PC-Compounds ::= { { id { id cid 72676990 }, 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 }, element { o, o, o, n, 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, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 22, 23, 23, 23, 25, 25, 26, 26, 27, 27, 27, 28, 28, 29, 29, 31, 31, 31, 32, 32, 32, 33, 33, 33, 34, 34, 34 }, aid2 { 21, 64, 24, 30, 33, 9, 10, 14, 12, 15, 24, 13, 18, 27, 24, 31, 63, 9, 10, 11, 12, 35, 36, 37, 38, 13, 17, 39, 40, 15, 16, 41, 42, 21, 43, 19, 20, 44, 18, 26, 28, 22, 45, 46, 23, 47, 48, 49, 50, 25, 51, 52, 25, 53, 54, 55, 56, 29, 57, 58, 59, 60, 30, 61, 30, 62, 32, 65, 66, 34, 67, 68, 69, 70, 71, 72, 73, 74 }, order { 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, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 15, above 5, top 13, bottom 21, below 43, 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, 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 }, conformers { { x { { -48035, 10, -4 }, { -9775, 10, -4 }, { -7633, 10, -4 }, { 2214, 10, -3 }, { -17629, 10, -4 }, { -25845, 10, -4 }, { -27385, 10, -4 }, { 1315, 10, -4 }, { 12409, 10, -4 }, { 13024, 10, -4 }, { -7395, 10, -4 }, { -7614, 10, -4 }, { -20351, 10, -4 }, { 34108, 10, -4 }, { -27436, 10, -4 }, { 43438, 10, -4 }, { -4712, 10, -4 }, { -16574, 10, -4 }, { 48069, 10, -4 }, { 5546, 10, -3 }, { -39273, 10, -4 }, { 57835, 10, -4 }, { 65215, 10, -4 }, { -17688, 10, -4 }, { 69726, 10, -4 }, { 6346, 10, -4 }, { -39182, 10, -4 }, { -17863, 10, -4 }, { 5178, 10, -4 }, { -6758, 10, -4 }, { -28801, 10, -4 }, { -20343, 10, -4 }, { -20131, 10, -4 }, { -23841, 10, -4 }, { 11205, 10, -4 }, { 14102, 10, -4 }, { 12345, 10, -4 }, { 15062, 10, -4 }, { -1657, 10, -4 }, { -12968, 10, -4 }, { 39428, 10, -4 }, { 31682, 10, -4 }, { -30894, 10, -4 }, { 38014, 10, -4 }, { 52913, 10, -4 }, { 39528, 10, -4 }, { 52024, 10, -4 }, { 60733, 10, -4 }, { -45026, 10, -4 }, { -36101, 10, -4 }, { 52612, 10, -4 }, { 61402, 10, -4 }, { 60422, 10, -4 }, { 73949, 10, -4 }, { 7616, 10, -3 }, { 75768, 10, -4 }, { 15811, 10, -4 }, { -38722, 10, -4 }, { -43203, 10, -4 }, { -4551, 10, -3 }, { -27375, 10, -4 }, { 13757, 10, -4 }, { -3448, 10, -3 }, { -55441, 10, -4 }, { -26048, 10, -4 }, { -39413, 10, -4 }, { -9714, 10, -4 }, { -21775, 10, -4 }, { -2262, 10, -3 }, { -28137, 10, -4 }, { -19039, 10, -4 }, { -34436, 10, -4 }, { -21697, 10, -4 }, { -17946, 10, -4 } }, y { { -18373, 10, -4 }, { -40616, 10, -4 }, { 61001, 10, -4 }, { -457, 10, -4 }, { -18711, 10, -4 }, { 16169, 10, -4 }, { -35282, 10, -4 }, { -377, 10, -3 }, { -8894, 10, -4 }, { 368, 10, -4 }, { 7689, 10, -4 }, { -14674, 10, -4 }, { 477, 10, -3 }, { -8084, 10, -4 }, { -834, 10, -3 }, { -9291, 10, -4 }, { 21268, 10, -4 }, { 26379, 10, -4 }, { 4573, 10, -4 }, { -18228, 10, -4 }, { -7668, 10, -4 }, { 3601, 10, -4 }, { -19159, 10, -4 }, { -32139, 10, -4 }, { -5358, 10, -4 }, { 29956, 10, -4 }, { 1739, 10, -3 }, { 39653, 10, -4 }, { 43253, 10, -4 }, { 48015, 10, -4 }, { -48607, 10, -4 }, { -50716, 10, -4 }, { 65277, 10, -4 }, { -40995, 10, -4 }, { -6226, 10, -4 }, { -19732, 10, -4 }, { 10287, 10, -4 }, { -6766, 10, -4 }, { -2326, 10, -3 }, { -10925, 10, -4 }, { -2908, 10, -4 }, { -18084, 10, -4 }, { -10844, 10, -4 }, { -14067, 10, -4 }, { 99, 10, -2 }, { 10682, 10, -4 }, { -28302, 10, -4 }, { -14272, 10, -4 }, { 1575, 10, -4 }, { -8533, 10, -4 }, { -371, 10, -4 }, { 13615, 10, -4 }, { -24453, 10, -4 }, { -25086, 10, -4 }, { -637, 10, -3 }, { -639, 10, -4 }, { 2658, 10, -3 }, { 23385, 10, -4 }, { 7596, 10, -4 }, { 2228, 10, -3 }, { 42858, 10, -4 }, { 49872, 10, -4 }, { -28623, 10, -4 }, { -1785, 10, -3 }, { -55958, 10, -4 }, { -50032, 10, -4 }, { -4961, 10, -3 }, { -60972, 10, -4 }, { 59892, 10, -4 }, { 64711, 10, -4 }, { 75835, 10, -4 }, { -41722, 10, -4 }, { -30649, 10, -4 }, { -43272, 10, -4 } }, z { { 10872, 10, -4 }, { 8519, 10, -4 }, { -8893, 10, -4 }, { 10233, 10, -4 }, { 8607, 10, -4 }, { -2081, 10, -4 }, { -5201, 10, -4 }, { 12593, 10, -4 }, { 2997, 10, -4 }, { 2184, 10, -3 }, { 6637, 10, -4 }, { 18714, 10, -4 }, { 3083, 10, -4 }, { 13589, 10, -4 }, { 4186, 10, -4 }, { 1553, 10, -4 }, { 3602, 10, -4 }, { -1854, 10, -4 }, { -3126, 10, -4 }, { 4891, 10, -4 }, { 13818, 10, -4 }, { -14824, 10, -4 }, { -682, 10, -3 }, { 4262, 10, -4 }, { -11501, 10, -4 }, { 4717, 10, -4 }, { -7603, 10, -4 }, { -6125, 10, -4 }, { 481, 10, -4 }, { -4849, 10, -4 }, { -10623, 10, -4 }, { -23124, 10, -4 }, { -14269, 10, -4 }, { -34302, 10, -4 }, { -7562, 10, -4 }, { 3483, 10, -4 }, { 26418, 10, -4 }, { 29946, 10, -4 }, { 21982, 10, -4 }, { 27515, 10, -4 }, { 21686, 10, -4 }, { 1745, 10, -3 }, { -587, 10, -3 }, { -6727, 10, -4 }, { 5159, 10, -4 }, { -6273, 10, -4 }, { 7524, 10, -4 }, { 13667, 10, -4 }, { 12902, 10, -4 }, { 24266, 10, -4 }, { -23616, 10, -4 }, { -17486, 10, -4 }, { -15147, 10, -4 }, { -3875, 10, -4 }, { -20313, 10, -4 }, { -3654, 10, -4 }, { 8811, 10, -4 }, { -16734, 10, -4 }, { -1023, 10, -3 }, { -157, 10, -4 }, { -10174, 10, -4 }, { 14, 10, -2 }, { -7922, 10, -4 }, { 17151, 10, -4 }, { -2984, 10, -4 }, { -12936, 10, -4 }, { -20669, 10, -4 }, { -26713, 10, -4 }, { -23477, 10, -4 }, { -6815, 10, -4 }, { -16961, 10, -4 }, { -36957, 10, -4 }, { -31445, 10, -4 }, { -43241, 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 "0454F67E00000004" }, { 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 { 777622, 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 { 66155, 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 { "10411042 1 18334582373327996105", "10622 236 17555730263456550407", "10940486 97 18200323250349054099", "11049842 