PC-Compounds ::= { { id { id cid 2134775 }, 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 }, element { cl, o, o, o, o, 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, 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, 6, 7, 7, 7, 8, 8, 8, 9, 10, 11, 11, 11, 12, 12, 12, 13, 14, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 27, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 27, 19, 29, 15, 16, 24, 30, 9, 12, 13, 15, 18, 33, 16, 17, 34, 10, 14, 13, 36, 37, 15, 31, 32, 14, 16, 19, 20, 21, 22, 23, 27, 35, 25, 38, 26, 39, 28, 40, 25, 26, 41, 42, 28, 43, 44, 45, 46, 47, 48, 49 }, order { single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, double, single, single, double, single, single, single, double, single, double, single, double, single, single, single, single, single, 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 }, conformers { { x { { -73801, 10, -4 }, { -5588, 10, -3 }, { 24975, 10, -4 }, { -29375, 10, -4 }, { 88577, 10, -4 }, { 4861, 10, -4 }, { 41782, 10, -4 }, { -37863, 10, -4 }, { -575, 10, -4 }, { -13085, 10, -4 }, { -373, 10, -4 }, { 18746, 10, -4 }, { -3714, 10, -4 }, { -15167, 10, -4 }, { 28584, 10, -4 }, { -2763, 10, -3 }, { -51241, 10, -4 }, { 53554, 10, -4 }, { -59882, 10, -4 }, { -55348, 10, -4 }, { 53013, 10, -4 }, { 65862, 10, -4 }, { -7302, 10, -3 }, { 77092, 10, -4 }, { 64783, 10, -4 }, { 77632, 10, -4 }, { -68486, 10, -4 }, { -77321, 10, -4 }, { -57519, 10, -4 }, { 100816, 10, -4 }, { 19797, 10, -4 }, { 2083, 10, -3 }, { 43027, 10, -4 }, { -35469, 10, -4 }, { -49068, 10, -4 }, { 8865, 10, -4 }, { -7014, 10, -4 }, { 43883, 10, -4 }, { 66422, 10, -4 }, { -79959, 10, -4 }, { 64314, 10, -4 }, { 86846, 10, -4 }, { -87586, 10, -4 }, { -68131, 10, -4 }, { -53499, 10, -4 }, { -5205, 10, -3 }, { 102568, 10, -4 }, { 101292, 10, -4 }, { 108915, 10, -4 } }, y { { 33053, 10, -4 }, { -21066, 10, -4 }, { -745, 10, -4 }, { 15847, 10, -4 }, { 7876, 10, -4 }, { -8096, 10, -4 }, { -4911, 10, -4 }, { -3226, 10, -4 }, { -1877, 10, -3 }, { -15483, 10, -4 }, { 14094, 10, -4 }, { -8705, 10, -4 }, { 2289, 10, -4 }, { -2617, 10, -4 }, { -4287, 10, -4 }, { 4189, 10, -4 }, { 56, 10, -3 }, { -1689, 10, -4 }, { -8472, 10, -4 }, { 13346, 10, -4 }, { 281, 10, -3 }, { -2968, 10, -4 }, { -4609, 10, -4 }, { 475, 10, -3 }, { 6028, 10, -4 }, { 251, 10, -4 }, { 1721, 10, -3 }, { 8233, 10, -4 }, { -31216, 10, -4 }, { 6321, 10, -4 }, { -25, 10, -2 }, { -19099, 10, -4 }, { -8109, 10, -4 }, { -12693, 10, -4 }, { 20836, 10, -4 }, { 16077, 10, -4 }, { 21749, 10, -4 }, { 4063, 10, -4 }, { -6463, 10, -4 }, { -11545, 10, -4 }, { 9526, 10, -4 }, { -974, 10, -4 }, { 11107, 10, -4 }, { -32657, 10, -4 }, { -40566, 10, -4 }, { -2869, 10, -3 }, { -4136, 10, -4 }, { 13024, 10, -4 }, { 9247, 10, -4 } }, z { { 1085, 10, -4 }, { -13057, 10, -4 }, { -5626, 10, -4 }, { 9418, 10, -4 }, { -16569, 10, -4 }, { 11753, 10, -4 }, { 10309, 10, -4 }, { -997, 10, -4 }, { 5878, 10, -4 }, { 2849, 10, -4 }, { 18299, 10, -4 }, { 16226, 10, -4 }, { 1273, 10, -3 }, { 6981, 10, -4 }, { 555, 10, -3 }, { 5276, 10, -4 }, { -3761, 10, -4 }, { 3549, 10, -4 }, { -9712, 10, -4 }, { -379, 10, -4 }, { -9644, 10, -4 }, { 9983, 10, -4 }, { -12362, 10, -4 }, { -997, 10, -3 }, { -16402, 10, -4 }, { 3223, 10, -4 }, { -3029, 10, -4 }, { -9022, 10, -4 }, { -3177, 10, -4 }, { -94, 10, -2 }, { 25177, 10, -4 }, { 19016, 10, -4 }, { 19893, 10, -4 }, { -388, 10, -3 }, { 4184, 10, -4 }, { 21999, 10, -4 }, { 18938, 10, -4 }, { -15291, 10, -4 }, { 20263, 10, -4 }, { -17036, 10, -4 }, { -26681, 10, -4 }, { 8814, 10, -4 }, { -11148, 10, -4 }, { -914, 10, -4 }, { -7175, 10, -4 }, { 5962, 10, -4 }, { -665, 10, -3 }, { -752, 10, -4 }, { -16162, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "002092F700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 96369, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 55822, 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 14273453682637181692", "10054150 59 17042041841370228383", "10533779 47 13695863667668834576", "11135926 11 15985111816466423007", "11315181 36 17966968323520190299", "12082328 90 18408882936848635487", "13540713 4 17913199042808260626", "13673619 4 14908180841857272426", "13685833 64 14764348245581589802", "14294032 229 18263076630795672037", "14856354 85 18411696613369627991", "150020 25 17561080311180070520", "15064981 194 17678197064350408022", "15183329 4 18410011035293261288", "15198563 99 17060060289795545977", "15419008 91 17488439971231307024", "15461852 350 18410858789113263022", "15690457 1 12031783652673383292", "1577012 14 18186236221485159226", "1754911 235 18408042918755162452", "1768 4 16298111981672736669", "1818759 1 12463576184364775732", "18335252 114 17676201373521090028", "19315958 150 14490192701124710048", "195137 175 18113900454952237468", "20105231 36 17846779637894141423", "20157964 124 17240480274410715282", "20609170 92 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15985108534773609799" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 56589, 10, -2 }, { 3132, 10, -2 }, { 213, 10, -2 }, { 148, 10, -2 }, { 3587, 10, -2 }, { 7, 10, -2 }, { -1, 10, -2 }, { -1101, 10, -2 }, { 1559, 10, -2 }, { -67, 10, -1 }, { 6, 10, -2 }, { 133, 10, -2 }, { -4, 10, -2 }, { -249, 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 { 1206375, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3154, 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, 138, 74, 23, 165, 15, 47, 128, 11, 95, 160, 24, 99, 14, 43, 143, 68, 153, 103, 158, 150, 129, 104, 119, 139, 36, 146, 116, 97, 16, 134, 82, 58, 57, 130, 163, 80, 70, 131, 73, 155, 2, 142, 117, 164, 109, 106, 19, 115, 31, 67, 96, 38, 13, 120, 44, 100, 60, 83, 20, 94, 166, 72, 93, 114, 148, 78, 66, 49, 111, 113, 46, 161, 102, 152, 7, 89, 17, 147, 62, 35, 154, 59, 110, 156, 105, 81, 145, 162, 86, 45, 108, 144, 40, 12, 53, 137, 124, 90, 48, 33, 132, 125, 71, 55, 32, 42, 65, 121, 85, 133, 63, 140, 21, 18, 39, 69, 54, 149, 118, 37, 76, 27, 126, 98, 64, 29, 79, 122, 25, 10, 61, 30, 5, 136, 92, 127, 141, 6, 112, 8, 26, 9, 135, 151, 50, 91, 159, 56, 4, 157, 41, 51, 22, 123, 101, 84, 77, 88, 52, 28, 107, 34, 75, 87, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 -0.18", "10 -0.23", "11 -0.88", "12 0.32", "13 -0.07", "14 0.14", "15 0.57", "16 0.72", "17 0.12", "18 0.12", "19 0.08", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.08", "25 -0.15", "26 -0.15", "27 0.18", "28 -0.15", "29 0.28", "3 -0.57", "30 0.28", "33 0.37", "34 0.37", "35 0.15", "36 0.4", "37 0.4", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "5 -0.36", "6 0.31", "7 -0.55", "8 -0.55", "9 -0.42" } }, { 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 { 9, 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 11 cation", "1 11 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 donor", "1 8 donor", "5 6 9 10 13 14 rings", "6 17 19 20 23 27 28 rings", "6 18 21 22 24 25 26 rings" } } }, count { heavy-atom 30, 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 14 } } }