PC-Compound ::= { id { id cid 4490311 }, 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 }, element { br, o, o, o, o, o, 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, c, 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, 2, 3, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 9, 10, 11, 11, 12, 13, 13, 14, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 26, 27, 27, 28, 28, 29, 29, 30, 31, 31, 32, 32, 32, 34, 34, 35, 35, 36, 36, 37, 37 }, aid2 { 38, 9, 10, 12, 17, 15, 19, 15, 33, 8, 9, 11, 10, 15, 13, 16, 12, 39, 14, 14, 40, 41, 42, 43, 44, 18, 45, 46, 23, 24, 20, 21, 25, 47, 26, 48, 25, 26, 29, 27, 49, 28, 50, 51, 52, 30, 53, 30, 54, 31, 55, 56, 33, 57, 33, 34, 35, 36, 58, 37, 59, 38, 60, 38, 61 }, order { single, single, single, single, single, single, single, double, double, single, double, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { planar { left 29, ltop 22, lbottom 55, right 31, rtop 33, rbottom 57, parity any, type planar } }, 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 }, conformers { { x { { 109851, 10, -4 }, { -44969, 10, -4 }, { -57661, 10, -4 }, { -12552, 10, -4 }, { -4629, 10, -4 }, { 65587, 10, -4 }, { -39032, 10, -4 }, { -27551, 10, -4 }, { -49468, 10, -4 }, { -3169, 10, -3 }, { -41755, 10, -4 }, { -54856, 10, -4 }, { -62584, 10, -4 }, { -65067, 10, -4 }, { -14147, 10, -4 }, { -24779, 10, -4 }, { -46837, 10, -4 }, { -5194, 10, -3 }, { 437, 10, -4 }, { 9046, 10, -4 }, { 4089, 10, -4 }, { 26004, 10, -4 }, { -51965, 10, -4 }, { -56594, 10, -4 }, { 22005, 10, -4 }, { 17046, 10, -4 }, { -56705, 10, -4 }, { -61335, 10, -4 }, { 39512, 10, -4 }, { -61389, 10, -4 }, { 50048, 10, -4 }, { 74701, 10, -4 }, { 63495, 10, -4 }, { 72024, 10, -4 }, { 8749, 10, -3 }, { 82566, 10, -4 }, { 98031, 10, -4 }, { 9557, 10, -3 }, { -33588, 10, -4 }, { -70447, 10, -4 }, { -7516, 10, -3 }, { -31642, 10, -4 }, { -16763, 10, -4 }, { -20403, 10, -4 }, { -42479, 10, -4 }, { -39023, 10, -4 }, { 5903, 10, -4 }, { -2889, 10, -4 }, { -48362, 10, -4 }, { -56623, 10, -4 }, { 28551, 10, -4 }, { 19985, 10, -4 }, { -56754, 10, -4 }, { -6499, 10, -3 }, { 40886, 10, -4 }, { -65083, 10, -4 }, { 49085, 10, -4 }, { 62134, 10, -4 }, { 89558, 10, -4 }, { 80496, 10, -4 }, { 108103, 10, -4 } }, y { { -3432, 10, -4 }, { 4372, 10, -3 }, { -9375, 10, -4 }, { 12137, 10, -4 }, { 33959, 10, -4 }, { -13494, 10, -4 }, { 2206, 10, -3 }, { 30176, 10, -4 }, { 30858, 10, -4 }, { 432, 10, -2 }, { 8268, 10, -4 }, { 3967, 10, -4 }, { 26887, 10, -4 }, { 1313, 10, -3 }, { 26089, 10, -4 }, { 56164, 10, -4 }, { -18233, 10, -4 }, { -32344, 10, -4 }, { 7895, 10, -4 }, { 5237, 10, -4 }, { 6546, 10, -4 }, { -461, 10, -4 }, { -39679, 10, -4 }, { -3796, 10, -3 }, { 1002, 10, -4 }, { 231, 10, -3 }, { -52798, 10, -4 }, { -51078, 10, -4 }, { -4882, 10, -4 }, { -58497, 10, -4 }, { -4223, 10, -4 }, { -7599, 10, -4 }, { -8912, 10, -4 }, { -8308, 10, -4 }, { -5693, 10, -4 }, { -706, 10, -3 }, { -4448, 10, -4 }, { -513, 10, -3 }, { 1507, 10, -4 }, { 34053, 10, -4 }, { 956, 10, -3 }, { 64479, 10, -4 }, { 56685, 10, -4 }, { 57645, 10, -4 }, { -16163, 10, -4 }, { -17362, 10, -4 }, { 6328, 10, -4 }, { 8702, 10, -4 }, { -35334, 10, -4 }, { -32269, 10, -4 }, { -1245, 10, -4 }, { 1239, 10, -4 }, { -58573, 10, -4 }, { -55515, 10, -4 }, { -9055, 10, -4 }, { -6871, 10, -3 }, { 398, 10, -4 }, { -10203, 10, -4 }, { -5087, 10, -4 }, { -7703, 10, -4 }, { -2935, 10, -4 } }, z { { 2826, 10, -3 }, { 483, 10, -3 }, { 4589, 10, -4 }, { -3736, 10, -4 }, { -4199, 10, -4 }, { -22713, 10, -4 }, { 2392, 10, -4 }, { 418, 10, -4 }, { 5071, 10, -4 }, { 2002, 10, -4 }, { 2211, 10, -4 }, { 473, 10, -3 }, { 7613, 10, -4 }, { 7378, 10, -4 }, { -2625, 10, -4 }, { 127, 10, -3 }, { 1829, 10, -4 }, { 1803, 10, -4 }, { -6702, 10, -4 }, { 3705, 10, -4 }, { -19905, 10, -4 }, { -12532, 10, -4 }, { 13614, 10, -4 }, { -10034, 10, -4 }, { 75, 10, -3 }, { -2286, 10, -3 }, { 13589, 10, -4 }, { -1006, 10, -3 }, { -15618, 10, -4 }, { 1753, 10, -4 }, { -717, 10, -3 }, { -1914, 10, -4 }, { -11536, 10, -4 }, { 11614, 10, -4 }, { -6763, 10, -4 }, { 20662, 10, -4 }, { 2287, 10, -4 }, { 15998, 10, -4 }, { 153, 10, -4 }, { 966, 10, -3 }, { 9305, 10, -4 }, { 3169, 10, -4 }, { 8702, 10, -4 }, { -8652, 10, -4 }, { -8037, 10, -4 }, { 9498, 10, -4 }, { 14037, 10, -4 }, { -27934, 10, -4 }, { 22899, 10, -4 }, { -1929, 10, -3 }, { 912, 10, -3 }, { -33274, 10, -4 }, { 22788, 10, -4 }, { -19275, 10, -4 }, { -2557, 10, -3 }, { 1733, 10, -4 }, { 2566, 10, -4 }, { 15649, 10, -4 }, { -17408, 10, -4 }, { 31314, 10, -4 }, { -151, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0044844700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1161168, 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 { 50852, 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 17916861319126065780", "10049733 167 18339632455582986959", "10100884 174 18188208822439393794", "10391435 84 18413389821640424374", "11136131 41 17260467497327930245", "11181472 205 11383840381610853210", "12758862 11 18130230354492932481", "13165053 103 17676493838934782787", "14068700 675 18261397792371527020", "14856354 85 18341342106512944653", "15400415 2 17761787169369707229", "15467298 65 18187643549014400730", "15519825 34 18335134315676252850", "15538507 19 18194966468122087759", "18603816 31 17967536787779349995", "19303781 99 17968106373240647451", "19611394 137 18201722834167564720", "20609170 114 18412255147743059512", "21136928 87 16755502535660235111", "22956985 138 18124317366186522933", "23523787 8 17680950113329543847", "3504750 166 18042963173585444182", "397830 11 18202282516025036472", "4144715 1 18128829542910510916", "4167350 143 17895744116241664314", "42767 24 18342461486216702839", "437795 160 18409443701164421466", "4403749 210 18059569157460002948", "4616759 239 18059575733123758473", "4874694 18 18340204073085593999", "50009960 94 18337105786572955958", "5080951 261 18261103033235257933", "6691757 9 18340773646664893905", "6703917 75 10664101155429832892", "68570916 9 18334866030380760372", "9953998 17 18202003183810128457", "9962374 69 16950282898301540054" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 75862, 10, -2 }, { 3239, 10, -2 }, { 746, 10, -2 }, { 186, 10, -2 }, { 9129, 10, -2 }, { 338, 10, -2 }, { 0, 10, 0 }, { 2415, 10, -2 }, { -169, 10, -1 }, { -3008, 10, -2 }, { -138, 10, -2 }, { 49, 10, -1 }, { 88, 10, -2 }, { -68, 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 { 166525, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4184, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 128, 232, 124, 51, 45, 34, 226, 39, 214, 209, 156, 171, 185, 165, 228, 163, 54, 201, 199, 146, 159, 150, 109, 181, 114, 190, 72, 31, 83, 153, 56, 10, 170, 115, 112, 194, 134, 77, 230, 229, 66, 121, 204, 102, 74, 28, 208, 111, 210, 117, 212, 186, 104, 169, 138, 116, 87, 217, 20, 176, 93, 71, 220, 197, 160, 36, 8, 225, 162, 33, 179, 89, 172, 52, 59, 182, 49, 191, 61, 184, 133, 19, 195, 94, 175, 22, 198, 224, 103, 132, 99, 157, 80, 97, 123, 223, 38, 149, 107, 68, 136, 57, 173, 27, 135, 29, 23, 155, 98, 113, 231, 200, 118, 32, 90, 46, 18, 21, 222, 75, 140, 202, 25, 219, 145, 119, 105, 148, 177, 178, 67, 95, 188, 218, 139, 48, 129, 207, 43, 192, 82, 73, 69, 126, 142, 147, 221, 152, 196, 7, 65, 85, 161, 227, 9, 122, 110, 100, 125, 130, 168, 193, 215, 62, 53, 101, 106, 174, 86, 183, 60, 50, 167, 205, 166, 158, 63, 187, 55, 141, 206, 203, 143, 88, 151, 6, 47, 24, 70, 37, 41, 15, 30, 79, 35, 81, 78, 137, 127, 108, 144, 76, 180, 2, 14, 154, 42, 11, 120, 44, 189, 84, 17, 91, 92, 211, 96, 216, 13, 40, 26, 4, 12, 213, 131, 164, 58, 5, 16, 3, 64 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "55", "1 -0.11", "10 -0.04", "11 -0.15", "12 0.08", "13 -0.15", "14 -0.15", "15 0.81", "16 0.18", "17 0.42", "18 -0.14", "19 0.08", "2 -0.28", "20 -0.15", "21 -0.15", "22 0.03", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.18", "3 -0.36", "30 -0.15", "31 -0.14", "32 0.09", "33 0.47", "34 -0.15", "35 -0.15", "36 -0.15", "37 -0.15", "38 0.11", "39 0.15", "4 -0.23", "40 0.15", "41 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.57", "50 0.15", "51 0.15", "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 -0.57", "60 0.15", "61 0.15", "8 -0.09", "9 0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 9, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "10", "1 1 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 5 acceptor", "1 6 acceptor", "5 2 7 8 9 10 rings", "6 18 23 24 27 28 30 rings", "6 19 20 21 22 25 26 rings", "6 32 34 35 36 37 38 rings", "6 7 9 11 12 13 14 rings" } } }, count { heavy-atom 38, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 1 } }