53 17329129288120541842", "11069576 57 17191488522446370423", "11477941 20 18338526364924604924", "11513181 2 18050847711312596062", "11763715 3 18192167077779530702", "12788726 201 18187647977409304842", "13690498 29 18340777005044859294", "13757389 114 18340495486537694341", "13761468 95 17678736722775344214", "13911987 19 18116703029030788557", "14114206 34 17968925496160405186", "14114211 68 17476076826503190760", "14415361 349 17842270647196214614", "14790565 3 18047474422155196505", "14955137 171 18117015453399097827", "15064981 113 18050280367929339110", "15297060 5 17836082274208076504", "15439362 3 17182779871169171632", "15705408 1 17905048406251238252", "15950262 2 14998237303681764157", "16628084 112 18339638932557803767", "16994733 274 14273729647455753797", "20775438 99 17693893722081117669", "21033650 10 17899164666813512078", "21796203 349 17829088529714013067", "23576562 1 18192708072076652903", "25019877 29 18124604084853533461", "255183 451 17980766261429052447", "4280585 95 18267294529503922178", "46194498 28 17111527617722807151", "6700243 42 17912684347366200558", "70251023 43 17906173210804340939", "9981440 41 17902511484922707968" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 66217, 10, -2 }, { 1063, 10, -2 }, { 896, 10, -2 }, { 197, 10, -2 }, { 2642, 10, -2 }, { 526, 10, -2 }, { -95, 10, -2 }, { -378, 10, -2 }, { -327, 10, -2 }, { -1327, 10, -2 }, { -705, 10, -2 }, { -68, 10, -2 }, { -224, 10, -2 }, { -19, 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 { 1407115, 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 { 3716, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 4, 48, 71, 39, 68, 23, 56, 24, 63, 22, 43, 36, 57, 29, 11, 58, 28, 44, 49, 10, 47, 55, 61, 32, 73, 33, 16, 31, 20, 38, 72, 64, 65, 62, 66, 7, 46, 60, 35, 5, 67, 50, 42, 37, 53, 9, 15, 26, 45, 3, 51, 41, 8, 59, 69, 54, 13, 1, 70, 34, 30, 18, 27, 21, 40, 19, 25, 14, 17, 6, 52, 12, 2 } } } } }, 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 -0.68", "10 0.21", "11 -0.16", "12 0.3", "13 -0.33", "14 0.27", "15 0.48", "18 -0.15", "2 -0.57", "21 0.28", "24 0.69", "26 -0.15", "27 0.26", "28 -0.15", "29 -0.15", "3 -0.36", "30 0.08", "31 0.3", "33 0.28", "4 -0.69", "5 -0.66", "57 0.15", "6 0.05", "61 0.15", "62 0.15", "63 0.37", "64 0.4", "7 -0.73", "8 0.16", "9 0.21" } }, { 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 { 104, 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 { "13", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 34 hydrophobe", "1 4 cation", "1 6 cation", "1 7 donor", "4 4 8 9 10 rings", "5 6 11 13 17 18 rings", "6 16 19 20 22 23 25 rings", "6 17 18 26 28 29 30 rings", "6 5 8 11 12 13 15 rings" } } }, count { heavy-atom 34, 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 } } }