PC-Compounds ::= { { id { id cid 11016082 }, 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 }, element { cl, o, o, n, n, 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, 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, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 17, 17, 18, 19, 19, 20, 20, 21, 22, 23, 23, 23, 25, 25, 27, 27, 28, 28, 29, 29, 29, 30, 31, 31, 32, 32, 32, 33 }, aid2 { 30, 21, 29, 24, 32, 11, 12, 15, 13, 14, 16, 15, 22, 16, 23, 16, 26, 43, 18, 22, 26, 13, 34, 35, 14, 36, 37, 38, 39, 40, 41, 17, 18, 19, 20, 21, 42, 24, 44, 24, 45, 25, 46, 47, 27, 28, 30, 48, 31, 49, 50, 51, 52, 33, 33, 53, 54, 55, 56, 57 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, triple, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, 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 }, conformers { { x { { -78778, 10, -4 }, { 44317, 10, -4 }, { 69512, 10, -4 }, { 14499, 10, -4 }, { -11804, 10, -4 }, { 29598, 10, -4 }, { -34797, 10, -4 }, { -27879, 10, -4 }, { 52758, 10, -4 }, { -29631, 10, -4 }, { 8643, 10, -4 }, { 4949, 10, -4 }, { -2284, 10, -4 }, { -5961, 10, -4 }, { 27403, 10, -4 }, { -25097, 10, -4 }, { 37952, 10, -4 }, { 50635, 10, -4 }, { 3585, 10, -3 }, { 61031, 10, -4 }, { 46419, 10, -4 }, { 42126, 10, -4 }, { -48348, 10, -4 }, { 59021, 10, -4 }, { -58678, 10, -4 }, { -28809, 10, -4 }, { -63342, 10, -4 }, { -63435, 10, -4 }, { 40492, 10, -4 }, { -7292, 10, -3 }, { -73013, 10, -4 }, { 77328, 10, -4 }, { -77756, 10, -4 }, { 16354, 10, -4 }, { 451, 10, -3 }, { 486, 10, -4 }, { 10034, 10, -4 }, { -66, 10, -2 }, { 2286, 10, -4 }, { -173, 10, -3 }, { -13502, 10, -4 }, { 26086, 10, -4 }, { -25876, 10, -4 }, { 70968, 10, -4 }, { 43901, 10, -4 }, { -50068, 10, -4 }, { -50096, 10, -4 }, { -59533, 10, -4 }, { -59792, 10, -4 }, { 30972, 10, -4 }, { 48245, 10, -4 }, { 39253, 10, -4 }, { -76774, 10, -4 }, { 81951, 10, -4 }, { 85241, 10, -4 }, { 71167, 10, -4 }, { -85219, 10, -4 } }, y { { -13452, 10, -4 }, { -29995, 10, -4 }, { -22455, 10, -4 }, { 10449, 10, -4 }, { 5521, 10, -4 }, { 26125, 10, -4 }, { 199, 10, -4 }, { 20485, 10, -4 }, { 2049, 10, -3 }, { 40446, 10, -4 }, { 18664, 10, -4 }, { 443, 10, -3 }, { 1088, 10, -3 }, { -313, 10, -3 }, { 13667, 10, -4 }, { 7811, 10, -4 }, { 4284, 10, -4 }, { 8229, 10, -4 }, { -856, 10, -3 }, { -995, 10, -4 }, { -17578, 10, -4 }, { 28768, 10, -4 }, { 5114, 10, -4 }, { -13787, 10, -4 }, { -4852, 10, -4 }, { 3116, 10, -3 }, { -4515, 10, -4 }, { -14294, 10, -4 }, { -40265, 10, -4 }, { -13771, 10, -4 }, { -23549, 10, -4 }, { -22238, 10, -4 }, { -23288, 10, -4 }, { 21554, 10, -4 }, { 2786, 10, -3 }, { 12359, 10, -4 }, { -2524, 10, -4 }, { 17189, 10, -4 }, { 2421, 10, -4 }, { -12016, 10, -4 }, { -6634, 10, -4 }, { -11697, 10, -4 }, { 21526, 10, -4 }, { 1794, 10, -4 }, { 38628, 10, -4 }, { 14414, 10, -4 }, { 7376, 10, -4 }, { 2902, 10, -4 }, { -14603, 10, -4 }, { -37774, 10, -4 }, { -41762, 10, -4 }, { -49561, 10, -4 }, { -30965, 10, -4 }, { -12412, 10, -4 }, { -29724, 10, -4 }, { -24746, 10, -4 }, { -30564, 10, -4 } }, z { { -30253, 10, -4 }, { 8058, 10, -4 }, { -915, 10, -4 }, { 202, 10, -4 }, { 8567, 10, -4 }, { -934, 10, -3 }, { 5485, 10, -4 }, { 15552, 10, -4 }, { -1288, 10, -3 }, { 564, 10, -4 }, { 10916, 10, -4 }, { -9198, 10, -4 }, { 18228, 10, -4 }, { -1614, 10, -4 }, { -4148, 10, -4 }, { 941, 10, -3 }, { -3215, 10, -4 }, { -7782, 10, -4 }, { 2097, 10, -4 }, { -6869, 10, -4 }, { 289, 10, -3 }, { -13385, 10, -4 }, { 7607, 10, -4 }, { -1598, 10, -4 }, { 3145, 10, -4 }, { 7474, 10, -4 }, { -9936, 10, -4 }, { 12157, 10, -4 }, { -1077, 10, -4 }, { -14074, 10, -4 }, { 8018, 10, -4 }, { 11012, 10, -4 }, { -5097, 10, -4 }, { 18164, 10, -4 }, { 6591, 10, -4 }, { -1533, 10, -3 }, { -15982, 10, -4 }, { 26037, 10, -4 }, { 23536, 10, -4 }, { 3229, 10, -4 }, { -8754, 10, -4 }, { 5707, 10, -4 }, { 25445, 10, -4 }, { -10343, 10, -4 }, { -17502, 10, -4 }, { 2039, 10, -4 }, { 18214, 10, -4 }, { -16917, 10, -4 }, { 22387, 10, -4 }, { -5873, 10, -4 }, { -8658, 10, -4 }, { 4544, 10, -4 }, { 15006, 10, -4 }, { 12389, 10, -4 }, { 1006, 10, -3 }, { 19705, 10, -4 }, { -818, 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 "00A8179200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1518354, 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 { 55985, 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 10087648117894780191", "10595046 47 18409740564033760776", "10622 236 18266734684332022483", "11410812 94 16588293939703426366", "11475781 23 16153697756836221037", "12107183 9 17832152627949988064", "12166972 35 18187369878393569709", "13533116 47 18410579508716978728", "13782708 43 17775565364662797337", "14118638 360 18410865382036223052", "14347332 77 18412265008708778921", "15183329 4 17530678797544871203", "1577012 14 18339936964643262417", "17134984 74 18337396049237603866", "19958102 18 18040718073968518419", "20028762 73 18340773637685114522", "21987483 16 17487603355211036227", "22956985 138 17199695994812023870", "23081809 10 18271535268716961689", "23522609 53 17913526603254302753", "23559900 14 18188215423819406145", "23569914 152 17174301648661145255", "23576562 1 13552057579699012507", "2748736 6 11963378666491020627", "3633792 109 18040995137913413853", "4098825 35 18259984847786107957", "42767 28 17676486164180963723", "439807 62 18412830201083008483", "44880568 143 16660359316670409933", "4756088 132 17110154924505581178", "5470011 282 18187928443332412237", "5718773 13 18342458131762043235", "6004065 56 18335421275389218560", "6058803 2 18196677110978565688", "6086070 43 17531796957879039508", "9555976 147 17773042955433052040" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 63439, 10, -2 }, { 2451, 10, -2 }, { 402, 10, -2 }, { 164, 10, -2 }, { 2124, 10, -2 }, { 29, 10, -2 }, { 67, 10, -2 }, { -2145, 10, -2 }, { 676, 10, -2 }, { -288, 10, -2 }, { -24, 10, -2 }, { 272, 10, -2 }, { 5, 10, -2 }, { -354, 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 { 1354381, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3506, 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, 174, 152, 97, 59, 143, 113, 106, 101, 139, 132, 146, 43, 61, 157, 173, 151, 147, 62, 39, 88, 117, 47, 104, 66, 29, 55, 114, 49, 175, 33, 172, 96, 58, 57, 103, 162, 14, 51, 70, 130, 36, 67, 136, 177, 30, 54, 87, 102, 135, 109, 38, 73, 79, 28, 93, 90, 6, 32, 41, 69, 65, 110, 133, 116, 17, 148, 131, 44, 86, 42, 95, 71, 128, 48, 99, 74, 158, 31, 64, 107, 77, 83, 81, 11, 153, 121, 78, 144, 50, 56, 68, 24, 37, 150, 46, 171, 52, 168, 21, 145, 23, 63, 45, 35, 8, 159, 137, 123, 12, 156, 120, 20, 9, 129, 19, 138, 142, 80, 163, 122, 16, 176, 94, 5, 118, 165, 105, 154, 149, 75, 134, 100, 60, 22, 170, 98, 161, 2, 160, 166, 140, 112, 10, 72, 169, 82, 13, 155, 167, 84, 4, 125, 91, 53, 111, 34, 164, 7, 119, 108, 27, 115, 127, 40, 3, 76, 85, 25, 126, 124, 26, 18, 92, 141, 15, 89 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 -0.18", "10 -0.56", "11 0.37", "12 0.37", "13 0.37", "14 0.37", "15 0.41", "16 0.55", "18 0.31", "19 -0.15", "2 -0.36", "20 -0.15", "21 0.08", "22 0.47", "23 0.39", "24 0.08", "25 -0.14", "26 0.62", "27 -0.15", "28 -0.15", "29 0.28", "3 -0.36", "30 0.18", "31 -0.15", "32 0.28", "33 -0.15", "4 -0.84", "42 0.15", "43 0.4", "44 0.15", "45 0.15", "48 0.15", "49 0.15", "5 -0.79", "53 0.15", "57 0.15", "6 -0.62", "7 -0.7", "8 -0.51", "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 { 82, 10, -1 } }, { 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 10 acceptor", "1 2 acceptor", "1 3 acceptor", "1 8 donor", "3 4 6 15 cation", "3 6 9 22 cation", "4 5 7 8 16 cation", "6 17 18 19 20 21 24 rings", "6 25 27 28 30 31 33 rings", "6 4 5 11 12 13 14 rings", "6 6 9 15 17 18 22 rings" } } }, count { heavy-atom 33, 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 2 } } }