PC-Compounds ::= { { id { id cid 9372273 }, 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 }, element { cl, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 21, 21, 21, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 24, 13, 20, 22, 13, 15, 16, 11, 14, 20, 17, 18, 19, 22, 23, 51, 10, 11, 13, 29, 12, 30, 31, 32, 33, 14, 34, 35, 36, 37, 17, 38, 39, 18, 40, 41, 42, 43, 44, 45, 22, 46, 47, 21, 48, 49, 50, 24, 25, 26, 27, 52, 28, 53, 28, 54, 55 }, order { single, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 9, above 10, top 11, bottom 13, below 29, parity clockwise, 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 }, conformers { { x { { 60886, 10, -4 }, { -39901, 10, -4 }, { -77186, 10, -4 }, { 32589, 10, -4 }, { -18144, 10, -4 }, { -58393, 10, -4 }, { 9378, 10, -4 }, { 42798, 10, -4 }, { -34577, 10, -4 }, { -31187, 10, -4 }, { -49225, 10, -4 }, { -41381, 10, -4 }, { -31206, 10, -4 }, { -55611, 10, -4 }, { -7613, 10, -4 }, { -14432, 10, -4 }, { 5605, 10, -4 }, { -1123, 10, -4 }, { 22168, 10, -4 }, { -69375, 10, -4 }, { -71565, 10, -4 }, { 3295, 10, -3 }, { 54464, 10, -4 }, { 63388, 10, -4 }, { 56668, 10, -4 }, { 74799, 10, -4 }, { 6808, 10, -3 }, { 77146, 10, -4 }, { -28929, 10, -4 }, { -31027, 10, -4 }, { -21191, 10, -4 }, { -51549, 10, -4 }, { -50951, 10, -4 }, { -40401, 10, -4 }, { -39254, 10, -4 }, { -62703, 10, -4 }, { -57052, 10, -4 }, { -6538, 10, -4 }, { -10056, 10, -4 }, { -22243, 10, -4 }, { -13735, 10, -4 }, { 13022, 10, -4 }, { 4597, 10, -4 }, { -2352, 10, -4 }, { 1649, 10, -4 }, { 21475, 10, -4 }, { 25205, 10, -4 }, { -63024, 10, -4 }, { -73322, 10, -4 }, { -80423, 10, -4 }, { 41729, 10, -4 }, { 50234, 10, -4 }, { 81966, 10, -4 }, { 69921, 10, -4 }, { 86031, 10, -4 } }, y { { -10856, 10, -4 }, { 10524, 10, -4 }, { -4979, 10, -4 }, { 13718, 10, -4 }, { 10206, 10, -4 }, { -9515, 10, -4 }, { 1646, 10, -3 }, { 3818, 10, -4 }, { -6685, 10, -4 }, { -19404, 10, -4 }, { -6282, 10, -4 }, { -22355, 10, -4 }, { 544, 10, -3 }, { -22164, 10, -4 }, { 438, 10, -3 }, { 22726, 10, -4 }, { 3422, 10, -4 }, { 21378, 10, -4 }, { 15503, 10, -4 }, { -1837, 10, -4 }, { 11087, 10, -4 }, { 11036, 10, -4 }, { -203, 10, -3 }, { -8948, 10, -4 }, { -603, 10, -4 }, { -14581, 10, -4 }, { -6236, 10, -4 }, { -13223, 10, -4 }, { -646, 10, -3 }, { -27878, 10, -4 }, { -18807, 10, -4 }, { 3401, 10, -4 }, { -13859, 10, -4 }, { -14914, 10, -4 }, { -32134, 10, -4 }, { -23852, 10, -4 }, { -30214, 10, -4 }, { 10831, 10, -4 }, { -5634, 10, -4 }, { 25899, 10, -4 }, { 30395, 10, -4 }, { -445, 10, -4 }, { -4035, 10, -4 }, { 14593, 10, -4 }, { 31217, 10, -4 }, { 8608, 10, -4 }, { 25329, 10, -4 }, { 17777, 10, -4 }, { 9072, 10, -4 }, { 16119, 10, -4 }, { 251, 10, -3 }, { 4599, 10, -4 }, { -20057, 10, -4 }, { -519, 10, -3 }, { -17607, 10, -4 } }, z { { 26183, 10, -4 }, { 5816, 10, -4 }, { 9978, 10, -4 }, { -12046, 10, -4 }, { -2311, 10, -4 }, { -2916, 10, -4 }, { 2616, 10, -4 }, { 6635, 10, -4 }, { -9499, 10, -4 }, { -1672, 10, -4 }, { -13939, 10, -4 }, { 9341, 10, -4 }, { -1307, 10, -4 }, { 389, 10, -3 }, { -1068, 10, -3 }, { 4265, 10, -4 }, { -3037, 10, -4 }, { 11655, 10, -4 }, { 9642, 10, -4 }, { 96, 10, -3 }, { -6496, 10, -4 }, { -79, 10, -4 }, { 1157, 10, -4 }, { 9196, 10, -4 }, { -12459, 10, -4 }, { 3482, 10, -4 }, { -18171, 10, -4 }, { -10202, 10, -4 }, { -1886, 10, -3 }, { -8645, 10, -4 }, { 2784, 10, -4 }, { -18432, 10, -4 }, { -21686, 10, -4 }, { 17337, 10, -4 }, { 13804, 10, -4 }, { 12055, 10, -4 }, { -3414, 10, -4 }, { -19483, 10, -4 }, { -14213, 10, -4 }, { 11249, 10, -4 }, { -3548, 10, -4 }, { -1009, 10, -3 }, { 497, 10, -3 }, { 20202, 10, -4 }, { 1562, 10, -3 }, { 18147, 10, -4 }, { 13447, 10, -4 }, { -5235, 10, -4 }, { -17097, 10, -4 }, { -2496, 10, -4 }, { 1667, 10, -3 }, { -19381, 10, -4 }, { 9551, 10, -4 }, { -28826, 10, -4 }, { -14651, 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 "008F027100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 700612, 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 { 40597, 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 10159697992921857901", "10076449 9 12540705825731557649", "10299344 5 17821447949881239798", "10369192 42 12612751311734075499", "10429389 143 12031796825649388595", "10454371 7 12973893619448553081", "10591671 39 7997969098300619417", "10674148 151 18335137587618361297", "11524674 6 17846215575032448951", "12082328 90 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"21365058 27 15357697488082387313", "21792934 111 17274820238306465065", "22122407 14 12175329362535575490", "22224240 67 15123505904379268380", "23035841 295 18259982686910791915", "23522609 53 17897472539561600716", "23559900 14 18264484160276650033", "3004659 81 18335421283631129692", "312425 54 16056874762905037182", "3383291 50 18202561796005005471", "34797466 226 14634869743293754550", "4098825 35 16660917777750003229", "4107672 100 17603861170788254925", "439807 62 18261393326091166762", "444769 64 18410299108230918835", "5104073 3 17273132630028924371", "5470011 282 18040723571858837358", "559249 180 18413106148205012253", "5718773 13 18057316391817499711", "59682541 52 16008747984169910082", "59755656 215 18413389813040070263", "6138700 20 18342175575192136639", "636775 8 18343030978385926742", "6394761 36 18413670206243860071", "86090 222 17131291090566479134" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54056, 10, -2 }, { 2458, 10, -2 }, { 22, 10, -1 }, { 154, 10, -2 }, { 856, 10, -2 }, { 2, 10, -2 }, { 31, 10, -2 }, { -1266, 10, -2 }, { -9, 10, -1 }, { -146, 10, -2 }, { 59, 10, -2 }, { 259, 10, -2 }, { -32, 10, -2 }, { 14, 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 { 1119112, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3073, 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, 91, 59, 21, 30, 57, 71, 152, 79, 82, 148, 125, 141, 134, 85, 33, 146, 86, 135, 65, 124, 154, 113, 98, 104, 118, 88, 78, 36, 87, 16, 4, 100, 47, 120, 128, 102, 32, 121, 62, 136, 51, 40, 83, 44, 81, 127, 61, 27, 101, 149, 6, 43, 31, 45, 92, 90, 20, 116, 130, 99, 69, 105, 95, 147, 144, 103, 138, 114, 68, 110, 94, 111, 131, 42, 60, 67, 63, 137, 115, 126, 150, 117, 28, 5, 139, 74, 14, 29, 48, 58, 97, 153, 129, 7, 55, 77, 13, 93, 70, 112, 119, 122, 64, 73, 52, 53, 66, 12, 46, 80, 23, 11, 34, 123, 96, 19, 3, 89, 151, 22, 142, 24, 132, 84, 72, 9, 56, 35, 49, 8, 133, 106, 39, 50, 2, 54, 18, 143, 76, 38, 108, 37, 10, 25, 17, 107, 109, 26, 145, 140, 75, 15, 41 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.18", "11 0.3", "13 0.57", "14 0.3", "15 0.3", "16 0.3", "17 0.27", "18 0.27", "19 0.33", "2 -0.57", "20 0.57", "21 0.06", "22 0.57", "23 0.12", "24 0.18", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "3 -0.57", "4 -0.57", "5 -0.66", "51 0.37", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "6 -0.66", "7 -0.81", "8 -0.55", "9 0.06" } }, { 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 { 94, 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 7 cation", "1 8 donor", "6 23 24 25 26 27 28 rings", "6 5 7 15 16 17 18 rings", "6 6 9 10 11 12 14 rings" } } }, count { heavy-atom 28, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }