PC-Compound ::= { id { id cid 3750253 }, 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 }, element { o, o, o, n, c, c, c, c, c, c, c, c, c, c, c, 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, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 24, 24, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35 }, aid2 { 5, 42, 8, 14, 7, 8, 10, 6, 8, 9, 7, 11, 12, 14, 36, 37, 13, 38, 39, 15, 40, 16, 41, 17, 19, 18, 16, 43, 44, 21, 22, 24, 25, 20, 45, 23, 26, 23, 46, 47, 48, 49, 50, 27, 51, 28, 52, 53, 54, 55, 29, 56, 29, 57, 30, 31, 32, 33, 58, 34, 59, 35, 60, 35, 61, 62 }, order { single, single, double, double, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 5, above 1, top 6, bottom 8, below 9, parity any, 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 }, conformers { { x { { 3261, 10, -3 }, { 12831, 10, -4 }, { 15019, 10, -4 }, { 2912, 10, -3 }, { 26959, 10, -4 }, { 37771, 10, -4 }, { 3863, 10, -3 }, { 21698, 10, -4 }, { 15848, 10, -4 }, { 27454, 10, -4 }, { 46179, 10, -4 }, { 47811, 10, -4 }, { 13602, 10, -4 }, { 893, 10, -3 }, { 55508, 10, -4 }, { 56313, 10, -4 }, { 10598, 10, -4 }, { -5723, 10, -4 }, { 3816, 10, -4 }, { -9114, 10, -4 }, { -2332, 10, -4 }, { 20988, 10, -4 }, { -12187, 10, -4 }, { -13531, 10, -4 }, { -10854, 10, -4 }, { -19656, 10, -4 }, { -27224, 10, -4 }, { -24548, 10, -4 }, { -32732, 10, -4 }, { -46937, 10, -4 }, { -55652, 10, -4 }, { -51914, 10, -4 }, { -69346, 10, -4 }, { -65609, 10, -4 }, { -74324, 10, -4 }, { 8893, 10, -4 }, { 19651, 10, -4 }, { 35175, 10, -4 }, { 29064, 10, -4 }, { 45599, 10, -4 }, { 48693, 10, -4 }, { 25436, 10, -4 }, { 62227, 10, -4 }, { 63652, 10, -4 }, { 6185, 10, -4 }, { -4904, 10, -4 }, { 29726, 10, -4 }, { 23934, 10, -4 }, { 17146, 10, -4 }, { -22224, 10, -4 }, { -9712, 10, -4 }, { -4592, 10, -4 }, { -19397, 10, -4 }, { -29631, 10, -4 }, { -18203, 10, -4 }, { -33482, 10, -4 }, { -28681, 10, -4 }, { -51939, 10, -4 }, { -45257, 10, -4 }, { -76133, 10, -4 }, { -69487, 10, -4 }, { -84986, 10, -4 } }, y { { -20261, 10, -4 }, { 1802, 10, -4 }, { -16874, 10, -4 }, { 7547, 10, -4 }, { -1536, 10, -3 }, { -13075, 10, -4 }, { 533, 10, -4 }, { -1091, 10, -4 }, { -24527, 10, -4 }, { 21869, 10, -4 }, { -22209, 10, -4 }, { 5441, 10, -4 }, { 25708, 10, -4 }, { -19066, 10, -4 }, { -17433, 10, -4 }, { -372, 10, -3 }, { 27393, 10, -4 }, { -16292, 10, -4 }, { 27568, 10, -4 }, { 31155, 10, -4 }, { 30981, 10, -4 }, { 2544, 10, -3 }, { 32862, 10, -4 }, { -23921, 10, -4 }, { -6209, 10, -4 }, { 33164, 10, -4 }, { -21326, 10, -4 }, { -3613, 10, -4 }, { -11173, 10, -4 }, { -8478, 10, -4 }, { -15085, 10, -4 }, { 721, 10, -4 }, { -12492, 10, -4 }, { 3314, 10, -4 }, { -3293, 10, -4 }, { -2595, 10, -3 }, { -34534, 10, -4 }, { 26785, 10, -4 }, { 2563, 10, -3 }, { -32799, 10, -4 }, { 15956, 10, -4 }, { -21477, 10, -4 }, { -24387, 10, -4 }, { -22, 10, -3 }, { 26504, 10, -4 }, { 32331, 10, -4 }, { 31783, 10, -4 }, { 14931, 10, -4 }, { 28171, 10, -4 }, { 35653, 10, -4 }, { -32195, 10, -4 }, { -282, 10, -4 }, { 43468, 10, -4 }, { 31142, 10, -4 }, { 26355, 10, -4 }, { -27377, 10, -4 }, { 4336, 10, -4 }, { -22287, 10, -4 }, { 5964, 10, -4 }, { -17635, 10, -4 }, { 10479, 10, -4 }, { -1273, 10, -4 } }, z { { 24903, 10, -4 }, { 23373, 10, -4 }, { -14842, 10, -4 }, { 7278, 10, -4 }, { 12899, 10, -4 }, { 2711, 10, -4 }, { -256, 10, -4 }, { 15468, 10, -4 }, { 7988, 10, -4 }, { 6581, 10, -4 }, { -3416, 10, -4 }, { -9379, 10, -4 }, { 2245, 10, -4 }, { -4395, 10, -4 }, { -12655, 10, -4 }, { -15613, 10, -4 }, { -11231, 10, -4 }, { -3771, 10, -4 }, { 11957, 10, -4 }, { 8147, 10, -4 }, { -1504, 10, -3 }, { -21783, 10, -4 }, { -5352, 10, -4 }, { 4608, 10, -4 }, { -11605, 10, -4 }, { 18502, 10, -4 }, { 5183, 10, -4 }, { -11028, 10, -4 }, { -2633, 10, -4 }, { -2043, 10, -4 }, { -10701, 10, -4 }, { 7186, 10, -4 }, { -10132, 10, -4 }, { 7754, 10, -4 }, { -905, 10, -4 }, { 16295, 10, -4 }, { 5588, 10, -4 }, { 631, 10, -4 }, { 16781, 10, -4 }, { -1153, 10, -4 }, { -11803, 10, -4 }, { 31354, 10, -4 }, { -17613, 10, -4 }, { -22823, 10, -4 }, { 22511, 10, -4 }, { -25512, 10, -4 }, { -2004, 10, -3 }, { -22353, 10, -4 }, { -31681, 10, -4 }, { -8448, 10, -4 }, { 10479, 10, -4 }, { -18193, 10, -4 }, { 22185, 10, -4 }, { 14453, 10, -4 }, { 26957, 10, -4 }, { 11702, 10, -4 }, { -17192, 10, -4 }, { -17955, 10, -4 }, { 14003, 10, -4 }, { -16873, 10, -4 }, { 14937, 10, -4 }, { -463, 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 "0039396D0000001F" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1132805, 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 { 45761, 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 { "10675989 125 18190747633627191884", "11421498 54 17749948843594946210", "11479125 193 15650751563036169788", "11513181 2 17845102761885325015", "11578080 2 14274598382107035676", "12107698 1 18342739593806457167", "12156800 1 17544534812839143044", "12166972 35 18343021129661659721", "12422481 6 18202003179979151049", "12788726 201 18337671910401596867", "13347071 3 18340201874849263821", "13899415 154 18408890650430414375", "14068700 675 18202568354013579433", "14464042 87 18412834568205165285", "14747282 305 17483991205862853915", "14955137 171 18272933864587109159", "15001296 14 18337105791105553193", "15131766 46 15337116924086552098", "15210252 30 17968097585880231644", "15420108 30 17410747561264482856", "15968369 153 17986082194544638349", "19315092 285 16589412112669035770", "19319366 153 17603577530747691666", "21133410 90 13335327267874734933", "21792965 270 17826249658846672785", "21987440 362 17469882646296769156", "221357 26 18413389821983471510", "23559900 14 18340766044077251759", "24893992 56 18408888452461901419", "2818148 4 18121217567949962754", "3052486 1 18265057929189029236", "345986 75 18339346497097743417", "4144715 1 18264775535833674563", "4340502 62 8502656999691314346", "469060 322 18116158757335943832", "513532 50 17631739411968344876", "8509985 295 18339919428776732181" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 69769, 10, -2 }, { 1367, 10, -2 }, { 418, 10, -2 }, { 183, 10, -2 }, { 1922, 10, -2 }, { 356, 10, -2 }, { -32, 10, -2 }, { -776, 10, -2 }, { 311, 10, -2 }, { -114, 10, -2 }, { -22, 10, -2 }, { -121, 10, -2 }, { 47, 10, -2 }, { -121, 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 { 1555056, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3735, 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 { 31, 101, 145, 81, 16, 100, 95, 19, 87, 88, 70, 154, 111, 151, 40, 65, 76, 124, 123, 126, 149, 77, 99, 92, 160, 146, 46, 143, 144, 93, 59, 45, 158, 5, 98, 114, 117, 108, 11, 63, 54, 56, 72, 122, 110, 147, 131, 107, 133, 82, 138, 8, 27, 148, 150, 26, 128, 116, 21, 104, 66, 25, 132, 61, 47, 78, 120, 68, 121, 142, 32, 53, 105, 55, 115, 67, 36, 113, 118, 60, 58, 85, 86, 79, 10, 153, 20, 140, 141, 89, 48, 112, 80, 49, 139, 17, 96, 51, 156, 152, 37, 136, 91, 74, 135, 127, 134, 24, 64, 29, 75, 103, 33, 102, 12, 159, 119, 69, 157, 50, 109, 38, 97, 34, 30, 129, 137, 71, 155, 41, 42, 90, 106, 22, 73, 39, 83, 35, 43, 44, 18, 9, 7, 57, 13, 6, 84, 28, 14, 94, 3, 125, 130, 1, 62, 52, 15, 23, 2, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "50", "1 -0.68", "10 0.44", "11 -0.15", "12 -0.15", "13 -0.14", "14 0.42", "15 -0.15", "16 -0.15", "17 -0.14", "18 0.09", "19 -0.15", "2 -0.57", "20 -0.14", "21 -0.15", "22 0.14", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.14", "27 -0.15", "28 -0.15", "3 -0.57", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "4 -0.48", "40 0.15", "41 0.15", "42 0.4", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 0.48", "50 0.15", "51 0.15", "52 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.14", "60 0.15", "61 0.15", "62 0.15", "7 0.12", "8 0.57", "9 0.06" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 64, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "9", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "5 4 5 6 7 8 rings", "6 13 17 19 20 21 23 rings", "6 18 24 25 27 28 29 rings", "6 30 31 32 33 34 35 rings", "6 6 7 11 12 15 16 rings" } } }, count { heavy-atom 35, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } }