PC-Compounds ::= { { id { id cid 8364 }, 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 }, element { o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18 }, aid2 { 8, 12, 12, 14, 40, 5, 6, 8, 19, 7, 20, 21, 10, 22, 23, 9, 24, 25, 26, 27, 11, 28, 29, 30, 31, 32, 33, 34, 35, 13, 14, 15, 16, 17, 36, 18, 37, 18, 38, 39 }, order { 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, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 4, above 5, top 6, bottom 8, below 19, 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 }, conformers { { x { { 2475, 10, -4 }, { 13686, 10, -4 }, { 37984, 10, -4 }, { -21573, 10, -4 }, { -34872, 10, -4 }, { -21593, 10, -4 }, { -46891, 10, -4 }, { -10012, 10, -4 }, { -60056, 10, -4 }, { -23837, 10, -4 }, { -7207, 10, -3 }, { 13573, 10, -4 }, { 25911, 10, -4 }, { 37471, 10, -4 }, { 25361, 10, -4 }, { 48954, 10, -4 }, { 36846, 10, -4 }, { 48643, 10, -4 }, { -19883, 10, -4 }, { -33926, 10, -4 }, { -36828, 10, -4 }, { -29154, 10, -4 }, { -11996, 10, -4 }, { -45047, 10, -4 }, { -48092, 10, -4 }, { -10471, 10, -4 }, { -10747, 10, -4 }, { -59206, 10, -4 }, { -61854, 10, -4 }, { -15977, 10, -4 }, { -23736, 10, -4 }, { -33514, 10, -4 }, { -81175, 10, -4 }, { -73465, 10, -4 }, { -70787, 10, -4 }, { 16365, 10, -4 }, { 58216, 10, -4 }, { 36616, 10, -4 }, { 57586, 10, -4 }, { 46957, 10, -4 } }, y { { -1361, 10, -4 }, { -18608, 10, -4 }, { -2156, 10, -3 }, { 1377, 10, -4 }, { -6267, 10, -4 }, { 15548, 10, -4 }, { 854, 10, -4 }, { -728, 10, -3 }, { -6728, 10, -4 }, { 1606, 10, -3 }, { 415, 10, -4 }, { -8091, 10, -4 }, { -895, 10, -4 }, { -7982, 10, -4 }, { 12867, 10, -4 }, { -1033, 10, -4 }, { 19816, 10, -4 }, { 12867, 10, -4 }, { 2778, 10, -4 }, { -16157, 10, -4 }, { -8083, 10, -4 }, { 21751, 10, -4 }, { 20398, 10, -4 }, { 2322, 10, -4 }, { 10795, 10, -4 }, { -17186, 10, -4 }, { -864, 10, -3 }, { -16669, 10, -4 }, { -8269, 10, -4 }, { 10765, 10, -4 }, { 2647, 10, -3 }, { 11791, 10, -4 }, { -5435, 10, -4 }, { 10247, 10, -4 }, { 1818, 10, -4 }, { 18553, 10, -4 }, { -6315, 10, -4 }, { 30642, 10, -4 }, { 1828, 10, -3 }, { -24584, 10, -4 } }, z { { 345, 10, -4 }, { 10679, 10, -4 }, { -1115, 10, -4 }, { -1613, 10, -4 }, { 94, 10, -4 }, { 4547, 10, -4 }, { -6199, 10, -4 }, { 3659, 10, -4 }, { -4302, 10, -4 }, { 19596, 10, -4 }, { -10302, 10, -4 }, { 4473, 10, -4 }, { 419, 10, -4 }, { -2168, 10, -4 }, { -633, 10, -4 }, { -5962, 10, -4 }, { -4427, 10, -4 }, { -7091, 10, -4 }, { -12384, 10, -4 }, { -4575, 10, -4 }, { 1073, 10, -3 }, { -391, 10, -4 }, { 2356, 10, -4 }, { -1691, 10, -3 }, { -1762, 10, -4 }, { -1039, 10, -4 }, { 14508, 10, -4 }, { -8847, 10, -4 }, { 6405, 10, -4 }, { 25049, 10, -4 }, { 22997, 10, -4 }, { 22375, 10, -4 }, { -868, 10, -3 }, { -5698, 10, -4 }, { -21081, 10, -4 }, { 1526, 10, -4 }, { -8066, 10, -4 }, { -5273, 10, -4 }, { -10035, 10, -4 }, { -3339, 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 "000020AC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 348282, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30448, 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 { "10366900 7 17240489065459728880", "10693767 8 18200038318525876102", "11471102 20 18335425673382877884", "12236239 1 18342176653102210437", "12730499 353 18113623390896682826", "12788726 201 17917431995698934875", "13533116 47 18413387609737755719", "13899415 154 17775287205632675057", "14528608 73 18334290989872295695", "15048467 5 18113612392450308197", "17834072 33 18412543223646712119", "1813 80 14333134086902530138", "18186145 218 18335996285426060370", "18222031 100 16845281774999294553", "200 152 18343300362491297025", "20612939 158 18333740109156771294", "20645477 70 18408885096995678094", "21424621 283 16370998539766158189", "221357 26 18410855447491615332", "23352939 185 18411698799207755545", "23402539 116 17917992763571709477", "23402655 69 18410011048188517886", "23424782 7 17967818306027701339", "23557571 272 16271939189731641793", "23559900 14 18339639052673144625", "2871803 45 18334293162682927872", "29717793 49 18131355184868405462", "312423 11 18200883876456032555", "335352 9 18334299769529448806", "3545911 37 18334015024943045294", "474 4 18114468958699305540", "59755656 520 17240757427933420971", "6327066 14 17900545880867351404" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 35282, 10, -2 }, { 146, 10, -1 }, { 181, 10, -2 }, { 106, 10, -2 }, { 1721, 10, -2 }, { 15, 10, -2 }, { -35, 10, -2 }, { -7, 10, -2 }, { 618, 10, -2 }, { -172, 10, -2 }, { -39, 10, -2 }, { 72, 10, -2 }, { 31, 10, -2 }, { -109, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 706159, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2078, 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, 562, 155, 23, 373, 169, 536, 519, 595, 597, 546, 32, 48, 470, 418, 630, 482, 592, 54, 463, 3, 113, 21, 103, 325, 265, 599, 335, 14, 228, 184, 246, 605, 117, 2, 84, 257, 77, 344, 27, 153, 196, 138, 73, 385, 198, 12, 290, 436, 492, 566, 66, 49, 190, 411, 162, 419, 403, 377, 156, 328, 41, 491, 10, 65, 199, 81, 174, 236, 225, 495, 611, 8, 242, 365, 241, 80, 607, 349, 9, 116, 35, 423, 443, 99, 13, 87, 404, 194, 4, 628, 581, 82, 590, 18, 390, 564, 51, 391, 141, 149, 61, 229, 233, 26, 148, 189, 56, 146, 362, 125, 70, 560, 208, 166, 161, 7, 159, 110, 33, 45, 79, 416, 203, 282 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "16", "1 -0.43", "12 0.63", "13 0.09", "14 0.08", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "2 -0.57", "3 -0.53", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "40 0.45", "8 0.28" } }, { 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 { 8, 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 { "6", "1 10 hydrophobe", "1 11 hydrophobe", "1 2 acceptor", "1 3 donor", "5 4 5 6 7 9 hydrophobe", "6 13 14 15 16 17 18 rings" } } }, count { heavy-atom 18, 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 4 } } }