PC-Compounds ::= { { id { id cid 54729565 }, 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 }, element { cl, cl, o, o, o, 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, 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, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 21, 23, 24, 24, 24, 26, 27, 27, 28, 28, 28, 29, 30, 30, 31, 31, 31, 32, 33, 33, 34, 34, 34 }, aid2 { 23, 23, 17, 25, 18, 46, 20, 47, 22, 49, 25, 26, 29, 32, 16, 26, 41, 27, 29, 53, 30, 32, 58, 33, 63, 64, 16, 18, 19, 35, 17, 36, 23, 24, 20, 37, 22, 25, 21, 38, 22, 39, 40, 42, 43, 44, 45, 27, 28, 48, 50, 51, 52, 30, 31, 54, 55, 56, 57, 33, 34, 59, 60, 61, 62 }, order { single, single, single, single, single, single, single, single, single, single, double, double, double, double, single, single, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 15, above 16, top 18, bottom 19, below 35, parity any, type tetrahedral }, tetrahedral { center 16, above 11, top 17, bottom 15, below 36, parity counterclockwise, type tetrahedral }, tetrahedral { center 17, above 3, top 16, bottom 23, below 24, parity clockwise, type tetrahedral }, tetrahedral { center 18, above 4, top 20, bottom 15, below 37, parity counterclockwise, type tetrahedral }, tetrahedral { center 20, above 5, top 18, bottom 21, below 38, parity clockwise, type tetrahedral }, tetrahedral { center 27, above 12, top 28, bottom 26, below 48, parity counterclockwise, type tetrahedral }, tetrahedral { center 30, above 13, top 31, bottom 29, below 54, parity counterclockwise, type tetrahedral }, tetrahedral { center 33, above 14, top 34, bottom 32, below 59, parity counterclockwise, 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 }, conformers { { x { { 1318, 10, -4 }, { 9124, 10, -4 }, { 27209, 10, -4 }, { 34972, 10, -4 }, { 4912, 10, -3 }, { 51122, 10, -4 }, { 42565, 10, -4 }, { -715, 10, -4 }, { -2743, 10, -3 }, { -70949, 10, -4 }, { 11605, 10, -4 }, { -21518, 10, -4 }, { -53752, 10, -4 }, { -88895, 10, -4 }, { 35766, 10, -4 }, { 21954, 10, -4 }, { 22233, 10, -4 }, { 36202, 10, -4 }, { 40353, 10, -4 }, { 49343, 10, -4 }, { 51183, 10, -4 }, { 47221, 10, -4 }, { 8191, 10, -4 }, { 31292, 10, -4 }, { 37056, 10, -4 }, { 104, 10, -3 }, { -8116, 10, -4 }, { -3573, 10, -4 }, { -30201, 10, -4 }, { -43574, 10, -4 }, { -43223, 10, -4 }, { -66791, 10, -4 }, { -75407, 10, -4 }, { -74724, 10, -4 }, { 42957, 10, -4 }, { 1986, 10, -3 }, { 27849, 10, -4 }, { 5776, 10, -3 }, { 61686, 10, -4 }, { 45382, 10, -4 }, { 12275, 10, -4 }, { 1404, 10, -4 }, { 4171, 10, -3 }, { 28511, 10, -4 }, { 31898, 10, -4 }, { 42512, 10, -4 }, { 57525, 10, -4 }, { -8003, 10, -4 }, { 47474, 10, -4 }, { -3424, 10, -4 }, { 6543, 10, -4 }, { -10302, 10, -4 }, { -24397, 10, -4 }, { -4582, 10, -3 }, { -52835, 10, -4 }, { -3545, 10, -3 }, { -41068, 10, -4 }, { -51252, 10, -4 }, { -71816, 10, -4 }, { -78171, 10, -4 }, { -64423, 10, -4 }, { -80874, 10, -4 }, { -89305, 10, -4 }, { -94991, 10, -4 } }, y { { 23241, 10, -4 }, { 43857, 10, -4 }, { 23301, 10, -4 }, { -18684, 10, -4 }, { -36318, 10, -4 }, { -2411, 10, -4 }, { 21458, 10, -4 }, { -9669, 10, -4 }, { 6855, 10, -4 }, { -14232, 10, -4 }, { -137, 10, -3 }, { -14395, 10, -4 }, { 769, 10, -4 }, { 4433, 10, -4 }, { -1023, 10, -4 }, { 5007, 10, -4 }, { 20231, 10, -4 }, { -16254, 10, -4 }, { 2902, 10, -4 }, { -22217, 10, -4 }, { -19514, 10, -4 }, { -566, 10, -3 }, { 2642, 10, -3 }, { 27541, 10, -4 }, { 16513, 10, -4 }, { -8239, 10, -4 }, { -14371, 10, -4 }, { -28421, 10, -4 }, { -3629, 10, -4 }, { -6041, 10, -4 }, { -1207, 10, -4 }, { -3949, 10, -4 }, { 4857, 10, -4 }, { 219, 10, -4 }, { 3425, 10, -4 }, { 3049, 10, -4 }, { -21469, 10, -4 }, { -18178, 10, -4 }, { -21342, 10, -4 }, { -26782, 10, -4 }, { -756, 10, -4 }, { 22416, 10, -4 }, { 24333, 10, -4 }, { 25675, 10, -4 }, { 38344, 10, -4 }, { -14457, 10, -4 }, { -39909, 10, -4 }, { -8114, 10, -4 }, { 6194, 10, -4 }, { -34955, 10, -4 }, { -28305, 10, -4 }, { -32916, 10, -4 }, { -22316, 10, -4 }, { -16774, 10, -4 }, { -2916, 10, -4 }, { -6414, 10, -4 }, { 9527, 10, -4 }, { 9442, 10, -4 }, { 15202, 10, -4 }, { -10133, 10, -4 }, { 6, 10, -2 }, { 6547, 10, -4 }, { 8489, 10, -4 }, { 10146, 10, -4 } }, z { { -23359, 10, -4 }, { -4325, 10, -4 }, { 6893, 10, -4 }, { -22293, 10, -4 }, { -5423, 10, -4 }, { 28899, 10, -4 }, { 23103, 10, -4 }, { -18657, 10, -4 }, { 5919, 10, -4 }, { -3432, 10, -4 }, { -838, 10, -4 }, { -1312, 10, -4 }, { 812, 10, -4 }, { 5814, 10, -4 }, { -5658, 10, -4 }, { -8749, 10, -4 }, { -6399, 10, -4 }, { -8267, 10, -4 }, { 8182, 10, -4 }, { -3261, 10, -4 }, { 11669, 10, -4 }, { 1604, 10, -3 }, { -7339, 10, -4 }, { -16462, 10, -4 }, { 13321, 10, -4 }, { -6575, 10, -4 }, { 3937, 10, -4 }, { 7573, 10, -4 }, { 129, 10, -4 }, { -6749, 10, -4 }, { -21164, 10, -4 }, { 1867, 10, -4 }, { 10819, 10, -4 }, { 25286, 10, -4 }, { -12669, 10, -4 }, { -19333, 10, -4 }, { -3462, 10, -4 }, { -902, 10, -3 }, { 14276, 10, -4 }, { 17511, 10, -4 }, { 9279, 10, -4 }, { 245, 10, -4 }, { -15349, 10, -4 }, { -26877, 10, -4 }, { -14868, 10, -4 }, { -26746, 10, -4 }, { -21, 10, -2 }, { 12942, 10, -4 }, { 31456, 10, -4 }, { -1225, 10, -4 }, { 11767, 10, -4 }, { 14953, 10, -4 }, { -6988, 10, -4 }, { -6628, 10, -4 }, { -26126, 10, -4 }, { -26857, 10, -4 }, { -21688, 10, -4 }, { 5481, 10, -4 }, { 10255, 10, -4 }, { 26346, 10, -4 }, { 28998, 10, -4 }, { 31776, 10, -4 }, { -3529, 10, -4 }, { 11653, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "03431B5D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 80586, 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 { 81231, 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 { "10319926 262 16732977623110397429", "10692045 39 18410858746400973451", "11456790 92 18114186311655706489", "11646440 116 18335417941682245907", "12166972 35 18341897385443583433", "12422481 6 18201712912613496589", "12616971 3 18412541042288538263", "12788726 201 18187646852407538548", "13150687 139 10375589356785270568", "13533116 47 18343019986593950874", "13617811 41 11239995659799119427", "13692114 37 18187928426185387203", "13782708 43 17530683225957139019", "15183329 4 16773806900739000713", "15419008 47 17749109955193878053", "1577012 14 18341900736103376829", "15840311 113 17632576029138315447", "21792934 111 18341612578363613177", "23516275 137 12830050998804352289", "23522609 53 13552042006348006215", "23559900 14 18410579526213599454", "3178227 256 18040718056445777619", "3680242 22 18409732893786198425", "513532 50 17775016725319029676", "57359948 33 13613974240902493625", "57527452 28 15502919867509544672", "59520757 100 17389934566075902861", "8509985 295 18261671562124388133" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 63657, 10, -2 }, { 1822, 10, -2 }, { 368, 10, -2 }, { 214, 10, -2 }, { 4547, 10, -2 }, { 24, 10, -1 }, { -55, 10, -2 }, { -638, 10, -2 }, { -894, 10, -2 }, { -571, 10, -2 }, { 81, 10, -2 }, { -93, 10, -2 }, { 27, 10, -2 }, { 5, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1295852, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3672, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 51, 105, 72, 122, 144, 65, 67, 54, 26, 69, 108, 22, 136, 88, 71, 87, 98, 77, 125, 53, 29, 66, 8, 84, 114, 18, 6, 127, 17, 85, 142, 107, 79, 59, 83, 23, 13, 95, 90, 44, 20, 76, 49, 120, 141, 32, 68, 2, 139, 37, 74, 111, 93, 81, 94, 50, 57, 4, 119, 115, 52, 103, 130, 40, 56, 45, 110, 133, 102, 78, 123, 70, 96, 7, 132, 121, 39, 47, 106, 9, 15, 36, 131, 128, 126, 112, 43, 64, 60, 86, 82, 34, 124, 92, 12, 42, 138, 89, 28, 41, 25, 80, 145, 73, 46, 104, 16, 101, 5, 113, 35, 116, 27, 33, 100, 140, 61, 129, 134, 21, 62, 10, 31, 55, 38, 63, 109, 11, 118, 58, 143, 135, 24, 99, 14, 3, 19, 117, 48, 91, 75, 97, 137, 30 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 -0.29", "10 -0.57", "11 -0.73", "12 -0.73", "13 -0.73", "14 -0.99", "15 0.14", "16 0.3", "17 0.28", "18 0.28", "19 -0.12", "2 -0.29", "20 0.28", "21 0.14", "22 -0.06", "23 0.58", "25 0.71", "26 0.57", "27 0.36", "29 0.57", "3 -0.43", "30 0.36", "32 0.57", "33 0.33", "4 -0.68", "41 0.37", "46 0.4", "47 0.4", "49 0.45", "5 -0.68", "53 0.37", "58 0.37", "6 -0.53", "63 0.36", "64 0.36", "7 -0.57", "8 -0.57", "9 -0.57" } }, { 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 { 112, 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 { "16", "1 10 acceptor", "1 11 donor", "1 12 donor", "1 13 donor", "1 14 cation", "1 14 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 donor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "6 15 18 19 20 21 22 rings", "6 3 15 16 17 19 25 rings" } } }, count { heavy-atom 34, atom-chiral 8, atom-chiral-def 7, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 40 } } }