PC-Compounds ::= { { id { id cid 53316029 }, 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, 64, 65 }, element { cl, f, f, f, o, o, o, o, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 16, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30, 30, 31, 31, 32, 32, 33, 34, 35, 36, 37, 39, 39, 40, 40, 40 }, aid2 { 29, 38, 38, 38, 21, 40, 21, 33, 39, 35, 39, 13, 15, 16, 12, 15, 15, 20, 44, 14, 17, 41, 14, 19, 21, 18, 42, 43, 23, 24, 25, 26, 45, 46, 47, 22, 48, 49, 28, 31, 29, 50, 30, 51, 27, 52, 32, 53, 34, 38, 33, 54, 36, 36, 55, 37, 56, 34, 57, 35, 58, 37, 59, 60, 61, 62, 63, 64, 65 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 10, top 14, bottom 17, below 41, 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, 63, 64, 65 }, conformers { { x { { -6049, 10, -3 }, { 44339, 10, -4 }, { 46837, 10, -4 }, { 44268, 10, -4 }, { -52271, 10, -4 }, { -56659, 10, -4 }, { 56603, 10, -4 }, { 66443, 10, -4 }, { -11929, 10, -4 }, { -16245, 10, -4 }, { 5413, 10, -4 }, { -30707, 10, -4 }, { -25599, 10, -4 }, { -3477, 10, -3 }, { -8073, 10, -4 }, { -1876, 10, -4 }, { -35776, 10, -4 }, { 4896, 10, -4 }, { -29138, 10, -4 }, { 10557, 10, -4 }, { -49226, 10, -4 }, { 25509, 10, -4 }, { -44762, 10, -4 }, { -3144, 10, -3 }, { 18727, 10, -4 }, { -2654, 10, -4 }, { 25009, 10, -4 }, { 3357, 10, -3 }, { -49415, 10, -4 }, { -36091, 10, -4 }, { 31251, 10, -4 }, { 3628, 10, -4 }, { 47235, 10, -4 }, { 1746, 10, -3 }, { 52854, 10, -4 }, { -4508, 10, -3 }, { 45119, 10, -4 }, { 39799, 10, -4 }, { 6875, 10, -3 }, { -66067, 10, -4 }, { -35351, 10, -4 }, { 5294, 10, -4 }, { -5987, 10, -4 }, { 11805, 10, -4 }, { -27472, 10, -4 }, { -23229, 10, -4 }, { -39633, 10, -4 }, { 6294, 10, -4 }, { 7802, 10, -4 }, { -48154, 10, -4 }, { -24426, 10, -4 }, { 24696, 10, -4 }, { -13422, 10, -4 }, { 29328, 10, -4 }, { -32706, 10, -4 }, { 24957, 10, -4 }, { -2251, 10, -4 }, { 22156, 10, -4 }, { -48617, 10, -4 }, { 49585, 10, -4 }, { 74944, 10, -4 }, { 74201, 10, -4 }, { -69132, 10, -4 }, { -72287, 10, -4 }, { -67251, 10, -4 } }, y { { -31276, 10, -4 }, { 28098, 10, -4 }, { 31481, 10, -4 }, { 11303, 10, -4 }, { -2477, 10, -4 }, { 9672, 10, -4 }, { -23918, 10, -4 }, { -20882, 10, -4 }, { 877, 10, -3 }, { -13027, 10, -4 }, { -6661, 10, -4 }, { -10139, 10, -4 }, { 11041, 10, -4 }, { 2168, 10, -4 }, { -3858, 10, -4 }, { 19223, 10, -4 }, { -9849, 10, -4 }, { 23143, 10, -4 }, { 23134, 10, -4 }, { -19173, 10, -4 }, { 3717, 10, -4 }, { -19589, 10, -4 }, { -19558, 10, -4 }, { 132, 10, -4 }, { 21852, 10, -4 }, { 28072, 10, -4 }, { 25488, 10, -4 }, { -21702, 10, -4 }, { -19286, 10, -4 }, { 403, 10, -4 }, { -1782, 10, -3 }, { 31711, 10, -4 }, { -2198, 10, -3 }, { 30416, 10, -4 }, { -20246, 10, -4 }, { -9305, 10, -4 }, { -18142, 10, -4 }, { 24113, 10, -4 }, { -23206, 10, -4 }, { -1843, 10, -4 }, { -18684, 10, -4 }, { 15785, 10, -4 }, { 28443, 10, -4 }, { -594, 10, -4 }, { 32358, 10, -4 }, { 23353, 10, -4 }, { 23201, 10, -4 }, { -27478, 10, -4 }, { -20773, 10, -4 }, { -27343, 10, -4 }, { 7755, 10, -4 }, { 18103, 10, -4 }, { 2924, 10, -3 }, { -23074, 10, -4 }, { 817, 10, -3 }, { -16247, 10, -4 }, { 35566, 10, -4 }, { 33308, 10, -4 }, { -897, 10, -3 }, { -16796, 10, -4 }, { -15064, 10, -4 }, { -32646, 10, -4 }, { 8566, 10, -4 }, { -6717, 10, -4 }, { -7166, 10, -4 } }, z { { -32033, 10, -4 }, { -22348, 10, -4 }, { -1015, 10, -4 }, { -8539, 10, -4 }, { 27269, 10, -4 }, { 8056, 10, -4 }, { -1203, 10, -3 }, { 9757, 10, -4 }, { 14813, 10, -4 }, { 5541, 10, -4 }, { 9948, 10, -4 }, { 5338, 10, -4 }, { 17628, 10, -4 }, { 13188, 10, -4 }, { 9888, 10, -4 }, { 17267, 10, -4 }, { -9006, 10, -4 }, { 4427, 10, -4 }, { 25981, 10, -4 }, { 5432, 10, -4 }, { 15616, 10, -4 }, { 6962, 10, -4 }, { -13428, 10, -4 }, { -17734, 10, -4 }, { 3159, 10, -4 }, { -6218, 10, -4 }, { -8753, 10, -4 }, { -425, 10, -3 }, { -26574, 10, -4 }, { -30882, 10, -4 }, { 19674, 10, -4 }, { -18128, 10, -4 }, { -2351, 10, -4 }, { -19398, 10, -4 }, { 1009, 10, -3 }, { -35302, 10, -4 }, { 2132, 10, -3 }, { -1011, 10, -3 }, { -4287, 10, -4 }, { 31033, 10, -4 }, { 10455, 10, -4 }, { 24827, 10, -4 }, { 21492, 10, -4 }, { 14926, 10, -4 }, { 20324, 10, -4 }, { 35201, 10, -4 }, { 29077, 10, -4 }, { 11199, 10, -4 }, { -5064, 10, -4 }, { -6633, 10, -4 }, { -14497, 10, -4 }, { 1144, 10, -3 }, { -5357, 10, -4 }, { -14138, 10, -4 }, { -37677, 10, -4 }, { 28401, 10, -4 }, { -26406, 10, -4 }, { -28758, 10, -4 }, { -45575, 10, -4 }, { 31106, 10, -4 }, { -822, 10, -3 }, { -5434, 10, -4 }, { 32444, 10, -4 }, { 23464, 10, -4 }, { 40509, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.06.29" }, value sval "032D89BD00000035" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1095826, 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 { 50903, 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 { "10622 236 18272928349421768391", "10974685 15 16081944795859194466", "11135926 11 18189622820763423156", "11331351 85 18129668478603400360", "11445158 3 18114762494271542783", "11763715 3 17917421034235669832", "13636023 20 18046312423041962207", "13782708 43 17023479637023469931", "13911987 19 17822291232535376074", "14068700 675 18265876000779873854", "15131766 46 18044953504518064901", "15361156 5 17918275350618305522", "15815584 197 17097186528104297592", "15849732 13 17987797398555429819", "15968369 153 18337103467185886957", "18365409 1 17772455800004363949", "20511986 3 18130516309189792905", "20775530 9 18335701590487694152", "208703 8 18190197706230291914", "21033648 144 16809831492194392341", "21344244 246 18192699253907251582", "21814621 53 14562536155184919258", "22899556 105 17985263234169636935", "244849 19 17022896878496158099", "24771293 8 18341886416898592634", "3388396 114 18268152127136317428", "4066623 53 17460845510987093284", "44880168 125 17767684954468626734", "45266715 3 17910099541389751316", "46194498 28 16589163794808266284", "469060 322 18266724793449510046", "5081480 168 17894911810896389845" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 76481, 10, -2 }, { 1568, 10, -2 }, { 428, 10, -2 }, { 348, 10, -2 }, { 455, 10, -2 }, { 12, 10, -1 }, { -77, 10, -2 }, { -1246, 10, -2 }, { -17, 10, -2 }, { 346, 10, -2 }, { -227, 10, -2 }, { -561, 10, -2 }, { 1, 10, -1 }, { -673, 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 { 1667295, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 419, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.06.29" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 53, 260, 33, 114, 167, 5, 223, 123, 229, 215, 237, 12, 194, 209, 97, 171, 205, 181, 4, 151, 150, 219, 254, 206, 76, 153, 83, 142, 75, 204, 109, 70, 180, 68, 195, 258, 162, 187, 247, 177, 211, 80, 210, 221, 138, 189, 228, 141, 261, 257, 117, 224, 24, 116, 104, 23, 54, 81, 51, 44, 188, 231, 240, 136, 39, 63, 96, 262, 172, 43, 170, 103, 197, 106, 249, 139, 86, 56, 2, 252, 227, 246, 73, 15, 78, 251, 110, 45, 155, 207, 179, 147, 59, 101, 148, 175, 157, 16, 176, 135, 238, 102, 91, 256, 185, 248, 145, 49, 95, 230, 250, 79, 173, 58, 111, 214, 121, 156, 30, 134, 239, 72, 77, 88, 112, 99, 11, 42, 255, 92, 89, 158, 208, 29, 31, 216, 98, 164, 20, 74, 140, 212, 203, 71, 220, 8, 125, 149, 232, 1, 48, 66, 19, 90, 217, 35, 119, 244, 222, 115, 161, 174, 259, 84, 18, 126, 201, 124, 234, 160, 152, 3, 7, 118, 40, 166, 165, 108, 122, 57, 133, 28, 93, 143, 168, 22, 67, 236, 199, 105, 192, 242, 235, 183, 82, 137, 225, 191, 26, 186, 144, 107, 52, 38, 241, 17, 34, 46, 9, 131, 196, 253, 21, 120, 226, 129, 178, 65, 159, 69, 36, 14, 50, 62, 200, 25, 6, 13, 245, 190, 128, 37, 202, 47, 182, 132, 198, 85, 213, 60, 55, 87, 32, 233, 10, 163, 146, 218, 127, 41, 154, 243, 61, 64, 193, 94, 27, 169, 184, 100, 113, 130 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "52", "1 -0.18", "10 -0.7", "11 -0.82", "12 0.53", "13 -0.04", "14 -0.12", "15 0.55", "16 0.51", "17 -0.14", "18 -0.14", "19 0.14", "2 -0.34", "20 0.51", "21 0.71", "22 -0.14", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.14", "28 -0.15", "29 0.18", "3 -0.34", "30 -0.15", "31 -0.15", "32 -0.15", "33 0.08", "34 -0.15", "35 0.08", "36 -0.15", "37 -0.15", "38 1.16", "39 0.56", "4 -0.34", "40 0.28", "44 0.4", "5 -0.43", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.57", "60 0.15", "7 -0.36", "8 -0.36", "9 -0.52" } }, { 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 { 1, 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 { "10", "1 11 donor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "4 9 10 11 15 cation", "5 7 8 33 35 39 rings", "6 17 23 24 29 30 36 rings", "6 18 25 26 27 32 34 rings", "6 22 28 31 33 35 37 rings", "6 9 10 12 13 14 15 rings" } } }, count { heavy-atom 40, 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 } } }