PC-Compounds ::= { { id { id cid 54729566 }, 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 }, element { cl, cl, 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, 7, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 20, 22, 23, 23, 23, 25, 26, 26, 27, 27, 27, 28, 29, 29, 30, 30, 30, 31, 32, 32, 33, 33, 33 }, aid2 { 22, 22, 16, 24, 19, 46, 21, 48, 24, 25, 28, 31, 15, 25, 41, 26, 28, 52, 29, 31, 57, 32, 62, 63, 15, 17, 18, 34, 16, 35, 22, 23, 19, 36, 37, 21, 24, 20, 38, 21, 39, 40, 42, 43, 44, 45, 26, 27, 47, 49, 50, 51, 29, 30, 53, 54, 55, 56, 32, 33, 58, 59, 60, 61 }, order { 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, 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 14, above 15, top 17, bottom 18, below 34, parity any, type tetrahedral }, tetrahedral { center 15, above 10, top 16, bottom 14, below 35, parity counterclockwise, type tetrahedral }, tetrahedral { center 16, above 3, top 15, bottom 22, below 23, parity clockwise, type tetrahedral }, tetrahedral { center 19, above 4, top 17, bottom 20, below 38, parity clockwise, type tetrahedral }, tetrahedral { center 26, above 11, top 27, bottom 25, below 47, parity counterclockwise, type tetrahedral }, tetrahedral { center 29, above 12, top 30, bottom 28, below 53, parity counterclockwise, type tetrahedral }, tetrahedral { center 32, above 13, top 33, bottom 31, below 58, 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 }, conformers { { x { { -4698, 10, -4 }, { -20358, 10, -4 }, { -3252, 10, -3 }, { -43998, 10, -4 }, { -67328, 10, -4 }, { -47445, 10, -4 }, { 979, 10, -4 }, { 29958, 10, -4 }, { 72523, 10, -4 }, { -9463, 10, -4 }, { 2363, 10, -3 }, { 55655, 10, -4 }, { 91072, 10, -4 }, { -31807, 10, -4 }, { -20743, 10, -4 }, { -25687, 10, -4 }, { -35728, 10, -4 }, { -43844, 10, -4 }, { -47655, 10, -4 }, { -59816, 10, -4 }, { -56442, 10, -4 }, { -14038, 10, -4 }, { -35132, 10, -4 }, { -4162, 10, -3 }, { 535, 10, -4 }, { 10887, 10, -4 }, { 6995, 10, -4 }, { 32246, 10, -4 }, { 44821, 10, -4 }, { 42815, 10, -4 }, { 68805, 10, -4 }, { 78208, 10, -4 }, { 79189, 10, -4 }, { -27853, 10, -4 }, { -17068, 10, -4 }, { -27117, 10, -4 }, { -38193, 10, -4 }, { -50364, 10, -4 }, { -65279, 10, -4 }, { -66618, 10, -4 }, { -9544, 10, -4 }, { -7298, 10, -4 }, { -40083, 10, -4 }, { -30315, 10, -4 }, { -43471, 10, -4 }, { -51646, 10, -4 }, { 11647, 10, -4 }, { -6441, 10, -3 }, { 6065, 10, -4 }, { -2639, 10, -4 }, { 14528, 10, -4 }, { 25996, 10, -4 }, { 47239, 10, -4 }, { 40449, 10, -4 }, { 34549, 10, -4 }, { 51851, 10, -4 }, { 53543, 10, -4 }, { 74411, 10, -4 }, { 8591, 10, -3 }, { 69352, 10, -4 }, { 82897, 10, -4 }, { 97678, 10, -4 }, { 90392, 10, -4 } }, y { { 25074, 10, -4 }, { 4382, 10, -3 }, { 1952, 10, -3 }, { -35122, 10, -4 }, { 828, 10, -4 }, { 12771, 10, -4 }, { -15953, 10, -4 }, { 942, 10, -3 }, { -15266, 10, -4 }, { 512, 10, -4 }, { -12387, 10, -4 }, { 563, 10, -4 }, { 48, 10, -2 }, { -7623, 10, -4 }, { 26, 10, -2 }, { 17243, 10, -4 }, { -15978, 10, -4 }, { -1246, 10, -4 }, { -25109, 10, -4 }, { -17284, 10, -4 }, { -5562, 10, -4 }, { 27292, 10, -4 }, { 20755, 10, -4 }, { 10785, 10, -4 }, { -8709, 10, -4 }, { -9254, 10, -4 }, { -19518, 10, -4 }, { -2657, 10, -4 }, { -8667, 10, -4 }, { -11519, 10, -4 }, { -3548, 10, -4 }, { 8165, 10, -4 }, { 11254, 10, -4 }, { -14724, 10, -4 }, { 456, 10, -4 }, { -2207, 10, -3 }, { -9401, 10, -4 }, { -30428, 10, -4 }, { -13314, 10, -4 }, { -2398, 10, -3 }, { 529, 10, -3 }, { 26176, 10, -4 }, { 30434, 10, -4 }, { 20469, 10, -4 }, { 13697, 10, -4 }, { -41014, 10, -4 }, { 621, 10, -4 }, { 8386, 10, -4 }, { -2953, 10, -3 }, { -16999, 10, -4 }, { -20024, 10, -4 }, { -22183, 10, -4 }, { -18039, 10, -4 }, { -2346, 10, -4 }, { -18532, 10, -4 }, { -1583, 10, -3 }, { 10503, 10, -4 }, { 17035, 10, -4 }, { 19701, 10, -4 }, { 1382, 10, -3 }, { 2626, 10, -4 }, { 12394, 10, -4 }, { 3728, 10, -4 } }, z { { 1979, 10, -3 }, { 3926, 10, -4 }, { -8115, 10, -4 }, { 1597, 10, -4 }, { -8494, 10, -4 }, { -23751, 10, -4 }, { 8783, 10, -4 }, { -1571, 10, -4 }, { 63, 10, -3 }, { -3796, 10, -4 }, { -6388, 10, -4 }, { 2566, 10, -4 }, { 3673, 10, -4 }, { 1595, 10, -4 }, { 5132, 10, -4 }, { 4519, 10, -4 }, { 13955, 10, -4 }, { -4848, 10, -4 }, { 11087, 10, -4 }, { 6022, 10, -4 }, { -2854, 10, -4 }, { 4894, 10, -4 }, { 16155, 10, -4 }, { -13161, 10, -4 }, { -1139, 10, -4 }, { -12297, 10, -4 }, { -22824, 10, -4 }, { -1439, 10, -4 }, { 47, 10, -2 }, { 19502, 10, -4 }, { 679, 10, -4 }, { -1836, 10, -4 }, { -16694, 10, -4 }, { -5824, 10, -4 }, { 15247, 10, -4 }, { 16972, 10, -4 }, { 22384, 10, -4 }, { 20282, 10, -4 }, { 14672, 10, -4 }, { 624, 10, -4 }, { -12762, 10, -4 }, { -3644, 10, -4 }, { 14885, 10, -4 }, { 25967, 10, -4 }, { 16779, 10, -4 }, { 443, 10, -4 }, { -17007, 10, -4 }, { -13827, 10, -4 }, { -18461, 10, -4 }, { -27381, 10, -4 }, { -30757, 10, -4 }, { -5082, 10, -4 }, { -455, 10, -4 }, { 25016, 10, -4 }, { 2106, 10, -3 }, { 23941, 10, -4 }, { 254, 10, -3 }, { 3372, 10, -4 }, { -18554, 10, -4 }, { -20779, 10, -4 }, { -22349, 10, -4 }, { 2067, 10, -4 }, { 13787, 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 "03431B5E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 759792, 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 { 71082, 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 { "10076449 9 18409168840395317171", "100830 39 18410012122584384974", "10369192 42 16702026378893374972", "10591671 39 18343308072173877916", "10670039 82 18130793326696968164", "11007060 377 17458350753843157082", "11101153 10 18412547639111151168", "11315181 36 18333734628266818043", "12107698 1 18337394937236485952", "12166972 35 17894915160770544156", "12596602 18 18186518800679876170", "13560911 43 17894910750008254024", "13631057 29 18334294305640386963", "14040222 275 15769223872921706224", "14118638 360 18059580149125480966", "15419008 47 17989203763789957392", "16114785 44 17914910742807188313", "18608769 82 18343301505000538274", "19611394 137 18339368585972362234", "20511986 3 17241031124824162795", "20721686 56 18200304545413344800", "22956985 138 17542796755734371315", "23559900 14 18261666060793365593", "3633792 109 17240478126288938678", "57527295 17 18196912433032291647", "57527452 28 16199859653697108581", "70634741 139 18040999561270780002" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 62185, 10, -2 }, { 2066, 10, -2 }, { 338, 10, -2 }, { 168, 10, -2 }, { 4663, 10, -2 }, { 241, 10, -2 }, { -31, 10, -2 }, { -308, 10, -2 }, { -214, 10, -2 }, { -483, 10, -2 }, { 83, 10, -2 }, { -48, 10, -2 }, { 3, 10, -2 }, { 34, 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 { 1262755, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3596, 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, 4, 146, 67, 112, 136, 37, 74, 47, 109, 113, 85, 15, 104, 152, 80, 91, 135, 105, 145, 72, 51, 71, 149, 126, 92, 93, 27, 62, 3, 142, 111, 99, 34, 148, 42, 14, 45, 150, 20, 143, 97, 116, 131, 129, 17, 137, 41, 151, 114, 88, 21, 48, 44, 139, 125, 155, 102, 11, 68, 81, 106, 30, 110, 70, 79, 59, 60, 124, 101, 33, 84, 147, 132, 103, 157, 65, 140, 29, 89, 36, 120, 22, 115, 73, 153, 134, 5, 83, 128, 66, 7, 127, 49, 46, 55, 16, 141, 138, 154, 6, 76, 61, 52, 23, 94, 96, 26, 121, 35, 25, 43, 40, 56, 54, 77, 107, 31, 8, 123, 19, 156, 130, 69, 90, 32, 13, 119, 24, 2, 28, 50, 100, 78, 38, 122, 87, 95, 82, 133, 18, 144, 117, 57, 86, 53, 108, 63, 75, 12, 39, 118, 10, 64, 58, 9, 98 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.29", "10 -0.73", "11 -0.73", "12 -0.73", "13 -0.99", "14 0.14", "15 0.3", "16 0.28", "18 -0.12", "19 0.28", "2 -0.29", "20 0.14", "21 -0.06", "22 0.58", "24 0.71", "25 0.57", "26 0.36", "28 0.57", "29 0.36", "3 -0.43", "31 0.57", "32 0.33", "4 -0.68", "41 0.37", "46 0.4", "48 0.45", "5 -0.53", "52 0.37", "57 0.37", "6 -0.57", "62 0.36", "63 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 { "14", "1 10 donor", "1 11 donor", "1 12 donor", "1 13 cation", "1 13 donor", "1 4 acceptor", "1 4 donor", "1 5 donor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "6 14 17 18 19 20 21 rings", "6 3 14 15 16 18 24 rings" } } }, count { heavy-atom 33, atom-chiral 7, atom-chiral-def 6, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 40 } } }