PC-Compounds ::= { { id { id cid 53383363 }, 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, 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, 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, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 13, 14, 14, 14, 15, 16, 16, 16, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29, 30, 30, 31, 31, 31, 32, 33, 34, 34, 35 }, aid2 { 10, 12, 8, 9, 10, 12, 14, 41, 13, 15, 17, 21, 45, 32, 33, 11, 12, 36, 15, 19, 13, 25, 26, 17, 16, 37, 38, 24, 18, 39, 40, 20, 23, 42, 43, 27, 44, 22, 46, 22, 29, 30, 31, 47, 48, 28, 49, 32, 50, 33, 51, 28, 52, 53, 34, 54, 35, 55, 56, 57, 58, 59, 60, 35, 61, 62 }, order { double, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 8, above 3, top 11, bottom 12, below 36, 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 { { 10804, 10, -4 }, { -17525, 10, -4 }, { -699, 10, -3 }, { -3648, 10, -3 }, { 11202, 10, -4 }, { 35561, 10, -4 }, { 2893, 10, -4 }, { -1641, 10, -3 }, { -11485, 10, -4 }, { 6206, 10, -4 }, { -964, 10, -3 }, { -23302, 10, -4 }, { 15473, 10, -4 }, { -4511, 10, -3 }, { -2251, 10, -4 }, { -52709, 10, -4 }, { 29885, 10, -4 }, { -61544, 10, -4 }, { -24792, 10, -4 }, { 3982, 10, -3 }, { 49071, 10, -4 }, { 52021, 10, -4 }, { -69454, 10, -4 }, { -6411, 10, -4 }, { -2563, 10, -4 }, { -10458, 10, -4 }, { -28821, 10, -4 }, { -19633, 10, -4 }, { 58806, 10, -4 }, { 65331, 10, -4 }, { -78002, 10, -4 }, { 3467, 10, -4 }, { -4074, 10, -4 }, { 7194, 10, -3 }, { 75174, 10, -4 }, { -23816, 10, -4 }, { -39058, 10, -4 }, { -52043, 10, -4 }, { -5889, 10, -3 }, { -45628, 10, -4 }, { -40354, 10, -4 }, { -68492, 10, -4 }, { -55409, 10, -4 }, { -32504, 10, -4 }, { 30654, 10, -4 }, { 38553, 10, -4 }, { -62572, 10, -4 }, { -75908, 10, -4 }, { 713, 10, -4 }, { -1768, 10, -4 }, { -15732, 10, -4 }, { -39157, 10, -4 }, { -22742, 10, -4 }, { 56296, 10, -4 }, { 67992, 10, -4 }, { -83587, 10, -4 }, { -71796, 10, -4 }, { -85203, 10, -4 }, { 9091, 10, -4 }, { -4399, 10, -4 }, { 79744, 10, -4 }, { 85458, 10, -4 } }, y { { 11369, 10, -4 }, { 7709, 10, -4 }, { -1628, 10, -4 }, { 14462, 10, -4 }, { -23197, 10, -4 }, { 2558, 10, -4 }, { 46632, 10, -4 }, { 9504, 10, -4 }, { -14732, 10, -4 }, { 674, 10, -4 }, { 22531, 10, -4 }, { 10237, 10, -4 }, { -11296, 10, -4 }, { 16419, 10, -4 }, { -25229, 10, -4 }, { 3689, 10, -4 }, { -9499, 10, -4 }, { -912, 10, -4 }, { -175, 10, -2 }, { -19016, 10, -4 }, { 1027, 10, -4 }, { -12499, 10, -4 }, { -13464, 10, -4 }, { -38298, 10, -4 }, { 23689, 10, -4 }, { 3341, 10, -3 }, { -30548, 10, -4 }, { -40958, 10, -4 }, { 10483, 10, -4 }, { -16822, 10, -4 }, { -18262, 10, -4 }, { 35843, 10, -4 }, { 4513, 10, -3 }, { 5965, 10, -4 }, { -7474, 10, -4 }, { 8047, 10, -4 }, { 19621, 10, -4 }, { 24524, 10, -4 }, { 556, 10, -3 }, { -4276, 10, -4 }, { 16443, 10, -4 }, { 7113, 10, -4 }, { -3058, 10, -4 }, { -9892, 10, -4 }, { 11368, 10, -4 }, { -29558, 10, -4 }, { -21478, 10, -4 }, { -1141, 10, -3 }, { -46509, 10, -4 }, { 15447, 10, -4 }, { 33319, 10, -4 }, { -32566, 10, -4 }, { -51118, 10, -4 }, { 20946, 10, -4 }, { -27266, 10, -4 }, { -27232, 10, -4 }, { -20741, 10, -4 }, { -10585, 10, -4 }, { 37267, 10, -4 }, { 53905, 10, -4 }, { 13054, 10, -4 }, { -1075, 10, -3 } }, z { { 2495, 10, -4 }, { 18727, 10, -4 }, { -5134, 10, -4 }, { 7125, 10, -4 }, { -4543, 10, -4 }, { 4284, 10, -4 }, { -15558, 10, -4 }, { -5399, 10, -4 }, { -8326, 10, -4 }, { -1331, 10, -4 }, { -8967, 10, -4 }, { 8174, 10, -4 }, { -1766, 10, -4 }, { 1855, 10, -3 }, { -7761, 10, -4 }, { 22077, 10, -4 }, { 1147, 10, -4 }, { 10482, 10, -4 }, { -11861, 10, -4 }, { 1263, 10, -4 }, { 6445, 10, -4 }, { 4604, 10, -4 }, { 14156, 10, -4 }, { -10688, 10, -4 }, { -20881, 10, -4 }, { -346, 10, -4 }, { -1476, 10, -3 }, { -14164, 10, -4 }, { 9858, 10, -4 }, { 6243, 10, -4 }, { 2533, 10, -4 }, { -23686, 10, -4 }, { -407, 10, -3 }, { 11426, 10, -4 }, { 9651, 10, -4 }, { -13332, 10, -4 }, { 27099, 10, -4 }, { 1607, 10, -3 }, { 30937, 10, -4 }, { 24674, 10, -4 }, { -2053, 10, -4 }, { 7718, 10, -4 }, { 1652, 10, -4 }, { -12293, 10, -4 }, { 4933, 10, -4 }, { -816, 10, -4 }, { 17086, 10, -4 }, { 22775, 10, -4 }, { -10294, 10, -4 }, { -27888, 10, -4 }, { 9108, 10, -4 }, { -17421, 10, -4 }, { -16403, 10, -4 }, { 11242, 10, -4 }, { 4891, 10, -4 }, { 5386, 10, -4 }, { -6138, 10, -4 }, { -472, 10, -4 }, { -32855, 10, -4 }, { 2304, 10, -4 }, { 14073, 10, -4 }, { 10926, 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 "032E90C300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 90558, 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 { 66093, 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 { "10165383 225 18130786694660464424", "10290309 65 18197492914652194822", "10930396 42 18114728422090230288", "1100329 8 18197218255619654615", "11445158 3 18261681480026444581", "12202916 173 18261397724580881235", "12788726 201 18116688817089403426", "140371 6 17978503466841590974", "14068700 675 17843664785249108903", "14400156 266 18128542746131334311", "14955137 171 18334582381897012937", "15324884 4 17905916694425406095", "15849732 13 18410293627425530139", "17980427 23 17988641956091763869", "18393751 57 18340210682744960810", "21236236 1 18202273728221586942", "22440779 20 13539602320374160269", "24771293 8 18272378559706954273", "25019877 29 17703793613113997847", "255183 313 18272369754502082671", "376196 1 16816837121015192372", "392239 28 17632868507995384035", "4403749 210 18271239435627553457", "469060 322 18333723632971484430", "50009960 94 17679612149154505083", "504579 68 9150881837581401314", "56633871 153 18410289237922039464", "7399639 24 18050575044938996183", "9981440 41 17689409617516349600", "9982175 49 18338520867081349663" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 68364, 10, -2 }, { 1607, 10, -2 }, { 521, 10, -2 }, { 183, 10, -2 }, { 834, 10, -2 }, { 282, 10, -2 }, { -15, 10, -2 }, { -768, 10, -2 }, { 1269, 10, -2 }, { -282, 10, -2 }, { -388, 10, -2 }, { -175, 10, -2 }, { 86, 10, -2 }, { -137, 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 { 1502743, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3642, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 173, 96, 152, 56, 99, 193, 151, 159, 39, 141, 45, 84, 48, 158, 160, 54, 83, 129, 100, 162, 65, 70, 44, 140, 169, 180, 73, 185, 68, 177, 24, 183, 58, 19, 196, 137, 170, 34, 184, 149, 107, 71, 16, 82, 191, 124, 51, 62, 114, 18, 210, 195, 92, 166, 91, 42, 165, 208, 49, 15, 76, 94, 174, 178, 109, 207, 52, 64, 132, 104, 203, 36, 192, 197, 88, 155, 7, 115, 206, 30, 136, 69, 105, 95, 60, 117, 131, 209, 163, 89, 194, 43, 138, 179, 110, 118, 53, 38, 144, 50, 181, 200, 61, 75, 205, 37, 116, 93, 72, 189, 28, 21, 67, 80, 10, 103, 77, 40, 142, 188, 25, 130, 35, 150, 14, 23, 74, 145, 190, 11, 133, 122, 63, 98, 97, 143, 59, 108, 128, 168, 139, 126, 33, 112, 41, 121, 135, 153, 20, 87, 167, 81, 86, 164, 2, 161, 101, 111, 32, 186, 120, 47, 46, 211, 90, 5, 66, 147, 202, 176, 175, 12, 102, 6, 187, 125, 13, 212, 201, 26, 106, 199, 78, 55, 148, 123, 3, 127, 4, 31, 22, 85, 8, 27, 146, 119, 182, 29, 134, 156, 198, 157, 154, 171, 113, 57, 17, 172, 79, 9, 204 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "45", "1 -0.57", "10 0.63", "11 -0.14", "12 0.57", "13 0.53", "14 0.3", "15 0.18", "17 -0.24", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.48", "30 -0.15", "32 0.16", "33 0.16", "34 -0.15", "35 -0.15", "4 -0.73", "41 0.37", "44 0.15", "45 0.27", "46 0.15", "49 0.15", "5 -0.63", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "59 0.15", "6 0.03", "60 0.15", "61 0.15", "62 0.15", "7 -0.62", "8 0.5", "9 0.12" } }, { 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 { 9, 10, 0 } }, { 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 { "13", "1 1 acceptor", "1 2 acceptor", "1 31 hydrophobe", "1 4 donor", "1 5 acceptor", "1 6 cation", "1 6 donor", "1 7 acceptor", "5 6 17 20 21 22 rings", "6 21 22 29 30 34 35 rings", "6 3 5 9 10 13 15 rings", "6 7 11 25 26 32 33 rings", "6 9 15 19 24 27 28 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 12 } } }