PC-Compounds ::= { { id { id cid 50913996 }, 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 }, element { cl, f, f, f, 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, 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, 2, 3, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 23, 23, 23, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 29, 29, 31, 31, 32, 32, 33 }, aid2 { 28, 30, 30, 30, 21, 22, 11, 12, 17, 15, 18, 46, 16, 21, 24, 22, 23, 53, 13, 15, 34, 16, 19, 20, 14, 35, 36, 18, 22, 37, 38, 39, 40, 41, 21, 42, 43, 44, 45, 47, 48, 49, 50, 51, 52, 25, 26, 27, 28, 29, 30, 54, 55, 56, 57, 58, 59, 60, 61, 31, 32, 62, 33, 63, 33, 64, 65 }, order { single, single, single, single, 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, 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, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 11, above 7, top 15, bottom 13, below 34, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 13, top 18, bottom 22, below 37, 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 }, conformers { { x { { -29041, 10, -4 }, { 34987, 10, -4 }, { 27218, 10, -4 }, { 40406, 10, -4 }, { -25273, 10, -4 }, { 41171, 10, -4 }, { -10356, 10, -4 }, { 15785, 10, -4 }, { -35642, 10, -4 }, { 43825, 10, -4 }, { 2485, 10, -4 }, { -20948, 10, -4 }, { 13867, 10, -4 }, { 27273, 10, -4 }, { 2817, 10, -4 }, { -35143, 10, -4 }, { -14782, 10, -4 }, { 26714, 10, -4 }, { -20146, 10, -4 }, { -1945, 10, -3 }, { -25594, 10, -4 }, { 38037, 10, -4 }, { 54604, 10, -4 }, { -46749, 10, -4 }, { 50189, 10, -4 }, { 58869, 10, -4 }, { 66549, 10, -4 }, { -44845, 10, -4 }, { -59657, 10, -4 }, { 38094, 10, -4 }, { -55848, 10, -4 }, { -7066, 10, -3 }, { -68757, 10, -4 }, { 4385, 10, -4 }, { 12385, 10, -4 }, { 14107, 10, -4 }, { 29569, 10, -4 }, { -4712, 10, -4 }, { 1367, 10, -4 }, { -42582, 10, -4 }, { -38125, 10, -4 }, { -19005, 10, -4 }, { -6851, 10, -4 }, { 25584, 10, -4 }, { 36176, 10, -4 }, { 15702, 10, -4 }, { -27997, 10, -4 }, { -22124, 10, -4 }, { -10764, 10, -4 }, { -20291, 10, -4 }, { -27211, 10, -4 }, { -9758, 10, -4 }, { 40265, 10, -4 }, { 48222, 10, -4 }, { 58579, 10, -4 }, { 66577, 10, -4 }, { 62931, 10, -4 }, { 50419, 10, -4 }, { 69273, 10, -4 }, { 7535, 10, -3 }, { 64638, 10, -4 }, { -61329, 10, -4 }, { -54538, 10, -4 }, { -8071, 10, -3 }, { -77325, 10, -4 } }, y { { -259, 10, -2 }, { -36387, 10, -4 }, { -19576, 10, -4 }, { -34182, 10, -4 }, { -6407, 10, -4 }, { 7496, 10, -4 }, { 13377, 10, -4 }, { 39071, 10, -4 }, { 3448, 10, -4 }, { 1617, 10, -4 }, { 20219, 10, -4 }, { 18046, 10, -4 }, { 10471, 10, -4 }, { 17846, 10, -4 }, { 32281, 10, -4 }, { 15507, 10, -4 }, { 1257, 10, -3 }, { 30064, 10, -4 }, { 33014, 10, -4 }, { 9711, 10, -4 }, { 1945, 10, -4 }, { 8487, 10, -4 }, { -7858, 10, -4 }, { -5599, 10, -4 }, { -19201, 10, -4 }, { -13166, 10, -4 }, { -506, 10, -4 }, { -19189, 10, -4 }, { -52, 10, -3 }, { -27322, 10, -4 }, { -27702, 10, -4 }, { -9032, 10, -4 }, { -22623, 10, -4 }, { 23462, 10, -4 }, { 5519, 10, -4 }, { 2442, 10, -4 }, { 2134, 10, -3 }, { 39781, 10, -4 }, { 29602, 10, -4 }, { 14815, 10, -4 }, { 23807, 10, -4 }, { 21919, 10, -4 }, { 9205, 10, -4 }, { 27102, 10, -4 }, { 35567, 10, -4 }, { 47027, 10, -4 }, { 35393, 10, -4 }, { 39472, 10, -4 }, { 35987, 10, -4 }, { -1027, 10, -4 }, { 12286, 10, -4 }, { 11435, 10, -4 }, { 3148, 10, -4 }, { -15354, 10, -4 }, { -26188, 10, -4 }, { -20893, 10, -4 }, { -511, 10, -3 }, { -17414, 10, -4 }, { 8373, 10, -4 }, { -7035, 10, -4 }, { 2792, 10, -4 }, { 1003, 10, -3 }, { -38317, 10, -4 }, { -5081, 10, -4 }, { -29249, 10, -4 } }, z { { -3049, 10, -4 }, { 10357, 10, -4 }, { -1092, 10, -4 }, { -10584, 10, -4 }, { 21187, 10, -4 }, { 16197, 10, -4 }, { -2524, 10, -4 }, { 5324, 10, -4 }, { 244, 10, -3 }, { -6172, 10, -4 }, { -3596, 10, -4 }, { -1176, 10, -3 }, { -378, 10, -4 }, { -206, 10, -4 }, { 5869, 10, -4 }, { -5847, 10, -4 }, { 11344, 10, -4 }, { 901, 10, -3 }, { -15464, 10, -4 }, { -24672, 10, -4 }, { 12159, 10, -4 }, { 4363, 10, -4 }, { -4461, 10, -4 }, { 1356, 10, -4 }, { 5101, 10, -4 }, { -18206, 10, -4 }, { 1865, 10, -4 }, { -1139, 10, -4 }, { 2828, 10, -4 }, { 796, 10, -4 }, { -2161, 10, -4 }, { 1805, 10, -4 }, { -69, 10, -3 }, { -13898, 10, -4 }, { 93, 10, -2 }, { -7864, 10, -4 }, { -10369, 10, -4 }, { 3509, 10, -4 }, { 16392, 10, -4 }, { -13881, 10, -4 }, { 699, 10, -4 }, { 15236, 10, -4 }, { 18114, 10, -4 }, { 1952, 10, -3 }, { 8348, 10, -4 }, { 11703, 10, -4 }, { -22769, 10, -4 }, { -686, 10, -3 }, { -20218, 10, -4 }, { -22648, 10, -4 }, { -31972, 10, -4 }, { -29493, 10, -4 }, { -15565, 10, -4 }, { 15166, 10, -4 }, { 6313, 10, -4 }, { -17277, 10, -4 }, { -24441, 10, -4 }, { -23727, 10, -4 }, { -3966, 10, -4 }, { 2247, 10, -4 }, { 12121, 10, -4 }, { 4842, 10, -4 }, { -4104, 10, -4 }, { 2966, 10, -4 }, { -1483, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "0308E2CC00000001" }, { 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 { 1060656, 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 { 5582, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10580692 12 18412265035122148089", "11135609 12 18341887537273418988", "117089 54 17772206214901435614", "12107183 9 18271539589728641369", "12422481 6 17989208191816492527", "12596602 18 17489874830174348906", "13402501 40 18408041818631754090", "13533116 47 18201159974318584481", "1361 2 18338796831240798242", "13690498 29 18187363203386390869", "13782708 43 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18113892745718374946", "46194498 28 17894911871242554300", "463206 1 18336550515931733058", "508706 21 17822017479729950730", "5309563 4 18341334418394578208", "59755656 215 18334576853942079602", "6697151 62 17987497300232284581", "7970288 3 18341050722893505638", "86090 222 18260827145968885746", "8863177 126 18411697707589288516", "9831232 110 18335700559468326039" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 62751, 10, -2 }, { 1681, 10, -2 }, { 446, 10, -2 }, { 143, 10, -2 }, { 296, 10, -2 }, { 0, 10, 0 }, { -36, 10, -2 }, { 1468, 10, -2 }, { -49, 10, -2 }, { -199, 10, -2 }, { -2, 10, -1 }, { -22, 10, -2 }, { -37, 10, -2 }, { 142, 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 { 1309284, 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 { 359, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 170, 186, 87, 58, 181, 208, 45, 171, 76, 51, 141, 54, 153, 209, 102, 165, 179, 180, 68, 195, 142, 32, 182, 189, 72, 36, 164, 185, 206, 119, 168, 207, 197, 118, 138, 166, 104, 158, 47, 151, 126, 143, 156, 109, 161, 163, 26, 149, 183, 105, 199, 152, 100, 167, 190, 155, 162, 85, 134, 194, 123, 160, 159, 19, 201, 178, 187, 184, 73, 15, 97, 61, 81, 44, 55, 200, 135, 198, 113, 89, 96, 17, 172, 27, 173, 37, 192, 50, 98, 66, 69, 46, 71, 176, 42, 148, 117, 124, 128, 7, 28, 115, 88, 111, 48, 59, 177, 125, 31, 78, 14, 30, 116, 144, 34, 147, 108, 90, 106, 132, 120, 191, 41, 33, 137, 146, 203, 18, 62, 53, 80, 79, 38, 91, 157, 150, 39, 101, 205, 154, 83, 193, 16, 103, 25, 86, 10, 136, 174, 204, 57, 202, 84, 129, 8, 133, 35, 82, 121, 67, 49, 110, 139, 175, 3, 56, 12, 74, 196, 70, 43, 77, 93, 122, 20, 99, 24, 145, 169, 94, 11, 130, 13, 107, 188, 64, 140, 95, 65, 114, 75, 60, 22, 9, 127, 40, 5, 6, 21, 92, 2, 112, 23, 63, 131, 52, 29, 4 } } } } }, 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 { "33", "1 -0.18", "10 -0.73", "11 0.27", "12 0.27", "14 0.06", "15 0.27", "16 0.3", "17 0.33", "18 0.27", "2 -0.34", "21 0.57", "22 0.57", "23 0.3", "24 0.12", "28 0.18", "29 -0.15", "3 -0.34", "30 1.02", "31 -0.15", "32 -0.15", "33 -0.15", "4 -0.34", "46 0.36", "5 -0.57", "53 0.37", "6 -0.57", "62 0.15", "63 0.15", "64 0.15", "65 0.15", "7 -0.81", "8 -0.9", "9 -0.48" } }, { 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 { "11", "1 10 donor", "1 5 acceptor", "1 6 acceptor", "1 7 cation", "1 8 cation", "1 8 donor", "3 12 19 20 hydrophobe", "3 23 26 27 hydrophobe", "6 24 28 29 31 32 33 rings", "6 7 9 12 16 17 21 rings", "6 8 11 13 14 15 18 rings" } } }, count { heavy-atom 33, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }