PC-Compounds ::= { { id { id cid 52109697 }, 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 }, element { o, n, 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, 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, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 19, 19, 20, 20, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 29, 29, 30, 31, 31, 31 }, aid2 { 23, 31, 7, 8, 17, 13, 14, 18, 15, 16, 20, 17, 18, 18, 21, 9, 32, 33, 10, 34, 35, 11, 36, 37, 12, 38, 39, 12, 40, 41, 42, 43, 15, 44, 45, 16, 46, 47, 48, 49, 50, 51, 19, 21, 22, 23, 24, 25, 26, 52, 28, 29, 53, 27, 54, 27, 55, 57, 30, 56, 30, 58, 59, 60, 61, 62 }, order { single, single, single, single, single, single, single, single, single, single, single, double, 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, single, single, single, single, single, single, single, double, single, double, double, single, single, double, single, single, single, single, double, single, single, single, single, double, 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, 55, 56, 57, 58, 59, 60, 61, 62 }, conformers { { x { { -52835, 10, -4 }, { 37164, 10, -4 }, { -7107, 10, -4 }, { -3516, 10, -3 }, { 14926, 10, -4 }, { 9668, 10, -4 }, { 41161, 10, -4 }, { 4248, 10, -3 }, { 55908, 10, -4 }, { 44449, 10, -4 }, { 58646, 10, -4 }, { 57806, 10, -4 }, { -17186, 10, -4 }, { -11719, 10, -4 }, { -30464, 10, -4 }, { -25166, 10, -4 }, { 27945, 10, -4 }, { 6466, 10, -4 }, { 32569, 10, -4 }, { -48732, 10, -4 }, { 22753, 10, -4 }, { 46224, 10, -4 }, { -57414, 10, -4 }, { -53622, 10, -4 }, { 26998, 10, -4 }, { 50183, 10, -4 }, { 40558, 10, -4 }, { -70987, 10, -4 }, { -67197, 10, -4 }, { -75879, 10, -4 }, { -62436, 10, -4 }, { 34678, 10, -4 }, { 39462, 10, -4 }, { 51817, 10, -4 }, { 35399, 10, -4 }, { 58846, 10, -4 }, { 62293, 10, -4 }, { 44328, 10, -4 }, { 36123, 10, -4 }, { 51757, 10, -4 }, { 68734, 10, -4 }, { 65962, 10, -4 }, { 59515, 10, -4 }, { -18581, 10, -4 }, { -1407, 10, -3 }, { -4631, 10, -4 }, { -12616, 10, -4 }, { -37601, 10, -4 }, { -28979, 10, -4 }, { -28311, 10, -4 }, { -23953, 10, -4 }, { 53986, 10, -4 }, { -47179, 10, -4 }, { 19662, 10, -4 }, { 60719, 10, -4 }, { -78328, 10, -4 }, { 43564, 10, -4 }, { -71016, 10, -4 }, { -86448, 10, -4 }, { -69968, 10, -4 }, { -66899, 10, -4 }, { -5706, 10, -3 } }, y { { -7884, 10, -4 }, { 10119, 10, -4 }, { -4076, 10, -4 }, { 2321, 10, -4 }, { 3129, 10, -4 }, { -20204, 10, -4 }, { 13934, 10, -4 }, { 16833, 10, -4 }, { 1778, 10, -3 }, { 3188, 10, -3 }, { 32365, 10, -4 }, { 35486, 10, -4 }, { -14545, 10, -4 }, { 9741, 10, -4 }, { -10437, 10, -4 }, { 1173, 10, -3 }, { -295, 10, -4 }, { -7172, 10, -4 }, { -13364, 10, -4 }, { 5416, 10, -4 }, { -23275, 10, -4 }, { -16691, 10, -4 }, { 271, 10, -4 }, { 13745, 10, -4 }, { -36477, 10, -4 }, { -29965, 10, -4 }, { -39866, 10, -4 }, { 3454, 10, -4 }, { 16928, 10, -4 }, { 11784, 10, -4 }, { -12667, 10, -4 }, { 2202, 10, -3 }, { 5445, 10, -4 }, { 12021, 10, -4 }, { 15486, 10, -4 }, { 16393, 10, -4 }, { 11125, 10, -4 }, { 36471, 10, -4 }, { 36326, 10, -4 }, { 38871, 10, -4 }, { 34946, 10, -4 }, { 30414, 10, -4 }, { 46242, 10, -4 }, { -16476, 10, -4 }, { -2395, 10, -3 }, { 1682, 10, -3 }, { 12193, 10, -4 }, { -18514, 10, -4 }, { -9567, 10, -4 }, { 22101, 10, -4 }, { 10278, 10, -4 }, { -9207, 10, -4 }, { 17796, 10, -4 }, { -44414, 10, -4 }, { -32576, 10, -4 }, { -158, 10, -4 }, { -50253, 10, -4 }, { 23382, 10, -4 }, { 14263, 10, -4 }, { -19013, 10, -4 }, { -4479, 10, -4 }, { -18985, 10, -4 } }, z { { -16038, 10, -4 }, { -1337, 10, -4 }, { 2537, 10, -4 }, { 319, 10, -3 }, { 608, 10, -4 }, { 354, 10, -3 }, { -14897, 10, -4 }, { 10541, 10, -4 }, { -16076, 10, -4 }, { 8702, 10, -4 }, { -12577, 10, -4 }, { 2292, 10, -4 }, { 4213, 10, -4 }, { 1197, 10, -4 }, { -221, 10, -3 }, { 8246, 10, -4 }, { 328, 10, -4 }, { 2218, 10, -4 }, { 158, 10, -3 }, { 3505, 10, -4 }, { 3216, 10, -4 }, { 1257, 10, -4 }, { -6122, 10, -4 }, { 13569, 10, -4 }, { 4503, 10, -4 }, { 2566, 10, -4 }, { 4191, 10, -4 }, { -5688, 10, -4 }, { 14004, 10, -4 }, { 4376, 10, -4 }, { -25433, 10, -4 }, { -1848, 10, -3 }, { -21655, 10, -4 }, { 13679, 10, -4 }, { 18829, 10, -4 }, { -26561, 10, -4 }, { -10159, 10, -4 }, { 18672, 10, -4 }, { 3123, 10, -4 }, { -18107, 10, -4 }, { -16031, 10, -4 }, { 7592, 10, -4 }, { 3612, 10, -4 }, { 14921, 10, -4 }, { -486, 10, -4 }, { 5656, 10, -4 }, { -9458, 10, -4 }, { -172, 10, -4 }, { -13044, 10, -4 }, { 6545, 10, -4 }, { 19054, 10, -4 }, { 19, 10, -4 }, { 21322, 10, -4 }, { 5786, 10, -4 }, { 2325, 10, -4 }, { -12806, 10, -4 }, { 5222, 10, -4 }, { 2186, 10, -3 }, { 4731, 10, -4 }, { -20642, 10, -4 }, { -31179, 10, -4 }, { -32582, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "031B218100000004" }, { 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 { 1400885, 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 { 40631, 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 { "10 15 16226048933232129581", "10050765 1 18410014372541548387", "10165383 225 18260840323867598524", "10411042 1 17904482905815755610", "10462674 125 9651013465612892781", "10554248 39 18129090140098337733", "10595046 47 18271802441526033123", "10721379 63 18341060614619984782", "11135926 11 18335982051324264540", "11297750 10 17605825925205464710", "11443803 9 17560232648504168836", "12166972 35 18199466559008305490", "12236239 1 18271524218071771587", "12616971 3 18270678663222583215", "12788726 201 17560814177779244665", "13248334 5 18410012101489986986", "13533116 47 18410576149878284968", "13540713 4 17969524725903270290", "13878862 14 18262223456995377340", "14118638 360 18339357582751543799", "14415360 78 17978781634715193588", "14528608 73 18272933851301267373", "15081414 286 18040720268243302005", "15082195 135 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1314365, 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 { 3279, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 4, 142, 32, 130, 55, 28, 92, 37, 97, 148, 103, 35, 107, 11, 140, 3, 43, 106, 90, 104, 65, 117, 124, 22, 59, 14, 123, 60, 48, 75, 69, 33, 121, 151, 72, 139, 5, 141, 76, 110, 6, 41, 24, 144, 149, 25, 122, 150, 67, 54, 45, 50, 66, 70, 46, 120, 125, 9, 62, 101, 113, 47, 153, 91, 143, 49, 99, 94, 114, 84, 58, 16, 138, 108, 96, 64, 115, 34, 136, 53, 42, 44, 135, 131, 74, 81, 102, 112, 134, 36, 147, 10, 132, 57, 18, 73, 127, 68, 17, 31, 146, 105, 39, 71, 119, 29, 63, 116, 87, 93, 56, 51, 85, 78, 95, 26, 15, 128, 52, 111, 98, 129, 2, 154, 100, 88, 86, 137, 12, 61, 77, 89, 83, 133, 27, 80, 13, 23, 79, 126, 30, 7, 21, 152, 40, 38, 109, 1, 118, 82, 20, 19, 145, 8 } } } } }, 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 { "34", "1 -0.36", "13 0.37", "14 0.37", "15 0.37", "16 0.37", "17 0.41", "18 0.72", "2 -0.84", "20 0.1", "21 0.31", "22 -0.15", "23 0.08", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.84", "30 -0.15", "31 0.28", "4 -0.84", "5 -0.62", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.62", "7 0.37", "8 0.37" } }, { 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 { 66, 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 { "8", "1 1 acceptor", "1 4 cation", "4 3 5 6 18 cation", "6 19 21 22 25 26 27 rings", "6 20 23 24 28 29 30 rings", "6 3 4 13 14 15 16 rings", "6 5 6 17 18 19 21 rings", "7 2 7 8 9 10 11 12 rings" } } }, count { heavy-atom 31, 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 1 } } }