PC-Compounds ::= { { id { id cid 72946463 }, 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, 69, 70, 71, 72, 73, 74, 75, 76 }, element { cl, o, 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, 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, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 16, 16, 16, 17, 17, 17, 18, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30, 31, 32, 32, 33, 34, 34, 35, 35, 36, 36, 37, 37, 38, 40, 40, 40, 41, 41, 41 }, aid2 { 39, 14, 15, 15, 18, 30, 40, 31, 41, 13, 18, 52, 23, 24, 25, 19, 23, 29, 33, 12, 13, 42, 43, 16, 17, 45, 15, 44, 20, 21, 22, 46, 47, 48, 49, 50, 51, 19, 24, 53, 54, 55, 56, 57, 58, 59, 60, 61, 26, 62, 27, 28, 30, 31, 29, 32, 33, 63, 36, 34, 35, 37, 64, 65, 38, 66, 38, 67, 39, 68, 39, 69, 70, 71, 72, 73, 74, 75, 76 }, order { single, single, single, double, double, single, single, single, single, single, single, single, 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, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 7, top 11, bottom 15, below 44, 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, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76 }, conformers { { x { { 5448, 10, -3 }, { -5669, 10, -3 }, { -41807, 10, -4 }, { -21326, 10, -4 }, { 30946, 10, -4 }, { 1149, 10, -3 }, { -28083, 10, -4 }, { 17296, 10, -4 }, { -658, 10, -4 }, { 57431, 10, -4 }, { -50173, 10, -4 }, { -65392, 10, -4 }, { -42254, 10, -4 }, { -62102, 10, -4 }, { -46507, 10, -4 }, { -72827, 10, -4 }, { -68257, 10, -4 }, { -18659, 10, -4 }, { -443, 10, -3 }, { -67739, 10, -4 }, { -5094, 10, -3 }, { -73185, 10, -4 }, { 12484, 10, -4 }, { 6536, 10, -4 }, { 3065, 10, -3 }, { 20965, 10, -4 }, { 36086, 10, -4 }, { 38587, 10, -4 }, { 49706, 10, -4 }, { 29939, 10, -4 }, { 20162, 10, -4 }, { 28316, 10, -4 }, { 51801, 10, -4 }, { 38112, 10, -4 }, { 28336, 10, -4 }, { 551, 10, -2 }, { 3397, 10, -3 }, { 37312, 10, -4 }, { 47377, 10, -4 }, { 22501, 10, -4 }, { 11447, 10, -4 }, { -4839, 10, -3 }, { -46234, 10, -4 }, { -43714, 10, -4 }, { -69447, 10, -4 }, { -7105, 10, -3 }, { -83626, 10, -4 }, { -69512, 10, -4 }, { -79045, 10, -4 }, { -64735, 10, -4 }, { -63588, 10, -4 }, { -24897, 10, -4 }, { -73944, 10, -4 }, { -60217, 10, -4 }, { -74039, 10, -4 }, { -44995, 10, -4 }, { -43991, 10, -4 }, { -55153, 10, -4 }, { -80952, 10, -4 }, { -77872, 10, -4 }, { -69252, 10, -4 }, { 7475, 10, -4 }, { 34756, 10, -4 }, { 17904, 10, -4 }, { 58475, 10, -4 }, { 45137, 10, -4 }, { 28305, 10, -4 }, { 65605, 10, -4 }, { 27834, 10, -4 }, { 43685, 10, -4 }, { 11952, 10, -4 }, { 24715, 10, -4 }, { 24453, 10, -4 }, { 8264, 10, -4 }, { 21059, 10, -4 }, { 398, 10, -3 } }, y { { 54396, 10, -4 }, { 14226, 10, -4 }, { 7125, 10, -4 }, { 12685, 10, -4 }, { -3097, 10, -4 }, { -38671, 10, -4 }, { -5333, 10, -4 }, { -572, 10, -4 }, { -11257, 10, -4 }, { 8328, 10, -4 }, { -16425, 10, -4 }, { -14988, 10, -4 }, { -3408, 10, -4 }, { 23766, 10, -4 }, { 6506, 10, -4 }, { -28177, 10, -4 }, { -9698, 10, -4 }, { 3006, 10, -4 }, { -481, 10, -4 }, { 16252, 10, -4 }, { 33294, 10, -4 }, { 31369, 10, -4 }, { -11027, 10, -4 }, { 6302, 10, -4 }, { 2726, 10, -4 }, { -20599, 10, -4 }, { 15045, 10, -4 }, { -6707, 10, -4 }, { 17461, 10, -4 }, { -16275, 10, -4 }, { -34145, 10, -4 }, { 24805, 10, -4 }, { -3439, 10, -4 }, { -255, 10, -2 }, { -43369, 10, -4 }, { 29703, 10, -4 }, { 36958, 10, -4 }, { -39045, 10, -4 }, { 39407, 10, -4 }, { 1547, 10, -4 }, { -52697, 10, -4 }, { -20615, 10, -4 }, { -23831, 10, -4 }, { 1078, 10, -4 }, { -7902, 10, -4 }, { -31994, 10, -4 }, { -26836, 10, -4 }, { -35804, 10, -4 }, { -9577, 10, -4 }, { 558, 10, -4 }, { -15994, 10, -4 }, { -12871, 10, -4 }, { 22943, 10, -4 }, { 12202, 10, -4 }, { 7873, 10, -4 }, { 36486, 10, -4 }, { 29147, 10, -4 }, { 42274, 10, -4 }, { 24481, 10, -4 }, { 3888, 10, -3 }, { 36402, 10, -4 }, { 1502, 10, -3 }, { -16295, 10, -4 }, { 23283, 10, -4 }, { -10401, 10, -4 }, { -22208, 10, -4 }, { -54036, 10, -4 }, { 31724, 10, -4 }, { 4436, 10, -3 }, { -46216, 10, -4 }, { 274, 10, -4 }, { -3747, 10, -4 }, { 12201, 10, -4 }, { -58408, 10, -4 }, { -56121, 10, -4 }, { -54509, 10, -4 } }, z { { 583, 10, -3 }, { -389, 10, -4 }, { 1574, 10, -3 }, { -17494, 10, -4 }, { 19436, 10, -4 }, { -6436, 10, -4 }, { -4545, 10, -4 }, { -7864, 10, -4 }, { -336, 10, -4 }, { -15232, 10, -4 }, { -472, 10, -3 }, { -6739, 10, -4 }, { -6207, 10, -4 }, { 8804, 10, -4 }, { 4451, 10, -4 }, { -4584, 10, -4 }, { -20821, 10, -4 }, { -1042, 10, -3 }, { -7954, 10, -4 }, { 20857, 10, -4 }, { 13059, 10, -4 }, { 1553, 10, -4 }, { -486, 10, -4 }, { -12731, 10, -4 }, { -10175, 10, -4 }, { 6298, 10, -4 }, { -629, 10, -3 }, { -16542, 10, -4 }, { -9053, 10, -4 }, { 16063, 10, -4 }, { 3068, 10, -4 }, { 179, 10, -4 }, { -18814, 10, -4 }, { 22598, 10, -4 }, { 9603, 10, -4 }, { -5194, 10, -4 }, { 3931, 10, -4 }, { 19366, 10, -4 }, { 1238, 10, -4 }, { 2994, 10, -3 }, { -899, 10, -3 }, { 528, 10, -3 }, { -1181, 10, -3 }, { -16085, 10, -4 }, { 543, 10, -4 }, { 5524, 10, -4 }, { -581, 10, -3 }, { -11712, 10, -4 }, { -22749, 10, -4 }, { -22193, 10, -4 }, { -28473, 10, -4 }, { 1483, 10, -4 }, { 2694, 10, -3 }, { 27665, 10, -4 }, { 17679, 10, -4 }, { 4419, 10, -4 }, { 20404, 10, -4 }, { 17735, 10, -4 }, { -1965, 10, -4 }, { 7993, 10, -4 }, { -7355, 10, -4 }, { -19078, 10, -4 }, { -19875, 10, -4 }, { 2825, 10, -4 }, { -23786, 10, -4 }, { 30208, 10, -4 }, { 7658, 10, -4 }, { -7257, 10, -4 }, { 8995, 10, -4 }, { 24459, 10, -4 }, { 27322, 10, -4 }, { 39262, 10, -4 }, { 3144, 10, -3 }, { -201, 10, -4 }, { -12974, 10, -4 }, { -16794, 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 "0459131F00000002" }, { 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 { 1485203, 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 { 66004, 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 { "10675989 125 18412549829908475488", "13165053 137 10701824837043683756", "13636023 20 18201440315281777241", "14118638 360 18187083979895657159", "14347424 109 18042971961204913809", "14565420 104 18335421313580090080", "14955137 171 18189882138304508010", "15001296 14 18342742905395879049", "15351339 4 18129942398406109825", "16112460 7 18114186302923353339", "20642791 13 17544187638301860102", "21927370 108 17682390348797472554", "23191077 185 17988073521153700388", "23559900 14 17059503903068291927", "504579 68 18413103949397742893", "5104073 3 18260269625465724651", "6057620 51 18125717036187904087", "613672 6 15574428821960480717", "6703917 75 18045510969761033852", "9896288 288 17974576002738197042" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 79636, 10, -2 }, { 1895, 10, -2 }, { 654, 10, -2 }, { 208, 10, -2 }, { 355, 10, -1 }, { 83, 10, -2 }, { 91, 10, -2 }, { -1262, 10, -2 }, { -69, 10, -2 }, { -775, 10, -2 }, { 191, 10, -2 }, { -8, 10, -1 }, { 63, 10, -2 }, { -408, 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 { 1711388, 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 { 4414, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 2, 56, 3, 40, 38, 37, 78, 29, 65, 62, 27, 12, 32, 16, 13, 85, 46, 94, 54, 82, 28, 47, 79, 8, 64, 21, 84, 1, 92, 45, 43, 48, 34, 93, 63, 23, 57, 25, 39, 72, 20, 35, 83, 58, 36, 10, 14, 7, 74, 15, 76, 91, 70, 42, 44, 41, 24, 68, 73, 50, 89, 77, 26, 66, 4, 88, 51, 87, 69, 75, 86, 67, 18, 60, 59, 6, 33, 30, 71, 31, 49, 53, 55, 9, 52, 22, 19, 90, 5, 17, 61, 80, 81, 11 } } } } }, 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 { "43", "1 -0.18", "10 -0.62", "13 0.36", "14 0.28", "15 0.66", "18 0.72", "19 0.14", "2 -0.43", "23 0.13", "24 -0.3", "25 -0.02", "26 0.05", "28 -0.15", "29 0.31", "3 -0.57", "30 0.08", "31 0.08", "32 -0.15", "33 0.16", "34 -0.15", "35 -0.15", "36 -0.15", "37 -0.15", "38 -0.15", "39 0.18", "4 -0.57", "40 0.28", "41 0.28", "5 -0.36", "52 0.37", "6 -0.36", "62 0.15", "63 0.15", "64 0.15", "65 0.15", "66 0.15", "67 0.15", "68 0.15", "69 0.15", "7 -0.73", "70 0.15", "8 0.33", "9 -0.57" } }, { 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 { 12, 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 10 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "3 12 16 17 hydrophobe", "3 8 9 23 cation", "4 14 20 21 22 hydrophobe", "5 8 9 19 23 24 rings", "6 10 25 27 28 29 33 rings", "6 26 30 31 34 35 38 rings", "6 27 29 32 36 37 39 rings" } } }, count { heavy-atom 41, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }