PC-Compounds ::= { { id { id cid 70693754 }, 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 }, element { s, o, o, o, o, o, o, n, n, n, n, n, n, 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, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 20, 21, 22, 22, 22, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 5, 6, 7, 13, 15, 17, 14, 37, 16, 38, 18, 15, 19, 20, 20, 21, 22, 23, 43, 19, 28, 23, 28, 57, 58, 15, 16, 31, 32, 17, 33, 18, 34, 35, 36, 21, 39, 23, 24, 27, 40, 25, 41, 42, 26, 44, 45, 29, 46, 47, 48, 49, 50, 51, 30, 52, 53, 54, 55, 56 }, order { single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 3, top 15, bottom 16, below 31, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 2, top 8, bottom 14, below 32, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 4, top 14, bottom 17, below 33, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 2, top 16, bottom 18, below 34, parity clockwise, type tetrahedral }, tetrahedral { center 22, above 10, top 24, bottom 27, below 40, 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 }, conformers { { x { { 47863, 10, -4 }, { 31242, 10, -4 }, { 28665, 10, -4 }, { 49364, 10, -4 }, { 45829, 10, -4 }, { 61643, 10, -4 }, { 37026, 10, -4 }, { 9638, 10, -4 }, { -6471, 10, -4 }, { -35118, 10, -4 }, { -3357, 10, -4 }, { -26898, 10, -4 }, { 45452, 10, -4 }, { 31549, 10, -4 }, { 23427, 10, -4 }, { 45774, 10, -4 }, { 44738, 10, -4 }, { 47114, 10, -4 }, { -1873, 10, -4 }, { 6365, 10, -4 }, { -11741, 10, -4 }, { -48784, 10, -4 }, { -2466, 10, -3 }, { -58463, 10, -4 }, { -57853, 10, -4 }, { -68078, 10, -4 }, { -50074, 10, -4 }, { -16264, 10, -4 }, { -67724, 10, -4 }, { -78331, 10, -4 }, { 29689, 10, -4 }, { 218, 10, -2 }, { 53154, 10, -4 }, { 51408, 10, -4 }, { 39742, 10, -4 }, { 57159, 10, -4 }, { 34995, 10, -4 }, { 58389, 10, -4 }, { 13688, 10, -4 }, { -51368, 10, -4 }, { -56226, 10, -4 }, { -68696, 10, -4 }, { -32897, 10, -4 }, { -59824, 10, -4 }, { -47829, 10, -4 }, { -66289, 10, -4 }, { -78138, 10, -4 }, { -47368, 10, -4 }, { -60365, 10, -4 }, { -43592, 10, -4 }, { -18421, 10, -4 }, { -57833, 10, -4 }, { -69085, 10, -4 }, { -77089, 10, -4 }, { -77596, 10, -4 }, { -88375, 10, -4 }, { 35916, 10, -4 }, { 52615, 10, -4 } }, y { { 33953, 10, -4 }, { -2357, 10, -4 }, { -33778, 10, -4 }, { -26625, 10, -4 }, { 20015, 10, -4 }, { 34653, 10, -4 }, { 34869, 10, -4 }, { -9326, 10, -4 }, { 3544, 10, -4 }, { -6166, 10, -4 }, { -29024, 10, -4 }, { -26098, 10, -4 }, { 46224, 10, -4 }, { -20046, 10, -4 }, { -13603, 10, -4 }, { -17505, 10, -4 }, { -3596, 10, -4 }, { 756, 10, -3 }, { -16627, 10, -4 }, { 2709, 10, -4 }, { -8472, 10, -4 }, { -10914, 10, -4 }, { -13625, 10, -4 }, { 912, 10, -4 }, { 10481, 10, -4 }, { 21784, 10, -4 }, { -20464, 10, -4 }, { -32922, 10, -4 }, { 31798, 10, -4 }, { 42648, 10, -4 }, { -14932, 10, -4 }, { -20349, 10, -4 }, { -18458, 10, -4 }, { -2296, 10, -4 }, { 7188, 10, -4 }, { 6749, 10, -4 }, { -37295, 10, -4 }, { -24384, 10, -4 }, { 10445, 10, -4 }, { -16275, 10, -4 }, { 6501, 10, -4 }, { -2917, 10, -4 }, { 2863, 10, -4 }, { 4938, 10, -4 }, { 14823, 10, -4 }, { 27137, 10, -4 }, { 17459, 10, -4 }, { -15536, 10, -4 }, { -24093, 10, -4 }, { -29218, 10, -4 }, { -4287, 10, -3 }, { 36514, 10, -4 }, { 26445, 10, -4 }, { 48456, 10, -4 }, { 49505, 10, -4 }, { 38297, 10, -4 }, { 47236, 10, -4 }, { 47058, 10, -4 } }, z { { -5188, 10, -4 }, { 11638, 10, -4 }, { -5798, 10, -4 }, { 10865, 10, -4 }, { 3161, 10, -4 }, { -9692, 10, -4 }, { -14805, 10, -4 }, { 267, 10, -3 }, { -5803, 10, -4 }, { -7239, 10, -4 }, { 8426, 10, -4 }, { 2689, 10, -4 }, { 6543, 10, -4 }, { -4082, 10, -4 }, { 7104, 10, -4 }, { 494, 10, -4 }, { 6618, 10, -4 }, { -3468, 10, -4 }, { 3521, 10, -4 }, { -2992, 10, -4 }, { -1784, 10, -4 }, { -7872, 10, -4 }, { -2104, 10, -4 }, { -9293, 10, -4 }, { 2681, 10, -4 }, { 1239, 10, -4 }, { -19694, 10, -4 }, { 7584, 10, -4 }, { 12804, 10, -4 }, { 11779, 10, -4 }, { -13605, 10, -4 }, { 15597, 10, -4 }, { -7522, 10, -4 }, { 15216, 10, -4 }, { -11558, 10, -4 }, { -7755, 10, -4 }, { -12288, 10, -4 }, { 13711, 10, -4 }, { -4858, 10, -4 }, { 1351, 10, -4 }, { -18473, 10, -4 }, { -10311, 10, -4 }, { -11292, 10, -4 }, { 11935, 10, -4 }, { 3571, 10, -4 }, { -8168, 10, -4 }, { 554, 10, -4 }, { -29103, 10, -4 }, { -2063, 10, -3 }, { -18594, 10, -4 }, { 11333, 10, -4 }, { 13216, 10, -4 }, { 22277, 10, -4 }, { 2585, 10, -4 }, { 20276, 10, -4 }, { 11763, 10, -4 }, { 1025, 10, -3 }, { 1387, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0436B37A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 521973, 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 { 91981, 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 18337673023035594122", "10906281 52 18334582364448274534", "12013929 29 18412830170259601877", "12925494 130 18265049313411241761", "13885169 86 18410579444920444121", "14790565 3 18408884001989552823", "15840311 113 18336268938698655797", "16067689 134 18339091414537733197", "16112460 7 18409733941790341169", "19302320 297 18265056825778261849", "20691028 202 18411979140349906609", "21033648 29 16516228700882544711", "21304253 335 18041277789626930654", "23559900 14 18335414686862660546", "23569914 152 17414456999537069908", "44555599 121 18341611486835284361", "5104073 3 17822004362984335466", "550186 72 17401769017251305830", "5951187 136 18341906155761202718", "6328613 192 18411697695237285853", "6677587 24 15553593175357422688" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55613, 10, -2 }, { 1906, 10, -2 }, { 58, 10, -1 }, { 121, 10, -2 }, { 2235, 10, -2 }, { 612, 10, -2 }, { 2, 10, -1 }, { 223, 10, -1 }, { -103, 10, -2 }, { -213, 10, -2 }, { -6, 10, -1 }, { 78, 10, -2 }, { 1, 10, -1 }, { -462, 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 { 1140515, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3231, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 64, 176, 85, 156, 34, 98, 63, 52, 224, 225, 245, 254, 33, 145, 114, 68, 251, 203, 209, 142, 134, 248, 168, 181, 179, 143, 250, 79, 170, 76, 66, 53, 188, 133, 8, 121, 92, 88, 103, 194, 210, 122, 226, 244, 219, 234, 73, 183, 17, 55, 247, 235, 232, 154, 101, 159, 83, 201, 242, 132, 180, 69, 120, 220, 243, 208, 127, 72, 29, 246, 236, 135, 45, 117, 151, 42, 25, 192, 200, 77, 138, 199, 204, 184, 12, 189, 119, 140, 164, 59, 182, 49, 163, 39, 222, 252, 75, 162, 241, 191, 158, 128, 81, 116, 37, 46, 61, 213, 126, 215, 227, 113, 65, 51, 190, 166, 89, 228, 14, 107, 193, 50, 206, 86, 160, 67, 5, 87, 147, 229, 221, 217, 161, 205, 94, 169, 136, 48, 230, 153, 139, 115, 214, 187, 223, 31, 70, 16, 212, 173, 125, 231, 93, 104, 95, 155, 148, 30, 202, 195, 146, 118, 130, 23, 216, 124, 157, 240, 97, 20, 19, 141, 172, 44, 84, 105, 237, 90, 196, 4, 18, 112, 15, 60, 249, 62, 96, 22, 100, 253, 218, 198, 123, 40, 186, 211, 41, 56, 36, 58, 174, 102, 57, 129, 11, 26, 111, 110, 47, 80, 82, 197, 21, 10, 144, 35, 108, 233, 54, 150, 177, 91, 238, 24, 71, 178, 175, 78, 13, 137, 2, 99, 165, 74, 149, 28, 109, 3, 167, 7, 106, 185, 38, 239, 131, 43, 6, 171, 27, 32, 207, 152, 9 } } } } }, 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 1.62", "10 -0.87", "11 -0.57", "12 -0.62", "13 -0.98", "14 0.28", "15 0.54", "16 0.28", "17 0.28", "18 0.28", "19 0.11", "2 -0.56", "20 0.04", "21 0.23", "22 0.37", "23 0.41", "28 0.47", "3 -0.68", "37 0.4", "38 0.4", "39 0.15", "4 -0.68", "43 0.4", "5 -0.46", "51 0.15", "57 0.42", "58 0.42", "6 -0.65", "7 -0.65", "8 0.05", "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 { 11, 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 { "18", "1 10 cation", "1 10 donor", "1 13 donor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 30 hydrophobe", "1 4 acceptor", "1 4 donor", "1 6 acceptor", "1 7 acceptor", "3 11 12 28 cation", "3 8 11 19 cation", "3 8 9 20 cation", "4 24 25 26 29 hydrophobe", "5 2 14 15 16 17 rings", "5 8 9 19 20 21 rings", "6 11 12 19 21 23 28 rings" } } }, count { heavy-atom 30, atom-chiral 5, atom-chiral-def 4, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }