PC-Compounds ::= { { id { id cid 6537430 }, 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 { s, s, s, o, o, o, o, o, o, o, o, n, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 7, 8, 8, 9, 10, 11, 12, 12, 12, 13, 13, 13, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 23, 23, 24, 24, 24, 25, 27, 28, 28, 29, 30, 31, 32, 35, 35, 35, 36, 38, 38, 38, 39 }, aid2 { 20, 24, 30, 33, 32, 34, 22, 26, 47, 26, 27, 14, 38, 36, 37, 39, 20, 22, 23, 21, 27, 44, 29, 31, 34, 33, 35, 36, 18, 33, 37, 51, 34, 55, 56, 21, 40, 22, 41, 25, 26, 25, 42, 43, 28, 29, 30, 45, 31, 46, 32, 48, 39, 49, 50, 37, 52, 53, 54, 57 }, order { single, single, single, single, single, single, double, single, single, double, double, single, single, double, double, double, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 20, above 1, top 12, bottom 21, below 40, parity clockwise, type tetrahedral }, tetrahedral { center 21, above 13, top 20, bottom 22, below 41, parity clockwise, type tetrahedral }, planar { left 14, ltop -1, lbottom 8, right 29, rtop 31, rbottom 27, parity opposite, type planar }, planar { left 28, ltop 25, lbottom 45, right 30, rtop 46, rbottom 2, parity opposite, type planar } }, 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 { { -5579, 10, -4 }, { 47798, 10, -4 }, { -53269, 10, -4 }, { -30344, 10, -4 }, { 4755, 10, -4 }, { -4987, 10, -4 }, { -55151, 10, -4 }, { -59722, 10, -4 }, { 79551, 10, -4 }, { 76772, 10, -4 }, { 54539, 10, -4 }, { -10959, 10, -4 }, { -35231, 10, -4 }, { -61142, 10, -4 }, { -62495, 10, -4 }, { 65205, 10, -4 }, { 55488, 10, -4 }, { 62296, 10, -4 }, { -66884, 10, -4 }, { -11234, 10, -4 }, { -26509, 10, -4 }, { -23766, 10, -4 }, { 19, 10, -4 }, { 10908, 10, -4 }, { 10628, 10, -4 }, { -491, 10, -4 }, { -4863, 10, -3 }, { 22949, 10, -4 }, { -55552, 10, -4 }, { 33144, 10, -4 }, { -56104, 10, -4 }, { -50478, 10, -4 }, { 56972, 10, -4 }, { -61637, 10, -4 }, { 66453, 10, -4 }, { 72241, 10, -4 }, { 70611, 10, -4 }, { -66072, 10, -4 }, { 5591, 10, -3 }, { -6043, 10, -4 }, { -30116, 10, -4 }, { 16995, 10, -4 }, { 14654, 10, -4 }, { -31449, 10, -4 }, { 23665, 10, -4 }, { 33251, 10, -4 }, { 4632, 10, -4 }, { -45032, 10, -4 }, { 65776, 10, -4 }, { 76179, 10, -4 }, { 60798, 10, -4 }, { -65003, 10, -4 }, { -76731, 10, -4 }, { -61334, 10, -4 }, { -71898, 10, -4 }, { -65989, 10, -4 }, { 49608, 10, -4 } }, y { { -1939, 10, -4 }, { 3271, 10, -4 }, { -21507, 10, -4 }, { 30824, 10, -4 }, { 40351, 10, -4 }, { 24403, 10, -4 }, { 16823, 10, -4 }, { -3224, 10, -4 }, { -1167, 10, -3 }, { -36553, 10, -4 }, { 24985, 10, -4 }, { 20369, 10, -4 }, { 5749, 10, -4 }, { -11633, 10, -4 }, { -26312, 10, -4 }, { -4291, 10, -4 }, { -20767, 10, -4 }, { -30252, 10, -4 }, { -4306, 10, -3 }, { 15215, 10, -4 }, { 1741, 10, -3 }, { 24655, 10, -4 }, { 20002, 10, -4 }, { 2449, 10, -4 }, { 1212, 10, -3 }, { 28219, 10, -4 }, { 6764, 10, -4 }, { 11658, 10, -4 }, { -6601, 10, -4 }, { 3762, 10, -4 }, { -1424, 10, -3 }, { -9811, 10, -4 }, { -8481, 10, -4 }, { -31145, 10, -4 }, { 9969, 10, -4 }, { -13699, 10, -4 }, { -2795, 10, -3 }, { -9442, 10, -4 }, { 13576, 10, -4 }, { 21721, 10, -4 }, { 24202, 10, -4 }, { 647, 10, -3 }, { -7415, 10, -4 }, { -3557, 10, -4 }, { 17996, 10, -4 }, { -2627, 10, -4 }, { 46183, 10, -4 }, { -714, 10, -4 }, { 16402, 10, -4 }, { 11642, 10, -4 }, { -39703, 10, -4 }, { -2931, 10, -4 }, { -10867, 10, -4 }, { -19059, 10, -4 }, { -49066, 10, -4 }, { -46427, 10, -4 }, { 5387, 10, -4 } }, z { { 13536, 10, -4 }, { -18351, 10, -4 }, { -2841, 10, -3 }, { -8265, 10, -4 }, { -17454, 10, -4 }, { -30636, 10, -4 }, { 634, 10, -3 }, { 29631, 10, -4 }, { 18049, 10, -4 }, { 10275, 10, -4 }, { 18506, 10, -4 }, { 19, 10, -3 }, { 11963, 10, -4 }, { 18505, 10, -4 }, { -4745, 10, -4 }, { 987, 10, -4 }, { -13181, 10, -4 }, { -6506, 10, -4 }, { -20848, 10, -4 }, { 13761, 10, -4 }, { 13267, 10, -4 }, { -217, 10, -4 }, { -782, 10, -3 }, { 7006, 10, -4 }, { -4816, 10, -4 }, { -20035, 10, -4 }, { 8632, 10, -4 }, { -12468, 10, -4 }, { 7914, 10, -4 }, { -9169, 10, -4 }, { -4592, 10, -4 }, { -16181, 10, -4 }, { -9425, 10, -4 }, { -1694, 10, -3 }, { 4092, 10, -4 }, { 8428, 10, -4 }, { 4115, 10, -4 }, { 40695, 10, -4 }, { 14165, 10, -4 }, { 209, 10, -2 }, { 21083, 10, -4 }, { 1518, 10, -3 }, { 4142, 10, -4 }, { 13571, 10, -4 }, { -21269, 10, -4 }, { -456, 10, -4 }, { -2534, 10, -3 }, { -18287, 10, -4 }, { -4693, 10, -4 }, { 8847, 10, -4 }, { -989, 10, -3 }, { 49412, 10, -4 }, { 3866, 10, -3 }, { 42892, 10, -4 }, { -14387, 10, -4 }, { -30378, 10, -4 }, { 1804, 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 "0063C0D600000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 101064, 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 { 86604, 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 { "10939801 23 17630882910112039414", "11135926 11 17167861933473598227", "11331351 85 18410580561148392917", "11410812 94 13695584452250752702", "12218070 45 17846777442522268943", "12522641 68 17468464920431250181", "13782708 43 18411416181653121752", "14068700 675 18343589568077311917", "14664723 55 11891871871849816527", "15320294 125 17989215884519729503", "16067689 391 17894903023720285295", "16096371 109 12390974275561577292", "18603816 31 18342171151649901295", "19303781 99 18187935005694683151", "21033648 29 14188759397878679681", "21987483 16 18127964415921592090", "3504750 166 18268149755976317988", "397830 11 17704354385672064316", "4403749 210 13901903397991761917", "50009960 94 17201625887264743087", "5080951 261 17489861623366360293", "5874358 3 18187630410935710634", "6086070 43 15357696392533325980", "6328613 192 8646767789863077378", "6712543 237 17703516497502763647", "68570916 9 17989209282300543472", "9555976 147 17703802387553251144" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 72735, 10, -2 }, { 2454, 10, -2 }, { 437, 10, -2 }, { 298, 10, -2 }, { 187, 10, -1 }, { 179, 10, -2 }, { -93, 10, -2 }, { 2556, 10, -2 }, { -863, 10, -2 }, { -84, 10, -2 }, { 241, 10, -2 }, { -512, 10, -2 }, { 14, 10, -2 }, { -337, 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 { 1522709, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4125, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 4, 149, 125, 61, 121, 145, 40, 117, 90, 10, 96, 105, 107, 66, 137, 86, 79, 25, 111, 1, 134, 20, 95, 104, 69, 67, 41, 139, 157, 116, 2, 97, 138, 74, 57, 136, 56, 87, 24, 9, 98, 147, 58, 158, 82, 109, 50, 75, 60, 46, 128, 151, 80, 144, 21, 133, 31, 32, 103, 127, 120, 77, 89, 48, 148, 8, 146, 36, 129, 6, 51, 54, 35, 81, 106, 53, 153, 114, 143, 131, 85, 84, 7, 91, 88, 150, 126, 18, 140, 70, 37, 34, 29, 141, 19, 47, 99, 26, 73, 33, 152, 155, 132, 13, 27, 100, 3, 15, 92, 102, 71, 93, 122, 38, 119, 142, 76, 45, 55, 12, 108, 30, 42, 23, 154, 17, 28, 101, 22, 124, 5, 115, 44, 118, 156, 14, 16, 135, 112, 68, 43, 72, 39, 83, 11, 62, 49, 123, 130, 94, 110, 65, 64, 113, 52, 78, 63, 59 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "48", "1 -0.45", "10 -0.57", "11 -0.57", "12 -0.39", "13 -0.65", "14 -0.51", "15 -0.57", "16 -0.42", "17 -0.51", "18 -0.37", "19 -0.88", "2 -0.24", "20 0.44", "21 0.28", "22 0.58", "23 0.12", "24 0.37", "25 -0.14", "26 0.71", "27 0.63", "28 -0.15", "29 0.54", "3 -0.08", "30 -0.05", "31 0.14", "32 -0.11", "33 0.65", "34 0.46", "35 0.36", "36 0.63", "37 0.63", "38 0.28", "39 0.45", "4 -0.57", "44 0.37", "45 0.15", "46 0.15", "47 0.5", "48 0.15", "5 -0.65", "51 0.37", "55 0.4", "56 0.4", "57 0.06", "6 -0.57", "7 -0.57", "8 -0.22", "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 { 116, 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 { "17", "1 10 acceptor", "1 11 acceptor", "1 13 donor", "1 14 acceptor", "1 18 donor", "1 19 donor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 9 acceptor", "3 15 19 34 cation", "3 5 6 26 anion", "4 12 20 21 22 rings", "5 3 15 31 32 34 rings", "6 1 12 20 23 24 25 rings", "6 16 17 18 33 36 37 rings" } } }, count { heavy-atom 39, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 16 } } }