PC-Compounds ::= { { id { id cid 68833377 }, 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 }, element { cl, f, 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, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 22, 23, 23, 24, 25, 25, 26, 26, 28, 28, 28, 29, 29, 30, 30, 31, 31, 33, 34, 34, 35, 35, 36, 37, 38, 38, 39, 40 }, aid2 { 32, 37, 11, 21, 21, 26, 28, 21, 55, 56, 23, 27, 59, 27, 40, 36, 40, 11, 12, 41, 42, 14, 43, 13, 44, 45, 15, 46, 47, 16, 17, 48, 49, 50, 18, 51, 19, 52, 20, 22, 20, 53, 54, 24, 30, 31, 25, 27, 36, 32, 33, 29, 57, 58, 34, 35, 32, 60, 33, 61, 62, 37, 63, 38, 64, 65, 39, 39, 66, 67, 68 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, triple, double, single, single, single, double, double, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 11, above 3, top 10, bottom 14, 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 }, conformers { { x { { 47962, 10, -4 }, { 83443, 10, -4 }, { -34593, 10, -4 }, { -43049, 10, -4 }, { 48981, 10, -4 }, { -21537, 10, -4 }, { -683, 10, -4 }, { 3851, 10, -4 }, { -12001, 10, -4 }, { -46889, 10, -4 }, { -47052, 10, -4 }, { -59539, 10, -4 }, { -58513, 10, -4 }, { -49097, 10, -4 }, { -71165, 10, -4 }, { -4035, 10, -3 }, { -59738, 10, -4 }, { -42242, 10, -4 }, { -61628, 10, -4 }, { -52882, 10, -4 }, { -33924, 10, -4 }, { -33283, 10, -4 }, { 11889, 10, -4 }, { -2575, 10, -3 }, { -16782, 10, -4 }, { 36879, 10, -4 }, { -4617, 10, -4 }, { 49473, 10, -4 }, { 63195, 10, -4 }, { 22512, 10, -4 }, { 13763, 10, -4 }, { 35007, 10, -4 }, { 26256, 10, -4 }, { 6702, 10, -3 }, { 72123, 10, -4 }, { -19982, 10, -4 }, { 79774, 10, -4 }, { 84875, 10, -4 }, { 88703, 10, -4 }, { -407, 10, -4 }, { -45642, 10, -4 }, { -38045, 10, -4 }, { -55307, 10, -4 }, { -6125, 10, -3 }, { -68228, 10, -4 }, { -49959, 10, -4 }, { -56758, 10, -4 }, { -79868, 10, -4 }, { -70218, 10, -4 }, { -73042, 10, -4 }, { -31989, 10, -4 }, { -66641, 10, -4 }, { -69912, 10, -4 }, { -5449, 10, -3 }, { -14301, 10, -4 }, { -19238, 10, -4 }, { 47098, 10, -4 }, { 4208, 10, -3 }, { -826, 10, -3 }, { 21111, 10, -4 }, { 5578, 10, -4 }, { 27572, 10, -4 }, { 60144, 10, -4 }, { 69285, 10, -4 }, { -2931, 10, -3 }, { 91829, 10, -4 }, { 98631, 10, -4 }, { 6199, 10, -4 } }, y { { 21761, 10, -4 }, { -14913, 10, -4 }, { -32972, 10, -4 }, { -54368, 10, -4 }, { -24, 10, -3 }, { -50238, 10, -4 }, { 24198, 10, -4 }, { 4742, 10, -3 }, { 62758, 10, -4 }, { -27904, 10, -4 }, { -27855, 10, -4 }, { -21876, 10, -4 }, { -2126, 10, -3 }, { -14169, 10, -4 }, { -15555, 10, -4 }, { -3762, 10, -4 }, { -11951, 10, -4 }, { 8863, 10, -4 }, { 674, 10, -4 }, { 11082, 10, -4 }, { -46526, 10, -4 }, { 19529, 10, -4 }, { 18065, 10, -4 }, { 28496, 10, -4 }, { 39172, 10, -4 }, { 5881, 10, -4 }, { 37352, 10, -4 }, { -14253, 10, -4 }, { -1785, 10, -3 }, { 22362, 10, -4 }, { 7678, 10, -4 }, { 1627, 10, -3 }, { 1585, 10, -4 }, { -14641, 10, -4 }, { -24412, 10, -4 }, { 52221, 10, -4 }, { -1799, 10, -3 }, { -27764, 10, -4 }, { -2455, 10, -3 }, { 59683, 10, -4 }, { -38206, 10, -4 }, { -22537, 10, -4 }, { -34276, 10, -4 }, { -11728, 10, -4 }, { -27905, 10, -4 }, { -15054, 10, -4 }, { -31306, 10, -4 }, { -21723, 10, -4 }, { -15212, 10, -4 }, { -5378, 10, -4 }, { -5472, 10, -4 }, { -19949, 10, -4 }, { 24, 10, -2 }, { 20867, 10, -4 }, { -43365, 10, -4 }, { -59966, 10, -4 }, { -19679, 10, -4 }, { -17187, 10, -4 }, { 18731, 10, -4 }, { 30359, 10, -4 }, { 4253, 10, -4 }, { -6425, 10, -4 }, { -9546, 10, -4 }, { -2696, 10, -3 }, { 5478, 10, -3 }, { -3287, 10, -3 }, { -27158, 10, -4 }, { 67955, 10, -4 } }, z { { -8774, 10, -4 }, { -25889, 10, -4 }, { -8196, 10, -4 }, { -7359, 10, -4 }, { 11686, 10, -4 }, { -14346, 10, -4 }, { 6838, 10, -4 }, { 6318, 10, -4 }, { -3386, 10, -4 }, { 11938, 10, -4 }, { -3427, 10, -4 }, { 18105, 10, -4 }, { 33348, 10, -4 }, { -9496, 10, -4 }, { 39555, 10, -4 }, { -6375, 10, -4 }, { -18239, 10, -4 }, { -11996, 10, -4 }, { -23863, 10, -4 }, { -2074, 10, -3 }, { -9734, 10, -4 }, { -881, 10, -3 }, { 7997, 10, -4 }, { -613, 10, -3 }, { -2936, 10, -4 }, { 10325, 10, -4 }, { 3319, 10, -4 }, { 9089, 10, -4 }, { 4196, 10, -4 }, { 42, 10, -4 }, { 17119, 10, -4 }, { 1207, 10, -4 }, { 18281, 10, -4 }, { -8828, 10, -4 }, { 12672, 10, -4 }, { -6087, 10, -4 }, { -13379, 10, -4 }, { 8121, 10, -4 }, { -4903, 10, -4 }, { 2737, 10, -4 }, { 15514, 10, -4 }, { 15611, 10, -4 }, { -6786, 10, -4 }, { 1435, 10, -3 }, { 15199, 10, -4 }, { 3626, 10, -3 }, { 37369, 10, -4 }, { 37095, 10, -4 }, { 50454, 10, -4 }, { 35987, 10, -4 }, { 371, 10, -4 }, { -20778, 10, -4 }, { -30671, 10, -4 }, { -25204, 10, -4 }, { -16166, 10, -4 }, { -16075, 10, -4 }, { 18317, 10, -4 }, { 151, 10, -3 }, { 10844, 10, -4 }, { -7195, 10, -4 }, { 234, 10, -2 }, { 25504, 10, -4 }, { -15524, 10, -4 }, { 22848, 10, -4 }, { -11027, 10, -4 }, { 14719, 10, -4 }, { -8448, 10, -4 }, { 5025, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "041A506100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1084217, 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 { 55957, 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 { "10677351 27 18187087273465595297", "11227688 84 18260557735371044017", "117089 54 18413103970071076631", "12633046 712 18192411181813276221", "13782708 43 17845925261323967040", "15131766 46 11026337405501900607", "15392192 29 18341334409862899781", "16067689 391 18337666421434119923", "19301676 85 18267002021099438327", "21133410 32 16371305393018702409", "32027 91 18269544108893452757", "42767 24 18130779024112709030", "437795 150 18114186302327390698", "44880168 125 18200866387766467415", "4756326 101 13829303672065249371", "49967989 163 18335975368524411460" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 78025, 10, -2 }, { 2411, 10, -2 }, { 869, 10, -2 }, { 254, 10, -2 }, { 4333, 10, -2 }, { 792, 10, -2 }, { 167, 10, -2 }, { -3313, 10, -2 }, { -191, 10, -2 }, { -758, 10, -2 }, { -104, 10, -2 }, { -509, 10, -2 }, { -228, 10, -2 }, { 258, 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 { 1663987, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4311, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 131, 39, 111, 80, 65, 102, 170, 147, 91, 118, 29, 79, 82, 25, 158, 109, 122, 71, 139, 121, 53, 105, 173, 89, 169, 99, 14, 152, 57, 51, 163, 138, 63, 141, 148, 165, 61, 108, 127, 128, 150, 97, 88, 117, 67, 174, 64, 172, 47, 98, 42, 62, 160, 100, 114, 5, 23, 41, 157, 134, 55, 124, 52, 103, 81, 171, 15, 145, 168, 95, 2, 96, 156, 74, 9, 70, 151, 4, 143, 149, 22, 94, 83, 7, 73, 20, 56, 59, 35, 116, 92, 28, 167, 85, 119, 24, 164, 33, 66, 68, 146, 21, 11, 136, 120, 37, 43, 10, 26, 48, 84, 44, 142, 106, 125, 3, 175, 34, 86, 17, 129, 50, 27, 54, 12, 154, 159, 162, 19, 32, 38, 107, 153, 31, 45, 137, 49, 8, 46, 104, 161, 144, 135, 101, 78, 18, 75, 13, 133, 90, 40, 166, 30, 69, 155, 87, 113, 130, 76, 58, 123, 16, 36, 126, 132, 72, 60, 93, 6, 112, 115, 77, 140, 110 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "52", "1 -0.18", "11 0.42", "14 -0.14", "16 -0.15", "17 -0.15", "18 0.07", "19 -0.15", "2 -0.19", "20 -0.15", "21 0.78", "22 -0.07", "23 0.1", "24 -0.07", "25 0.07", "26 0.08", "27 0.41", "28 0.42", "29 -0.14", "3 -0.43", "30 -0.15", "31 -0.15", "32 0.18", "33 -0.15", "34 -0.15", "35 -0.15", "36 0.16", "37 0.19", "38 -0.15", "39 -0.15", "4 -0.57", "40 0.47", "5 -0.36", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.37", "56 0.37", "59 0.4", "6 -0.8", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "64 0.15", "65 0.15", "66 0.15", "67 0.15", "68 0.15", "7 -0.6", "8 -0.62", "9 -0.62" } }, { 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 { 11, 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 { "11", "1 15 hydrophobe", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 donor", "3 7 8 27 cation", "3 8 9 40 cation", "6 14 16 17 18 19 20 rings", "6 23 26 30 31 32 33 rings", "6 29 34 35 37 38 39 rings", "6 8 9 25 27 36 40 rings" } } }, count { heavy-atom 40, 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 6 } } }