, 10, -4 }, { -8126, 10, -4 }, { 408, 10, -3 }, { 17459, 10, -4 }, { 12765, 10, -4 }, { 5594, 10, -4 }, { 13337, 10, -4 }, { 21343, 10, -4 }, { -11046, 10, -4 }, { -3322, 10, -4 }, { -9591, 10, -4 }, { -15332, 10, -4 }, { 47044, 10, -4 }, { -7675, 10, -4 }, { -1307, 10, -4 }, { 1275, 10, -3 }, { 23157, 10, -4 }, { 34001, 10, -4 }, { 68556, 10, -4 }, { 57473, 10, -4 }, { 33602, 10, -4 }, { -6385, 10, -4 }, { -30632, 10, -4 }, { -39151, 10, -4 }, { -29382, 10, -4 }, { -25693, 10, -4 }, { -50537, 10, -4 }, { -56977, 10, -4 }, { -47211, 10, -4 }, { 87945, 10, -4 }, { 85271, 10, -4 }, { 96968, 10, -4 }, { -73563, 10, -4 }, { -65529, 10, -4 }, { -61727, 10, -4 }, { -58646, 10, -4 }, { -45392, 10, -4 }, { -42297, 10, -4 } }, y { { -3642, 10, -3 }, { 36944, 10, -4 }, { -36035, 10, -4 }, { -48969, 10, -4 }, { -139, 10, -2 }, { 28363, 10, -4 }, { 20613, 10, -4 }, { -25764, 10, -4 }, { 16104, 10, -4 }, { -3962, 10, -4 }, { 6762, 10, -4 }, { -17419, 10, -4 }, { -5964, 10, -4 }, { 1115, 10, -4 }, { 24888, 10, -4 }, { 14225, 10, -4 }, { -23815, 10, -4 }, { -12915, 10, -4 }, { -512, 10, -3 }, { 29866, 10, -4 }, { 4472, 10, -4 }, { 2821, 10, -3 }, { -17889, 10, -4 }, { 1847, 10, -4 }, { 29469, 10, -4 }, { -28049, 10, -4 }, { -20652, 10, -4 }, { -10922, 10, -4 }, { 32349, 10, -4 }, { 26218, 10, -4 }, { -18514, 10, -4 }, { -30948, 10, -4 }, { 31981, 10, -4 }, { 2585, 10, -3 }, { -11881, 10, -4 }, { -24314, 10, -4 }, { 28732, 10, -4 }, { -14781, 10, -4 }, { -3503, 10, -4 }, { -7688, 10, -4 }, { 31418, 10, -4 }, { 4484, 10, -4 }, { 5907, 10, -4 }, { -24615, 10, -4 }, { -16025, 10, -4 }, { 3649, 10, -4 }, { -12065, 10, -4 }, { 33836, 10, -4 }, { -17516, 10, -4 }, { -33491, 10, -4 }, { -1483, 10, -3 }, { -6394, 10, -4 }, { 2478, 10, -3 }, { 28025, 10, -4 }, { 40221, 10, -4 }, { 33518, 10, -4 }, { 19263, 10, -4 }, { -25648, 10, -4 }, { 9868, 10, -4 }, { -30538, 10, -4 }, { 38883, 10, -4 }, { 34941, 10, -4 }, { 23925, 10, -4 }, { -16068, 10, -4 }, { -38323, 10, -4 }, { 34331, 10, -4 }, { 23302, 10, -4 }, { -4481, 10, -4 }, { -26668, 10, -4 }, { -454, 10, -4 }, { 4967, 10, -4 }, { -7598, 10, -4 }, { -13152, 10, -4 }, { 2472, 10, -4 }, { -6772, 10, -4 }, { 3065, 10, -3 }, { 41712, 10, -4 }, { 24124, 10, -4 } }, z { { 7571, 10, -4 }, { -26106, 10, -4 }, { 21668, 10, -4 }, { 828, 10, -4 }, { 10671, 10, -4 }, { 22008, 10, -4 }, { -6601, 10, -4 }, { 4547, 10, -4 }, { -4382, 10, -4 }, { -3288, 10, -4 }, { -10872, 10, -4 }, { -10914, 10, -4 }, { 11246, 10, -4 }, { -2807, 10, -4 }, { -1025, 10, -3 }, { -5939, 10, -4 }, { -9823, 10, -4 }, { 12079, 10, -4 }, { 1298, 10, -4 }, { -11169, 10, -4 }, { 37, 10, -4 }, { -25102, 10, -4 }, { 6153, 10, -4 }, { 3109, 10, -4 }, { -2342, 10, -4 }, { -1154, 10, -4 }, { 927, 10, -3 }, { 7726, 10, -4 }, { 11259, 10, -4 }, { -7758, 10, -4 }, { 5384, 10, -4 }, { -14597, 10, -4 }, { 19441, 10, -4 }, { 424, 10, -4 }, { -1523, 10, -4 }, { -21502, 10, -4 }, { 14024, 10, -4 }, { -14965, 10, -4 }, { 8882, 10, -4 }, { -22351, 10, -4 }, { 35819, 10, -4 }, { -9289, 10, -4 }, { -2171, 10, -3 }, { -7006, 10, -4 }, { -21492, 10, -4 }, { 16514, 10, -4 }, { 1685, 10, -3 }, { -4269, 10, -4 }, { -14813, 10, -4 }, { -14944, 10, -4 }, { 22648, 10, -4 }, { 8204, 10, -4 }, { -6059, 10, -4 }, { -21646, 10, -4 }, { -10742, 10, -4 }, { -29469, 10, -4 }, { -31134, 10, -4 }, { 7599, 10, -4 }, { 1785, 10, -4 }, { 12937, 10, -4 }, { -35544, 10, -4 }, { 15604, 10, -4 }, { -18329, 10, -4 }, { 15836, 10, -4 }, { -19898, 10, -4 }, { 29908, 10, -4 }, { -3851, 10, -4 }, { 3682, 10, -4 }, { -3197, 10, -3 }, { -1613, 10, -4 }, { 15551, 10, -4 }, { 11695, 10, -4 }, { -21343, 10, -4 }, { -18502, 10, -4 }, { -32997, 10, -4 }, { 40666, 10, -4 }, { 37226, 10, -4 }, { 4069, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "039676B300000001" }, { 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 { 1148224, 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 { 76317, 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 { "10815517 723 18337110068597203988", "11007060 377 18113612374848672844", "11456790 92 18263933293084435571", "12218070 45 18411415099257974794", "12608794 3 18114759161128579241", "12788726 201 18127706021988263109", "12977781 61 17059509421731755788", "13540713 5 18262533605464432580", "140371 6 18335704970284383014", "14068700 675 18059845225822227013", "14279260 333 18338500968266532078", "15021287 119 17749113270771687596", "15264996 142 18187655690875364067", "15297060 5 18200870669890481841", "15420108 30 18049718512348526433", "16087824 20 18188195516962156349", "16112460 7 18267869380864162921", "20642791 13 18342173332823933262", "20764821 26 18265920006772319277", "20775438 99 16615006901583028583", "21133410 38 18057324981999510707", "21236236 1 18411695461279025614", "23559900 14 18044365257048546666", "255183 313 18264493888567012224", "3493558 16 17897163743822159861", "4144715 1 17534061045272411698", "4403749 210 18117554033798414152", "46939830 39 17530957037936689349", "6376802 137 18060133275892857665", "6700243 42 17199419175658554399" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 80332, 10, -2 }, { 1584, 10, -2 }, { 591, 10, -2 }, { 23, 10, -1 }, { 2359, 10, -2 }, { 13, 10, -2 }, { 42, 10, -2 }, { -374, 10, -2 }, { 337, 10, -2 }, { -774, 10, -2 }, { 81, 10, -2 }, { -296, 10, -2 }, { 175, 10, -2 }, { -556, 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 { 1739292, 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 { 4445, 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, 100, 9, 42, 10, 84, 52, 91, 53, 61, 98, 95, 45, 8, 97, 87, 35, 75, 81, 44, 47, 90, 31, 46, 73, 68, 58, 92, 23, 40, 94, 2, 67, 80, 96, 12, 60, 38, 69, 33, 77, 86, 27, 62, 56, 18, 24, 37, 29, 16, 20, 22, 93, 64, 88, 15, 43, 70, 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datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 86, 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 { "15", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 cation", "1 9 cation", "1 9 donor", "5 9 14 16 19 21 rings", "6 19 21 23 24 27 28 rings", "6 25 29 30 33 34 37 rings", "6 26 31 32 35 36 38 rings", "6 7 10 11 14 15 16 rings", "6 8 10 12 13 17 18 rings" } } }, count { heavy-atom 41, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }