PC-Compounds ::= { { id { id cid 5736605 }, 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 }, element { 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, 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, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 12, 13, 13, 14, 15, 15, 16, 17, 17, 17, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 26 }, aid2 { 11, 16, 26, 14, 6, 11, 36, 12, 14, 37, 7, 8, 27, 9, 28, 29, 10, 30, 31, 10, 32, 33, 34, 35, 12, 13, 16, 38, 15, 18, 20, 22, 18, 19, 23, 39, 21, 24, 21, 40, 41, 25, 45, 42, 43, 44, 46, 47, 48, 26, 49, 50 }, order { 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, double, single, single, single, double, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { planar { left 12, ltop 5, lbottom 11, right 13, rtop 16, rbottom 38, parity same, type planar } }, 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 }, conformers { { x { { -23225, 10, -4 }, { 6604, 10, -4 }, { -711, 10, -4 }, { -27112, 10, -4 }, { 2236, 10, -4 }, { -37287, 10, -4 }, { -51291, 10, -4 }, { -37766, 10, -4 }, { -55022, 10, -4 }, { -46039, 10, -4 }, { -20835, 10, -4 }, { -10692, 10, -4 }, { -15058, 10, -4 }, { 644, 10, -3 }, { 20824, 10, -4 }, { -6688, 10, -4 }, { 40942, 10, -4 }, { 27444, 10, -4 }, { 47511, 10, -4 }, { 27085, 10, -4 }, { 40582, 10, -4 }, { -10602, 10, -4 }, { 48145, 10, -4 }, { 61954, 10, -4 }, { 1186, 10, -4 }, { 11375, 10, -4 }, { -35316, 10, -4 }, { -51933, 10, -4 }, { -58273, 10, -4 }, { -4297, 10, -3 }, { -27866, 10, -4 }, { -65634, 10, -4 }, { -53209, 10, -4 }, { -3949, 10, -3 }, { -51854, 10, -4 }, { -24778, 10, -4 }, { 8956, 10, -4 }, { -25581, 10, -4 }, { 22468, 10, -4 }, { 21844, 10, -4 }, { 45549, 10, -4 }, { 4163, 10, -3 }, { 51803, 10, -4 }, { 56572, 10, -4 }, { -20612, 10, -4 }, { 68104, 10, -4 }, { 65536, 10, -4 }, { 63604, 10, -4 }, { 2137, 10, -4 }, { 22004, 10, -4 } }, y { { -4833, 10, -4 }, { 30123, 10, -4 }, { -18591, 10, -4 }, { -8406, 10, -4 }, { 3982, 10, -4 }, { -18492, 10, -4 }, { -1248, 10, -3 }, { -2799, 10, -3 }, { -1094, 10, -3 }, { -20596, 10, -4 }, { -2324, 10, -4 }, { 8001, 10, -4 }, { 2065, 10, -3 }, { -9136, 10, -4 }, { -11623, 10, -4 }, { 31651, 10, -4 }, { -5655, 10, -4 }, { -3305, 10, -4 }, { -1627, 10, -3 }, { -22185, 10, -4 }, { -24536, 10, -4 }, { 44581, 10, -4 }, { 3318, 10, -4 }, { -18987, 10, -4 }, { 51641, 10, -4 }, { 42404, 10, -4 }, { -23944, 10, -4 }, { -2973, 10, -4 }, { -19494, 10, -4 }, { -3722, 10, -3 }, { -30727, 10, -4 }, { -13087, 10, -4 }, { -667, 10, -4 }, { -14968, 10, -4 }, { -27549, 10, -4 }, { -5379, 10, -4 }, { 1123, 10, -3 }, { 22838, 10, -4 }, { 4764, 10, -4 }, { -28677, 10, -4 }, { -32844, 10, -4 }, { 11232, 10, -4 }, { -2358, 10, -4 }, { 824, 10, -3 }, { 4859, 10, -3 }, { -10454, 10, -4 }, { -27706, 10, -4 }, { -21065, 10, -4 }, { 62145, 10, -4 }, { 4294, 10, -3 } }, z { { 22365, 10, -4 }, { -25, 10, -3 }, { 9431, 10, -4 }, { -186, 10, -4 }, { 4678, 10, -4 }, { 146, 10, -3 }, { 155, 10, -3 }, { -10439, 10, -4 }, { -13185, 10, -4 }, { -20919, 10, -4 }, { 10571, 10, -4 }, { 6639, 10, -4 }, { 5231, 10, -4 }, { 6205, 10, -4 }, { 3417, 10, -4 }, { 1601, 10, -4 }, { -7994, 10, -4 }, { -5371, 10, -4 }, { -1771, 10, -4 }, { 9699, 10, -4 }, { 7074, 10, -4 }, { -448, 10, -4 }, { -17515, 10, -4 }, { -4424, 10, -4 }, { -3837, 10, -4 }, { -3581, 10, -4 }, { 10754, 10, -4 }, { 6938, 10, -4 }, { 6287, 10, -4 }, { -7599, 10, -4 }, { -14224, 10, -4 }, { -14813, 10, -4 }, { -16548, 10, -4 }, { -27672, 10, -4 }, { -27056, 10, -4 }, { -9603, 10, -4 }, { 2411, 10, -4 }, { 6942, 10, -4 }, { -10654, 10, -4 }, { 1665, 10, -3 }, { 12017, 10, -4 }, { -21383, 10, -4 }, { -26133, 10, -4 }, { -12554, 10, -4 }, { 346, 10, -4 }, { -1382, 10, -4 }, { 1161, 10, -4 }, { -15046, 10, -4 }, { -6177, 10, -4 }, { -543, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0057889D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 650426, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 40599, 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 { "10369192 42 17057777863349989280", "10411042 1 18409733962626393707", "10556698 54 17466733404971626869", "11045515 52 18334853913918977573", "11265709 11 18411700976359899179", "12293681 160 17967527952641355947", "12553582 1 18409732867673763371", "12788726 201 18189609441433556275", "13004483 165 18339911637321013355", "133893 2 18053401060637630569", "13540713 5 17680991791323522114", "13590594 115 18409173182518018217", "13690498 29 17981911656598504182", "13757389 114 18055367833568994433", "138480 1 14878624448473189192", "13911987 19 18115041799904699382", "14068700 675 18060413634420540595", "14251757 5 18191574264844998141", "14347332 77 18267304223272060990", "14508225 48 18411694383395254109", "14556957 393 18261409818670372572", "14910302 57 17630905797681939246", "15439362 3 18121493824705335325", "16087824 20 18121781630902151345", "167882 2 17976820105648714437", "16992727 255 17898840254780219189", "17539 30 18267857290241528813", "1813 80 18202281433223877343", "20101258 96 18410581651763325777", "20775438 99 17691382523565911623", "2132832 1 18041269960191498482", "21344244 246 17908418404841786662", "23559900 14 18266453394196959691", "23929065 36 18121474909595050136", "24771293 8 18199742717010864368", "24771750 20 17539986382074521205", "255183 313 17912097053411882489", "3388396 114 18262535787708804636", "4280585 95 18341039796090587698", "4353968 344 18339368470989115606", "46194498 28 17975387408371097279", "463206 1 18334861661734556890", "531348 171 17907023881144753522", "532947 4 18050011296180225728", "5969126 39 18340199705351838382", "6608658 132 18337972142207325750", "6669772 16 17619074270619212260", "6700243 42 17843992285263811748", "7164475 11 18265613187220273494", "7471813 234 18409168818329559268" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5075, 10, -1 }, { 1128, 10, -2 }, { 577, 10, -2 }, { 141, 10, -2 }, { 302, 10, -2 }, { 113, 10, -1 }, { -19, 10, -2 }, { -1377, 10, -2 }, { -502, 10, -2 }, { -97, 10, -2 }, { -79, 10, -2 }, { -76, 10, -2 }, { -72, 10, -2 }, { -186, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1089814, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 281, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 38, 175, 100, 173, 171, 49, 62, 106, 170, 111, 103, 8, 174, 20, 122, 147, 19, 157, 52, 101, 89, 64, 167, 34, 144, 47, 118, 112, 7, 137, 148, 134, 113, 74, 151, 80, 129, 65, 39, 160, 25, 132, 30, 155, 114, 50, 98, 87, 46, 150, 178, 115, 82, 91, 76, 135, 11, 141, 109, 42, 176, 146, 61, 121, 125, 72, 22, 159, 131, 44, 154, 133, 73, 55, 120, 145, 78, 152, 130, 9, 54, 142, 156, 14, 124, 139, 69, 166, 119, 24, 45, 58, 172, 97, 138, 37, 102, 3, 158, 56, 26, 75, 67, 96, 163, 165, 32, 63, 68, 35, 21, 164, 108, 81, 5, 136, 107, 116, 93, 127, 48, 105, 51, 27, 128, 41, 15, 29, 86, 60, 168, 70, 123, 143, 84, 169, 18, 57, 177, 10, 4, 104, 153, 161, 31, 140, 85, 126, 88, 40, 16, 77, 12, 79, 53, 33, 23, 95, 92, 110, 6, 90, 2, 83, 162, 99, 13, 71, 94, 117, 59, 43, 66, 36, 149, 17, 28 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.57", "11 0.62", "12 0.12", "13 -0.11", "14 0.54", "15 0.09", "16 0.09", "17 -0.14", "18 -0.15", "19 -0.14", "2 -0.28", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.14", "24 0.14", "25 -0.15", "26 -0.01", "3 -0.57", "36 0.37", "37 0.37", "38 0.15", "39 0.15", "4 -0.73", "40 0.15", "41 0.15", "45 0.15", "49 0.15", "5 -0.54", "50 0.15", "6 0.3" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 8, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "8", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 donor", "5 2 16 22 25 26 rings", "5 6 7 8 9 10 rings", "6 15 17 18 19 20 21 rings" } } }, count { heavy-atom 26, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }