PC-Compounds ::= { { id { id cid 75300605 }, 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 }, element { o, 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, 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, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 15, 15, 17, 18, 18, 19, 20, 20, 21, 21, 22, 23, 23, 24, 25, 25, 26, 26, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 33, 34, 34, 34 }, aid2 { 14, 52, 14, 16, 24, 34, 11, 16, 45, 17, 18, 19, 15, 17, 22, 27, 10, 11, 35, 36, 12, 13, 37, 14, 38, 39, 40, 41, 42, 43, 44, 16, 19, 21, 20, 23, 46, 22, 25, 24, 26, 28, 27, 47, 30, 29, 48, 31, 49, 50, 32, 51, 32, 53, 33, 54, 33, 55, 56, 57, 58, 59, 60 }, order { single, single, double, double, 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, double, single, single, double, single, single, double, single, double, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 5, top 9, bottom 14, below 38, 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 }, conformers { { x { { -50995, 10, -4 }, { -68418, 10, -4 }, { -23464, 10, -4 }, { 1513, 10, -4 }, { -33504, 10, -4 }, { 12225, 10, -4 }, { -7499, 10, -4 }, { 5362, 10, -3 }, { -5198, 10, -3 }, { -49451, 10, -4 }, { -47124, 10, -4 }, { -5406, 10, -3 }, { -56471, 10, -4 }, { -56661, 10, -4 }, { -9229, 10, -4 }, { -22645, 10, -4 }, { 5531, 10, -4 }, { 26034, 10, -4 }, { 2866, 10, -4 }, { 32758, 10, -4 }, { 12137, 10, -4 }, { 46745, 10, -4 }, { 33091, 10, -4 }, { 9935, 10, -4 }, { 25902, 10, -4 }, { 20813, 10, -4 }, { 46753, 10, -4 }, { 5342, 10, -3 }, { 3283, 10, -3 }, { 16408, 10, -4 }, { 27287, 10, -4 }, { 46606, 10, -4 }, { 25086, 10, -4 }, { -6, 10, -3 }, { -62689, 10, -4 }, { -46938, 10, -4 }, { -38676, 10, -4 }, { -47284, 10, -4 }, { -51742, 10, -4 }, { -49034, 10, -4 }, { -6486, 10, -3 }, { -56158, 10, -4 }, { -51487, 10, -4 }, { -66996, 10, -4 }, { -31826, 10, -4 }, { 5423, 10, -4 }, { 28275, 10, -4 }, { 15214, 10, -4 }, { 22576, 10, -4 }, { 52788, 10, -4 }, { 64213, 10, -4 }, { -57416, 10, -4 }, { 27515, 10, -4 }, { 15218, 10, -4 }, { 34018, 10, -4 }, { 52094, 10, -4 }, { 30129, 10, -4 }, { -7084, 10, -4 }, { 9333, 10, -4 }, { -4569, 10, -4 } }, y { { 15028, 10, -4 }, { 1116, 10, -4 }, { -22711, 10, -4 }, { 3394, 10, -3 }, { -4507, 10, -4 }, { -318, 10, -3 }, { 5545, 10, -4 }, { -7033, 10, -4 }, { -17976, 10, -4 }, { -13434, 10, -4 }, { -8768, 10, -4 }, { -23515, 10, -4 }, { -14, 10, -4 }, { 2743, 10, -4 }, { -6312, 10, -4 }, { -11953, 10, -4 }, { 7137, 10, -4 }, { -4779, 10, -4 }, { -11909, 10, -4 }, { -15812, 10, -4 }, { 18395, 10, -4 }, { -16549, 10, -4 }, { 5042, 10, -4 }, { 31403, 10, -4 }, { -25926, 10, -4 }, { 16102, 10, -4 }, { 3453, 10, -4 }, { -27512, 10, -4 }, { -36778, 10, -4 }, { 42119, 10, -4 }, { 26818, 10, -4 }, { -37569, 10, -4 }, { 39826, 10, -4 }, { 47572, 10, -4 }, { -2003, 10, -3 }, { -27664, 10, -4 }, { -11972, 10, -4 }, { -14623, 10, -4 }, { -20011, 10, -4 }, { -33135, 10, -4 }, { -25222, 10, -4 }, { 2642, 10, -4 }, { 8133, 10, -4 }, { -347, 10, -4 }, { 4223, 10, -4 }, { -20957, 10, -4 }, { 13653, 10, -4 }, { -25638, 10, -4 }, { 6071, 10, -4 }, { 1079, 10, -3 }, { -28364, 10, -4 }, { 22148, 10, -4 }, { -44538, 10, -4 }, { 52489, 10, -4 }, { 25036, 10, -4 }, { -45991, 10, -4 }, { 48162, 10, -4 }, { 4773, 10, -3 }, { 51853, 10, -4 }, { 53557, 10, -4 } }, z { { -9934, 10, -4 }, { -13696, 10, -4 }, { -16211, 10, -4 }, { -8684, 10, -4 }, { -5926, 10, -4 }, { -5965, 10, -4 }, { -671, 10, -4 }, { -9964, 10, -4 }, { 3461, 10, -4 }, { 18016, 10, -4 }, { -7835, 10, -4 }, { 28518, 10, -4 }, { 20408, 10, -4 }, { -1061, 10, -3 }, { -7364, 10, -4 }, { -10343, 10, -4 }, { 7, 10, -4 }, { -7115, 10, -4 }, { -10752, 10, -4 }, { -1689, 10, -4 }, { 6265, 10, -4 }, { -337, 10, -3 }, { -13914, 10, -4 }, { 1738, 10, -4 }, { 525, 10, -3 }, { 16944, 10, -4 }, { -1505, 10, -3 }, { 2022, 10, -4 }, { 10541, 10, -4 }, { 789, 10, -3 }, { 23095, 10, -4 }, { 8923, 10, -4 }, { 18569, 10, -4 }, { -12552, 10, -4 }, { 2159, 10, -4 }, { 2233, 10, -4 }, { 19471, 10, -4 }, { -17133, 10, -4 }, { 38631, 10, -4 }, { 27072, 10, -4 }, { 27889, 10, -4 }, { 31038, 10, -4 }, { 15109, 10, -4 }, { 17401, 10, -4 }, { -1001, 10, -4 }, { -16115, 10, -4 }, { -18427, 10, -4 }, { 7097, 10, -4 }, { 20755, 10, -4 }, { -20294, 10, -4 }, { 895, 10, -4 }, { -12004, 10, -4 }, { 15966, 10, -4 }, { 4954, 10, -4 }, { 3143, 10, -3 }, { 13034, 10, -4 }, { 23372, 10, -4 }, { -20953, 10, -4 }, { -16218, 10, -4 }, { -4563, 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 "047CFEFD00000002" }, { 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 { 1143392, 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 { 66064, 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 { "10673678 19 17606139496161653212", "11421498 54 18334585603444290434", "11456790 92 18338242536516793065", "12166972 35 18060409227926363715", "12788726 201 18267590096432101518", "13009979 54 18123466078272957930", "13583140 156 18335704975032848911", "13590594 115 18272097062749401489", "14068700 675 17917418784248039961", "14739800 52 16342568646992697601", "14950920 106 18198084623801771571", "19319366 153 18335424612553031550", "20642791 105 17904748995780794228", "21033648 29 18261105335954666045", "22182313 1 18266434625026872181", "23559900 14 17967532394048723423", "244849 19 18188772867930352019", "3411729 13 17630869690281966456", "376196 1 16911147103996454848", "394071 54 17917426557990919050", "4058900 60 17908981355291723296", "4073 2 17385452011587607403", "42626532 9 18041006124608822537", "4409770 3 17833823872359406300", "5895379 119 15050360910721545985", "6086070 43 18200580441902245031", "70251023 43 18129119840050805990", "79837 15 17117195093161593704", "9841814 1 18202005438751900126" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 6563, 10, -1 }, { 1389, 10, -2 }, { 55, 10, -1 }, { 207, 10, -2 }, { 1977, 10, -2 }, { 494, 10, -2 }, { -111, 10, -2 }, { -1078, 10, -2 }, { -107, 10, -2 }, { -66, 10, -1 }, { -199, 10, -2 }, { 172, 10, -2 }, { 33, 10, -2 }, { 182, 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 { 1432325, 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 { 3568, 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 { 2, 109, 93, 102, 17, 68, 89, 97, 130, 69, 133, 124, 58, 145, 15, 9, 20, 18, 70, 78, 127, 131, 137, 34, 94, 5, 112, 114, 96, 86, 118, 11, 13, 129, 134, 44, 40, 71, 136, 103, 73, 110, 106, 67, 99, 100, 80, 10, 125, 7, 35, 138, 116, 82, 79, 139, 123, 21, 16, 32, 72, 63, 90, 92, 76, 48, 119, 104, 39, 14, 30, 54, 22, 108, 105, 126, 8, 59, 45, 142, 85, 84, 12, 53, 88, 51, 135, 146, 37, 87, 23, 27, 56, 4, 36, 29, 107, 19, 46, 64, 24, 50, 77, 128, 47, 144, 43, 111, 83, 74, 28, 26, 113, 57, 6, 121, 60, 31, 62, 140, 65, 1, 132, 38, 61, 95, 3, 52, 55, 49, 81, 75, 41, 91, 117, 66, 141, 143, 98, 42, 101, 120, 25, 115, 122, 33 } } } } }, 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 { "42", "1 -0.65", "11 0.36", "14 0.66", "15 0.14", "16 0.72", "17 0.13", "18 -0.02", "19 -0.3", "2 -0.57", "21 0.05", "22 0.31", "23 -0.15", "24 0.08", "25 -0.15", "26 -0.15", "27 0.16", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 0.28", "4 -0.36", "45 0.37", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.73", "50 0.15", "51 0.15", "52 0.5", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "6 0.33", "7 -0.57", "8 -0.62" } }, { 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 { 9, 10, 0 } }, { 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 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 8 acceptor", "3 1 2 14 anion", "3 10 12 13 hydrophobe", "3 6 7 17 cation", "5 6 7 15 17 19 rings", "6 20 22 25 28 29 32 rings", "6 21 24 26 30 31 33 rings", "6 8 18 20 22 23 27 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 } } }