PC-Compounds ::= { { id { id cid 184688 }, 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 }, element { o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19 }, aid2 { 10, 13, 13, 20, 42, 20, 6, 7, 8, 21, 9, 22, 23, 10, 24, 25, 11, 26, 27, 12, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 14, 15, 16, 17, 20, 18, 38, 19, 39, 19, 40, 41 }, order { single, single, double, 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, double, double, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 5, above 6, top 7, bottom 8, below 21, 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 }, conformers { { x { { -272, 10, -4 }, { 14318, 10, -4 }, { 29082, 10, -4 }, { 8848, 10, -4 }, { -27181, 10, -4 }, { -38961, 10, -4 }, { -24094, 10, -4 }, { -29718, 10, -4 }, { -52178, 10, -4 }, { -11292, 10, -4 }, { -32191, 10, -4 }, { -63211, 10, -4 }, { 12004, 10, -4 }, { 22594, 10, -4 }, { 26436, 10, -4 }, { 28332, 10, -4 }, { 3641, 10, -3 }, { 38306, 10, -4 }, { 42344, 10, -4 }, { 20425, 10, -4 }, { -18437, 10, -4 }, { -36357, 10, -4 }, { -40272, 10, -4 }, { -32345, 10, -4 }, { -23335, 10, -4 }, { -20893, 10, -4 }, { -38033, 10, -4 }, { -55376, 10, -4 }, { -51143, 10, -4 }, { -11626, 10, -4 }, { -10104, 10, -4 }, { -41811, 10, -4 }, { -24268, 10, -4 }, { -32375, 10, -4 }, { -6494, 10, -3 }, { -72579, 10, -4 }, { -60637, 10, -4 }, { 25233, 10, -4 }, { 39689, 10, -4 }, { 42921, 10, -4 }, { 50088, 10, -4 }, { 24959, 10, -4 } }, y { { -9201, 10, -4 }, { -7594, 10, -4 }, { 2812, 10, -3 }, { 18934, 10, -4 }, { 436, 10, -4 }, { -3217, 10, -4 }, { -11423, 10, -4 }, { 1374, 10, -3 }, { -547, 10, -3 }, { -10113, 10, -4 }, { 2558, 10, -3 }, { -9764, 10, -4 }, { -7972, 10, -4 }, { -7105, 10, -4 }, { 5168, 10, -4 }, { -18908, 10, -4 }, { 5666, 10, -4 }, { -18408, 10, -4 }, { -6122, 10, -4 }, { 17653, 10, -4 }, { 1901, 10, -4 }, { -12361, 10, -4 }, { 4515, 10, -4 }, { -12871, 10, -4 }, { -20548, 10, -4 }, { 1616, 10, -3 }, { 12771, 10, -4 }, { 3698, 10, -4 }, { -13243, 10, -4 }, { -1303, 10, -4 }, { -19029, 10, -4 }, { 24765, 10, -4 }, { 26446, 10, -4 }, { 34868, 10, -4 }, { -2141, 10, -4 }, { -11279, 10, -4 }, { -19155, 10, -4 }, { -28511, 10, -4 }, { 15063, 10, -4 }, { -27587, 10, -4 }, { -574, 10, -3 }, { 36482, 10, -4 } }, z { { 6651, 10, -4 }, { 24383, 10, -4 }, { 792, 10, -4 }, { 5575, 10, -4 }, { -1973, 10, -4 }, { -11306, 10, -4 }, { 7432, 10, -4 }, { 5429, 10, -4 }, { -39, 10, -2 }, { 15608, 10, -4 }, { -3826, 10, -4 }, { -13461, 10, -4 }, { 12398, 10, -4 }, { 2027, 10, -4 }, { -3001, 10, -4 }, { -2298, 10, -4 }, { -12741, 10, -4 }, { -12036, 10, -4 }, { -17257, 10, -4 }, { 1505, 10, -4 }, { -846, 10, -3 }, { -16802, 10, -4 }, { -18963, 10, -4 }, { 1449, 10, -3 }, { 1378, 10, -4 }, { 11462, 10, -4 }, { 12495, 10, -4 }, { 1155, 10, -4 }, { 3727, 10, -4 }, { 22101, 10, -4 }, { 21877, 10, -4 }, { -8963, 10, -4 }, { -11327, 10, -4 }, { 1972, 10, -4 }, { -21126, 10, -4 }, { -8007, 10, -4 }, { -18463, 10, -4 }, { 1722, 10, -4 }, { -17112, 10, -4 }, { -1556, 10, -3 }, { -24863, 10, -4 }, { 3845, 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 "0002D17000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 481712, 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 { 40661, 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 { "10498660 4 16950287329578908351", "10764073 3 17903880450657687712", "116883 192 17764603014643182702", "12730499 353 18186808010523824651", "13675066 3 11527951166749443411", "13965767 371 14346068789221592238", "14528608 73 17968086535151016031", "14863182 85 15482400785147287406", "15210252 30 16877666772597461836", "15885798 251 13901911128885584443", "1813 80 14333129702147089715", "18186145 218 17676502626553257658", "19784866 240 16845581893833308695", "20626108 58 18059008355217790350", "20645477 70 18271807955546733733", "20775438 99 17697287944942337903", "21864079 5 17896603886440804913", "221357 26 18411140221145400189", "23557571 272 17917129659707326185", "2871803 45 18333728039861287253", "3060560 45 18410571799340768910", "4028521 119 17822012016921758023", "46194498 28 18272655666137397012", "5281201 14 18272089383442314685", "6786 2 11336091030261680936", "9709674 26 18410576218809063481" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 38811, 10, -2 }, { 1097, 10, -2 }, { 237, 10, -2 }, { 162, 10, -2 }, { 125, 10, -1 }, { 168, 10, -2 }, { -38, 10, -2 }, { -259, 10, -2 }, { 679, 10, -2 }, { -81, 10, -2 }, { 6, 10, -2 }, { -48, 10, -2 }, { -61, 10, -2 }, { 4, 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 { 785914, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2262, 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, 398, 21, 282, 17, 317, 551, 11, 605, 48, 216, 83, 137, 645, 615, 94, 724, 89, 690, 460, 3, 555, 566, 147, 61, 173, 522, 82, 523, 249, 72, 762, 666, 70, 629, 356, 112, 738, 573, 528, 257, 233, 410, 35, 624, 101, 81, 697, 139, 23, 512, 374, 45, 590, 118, 227, 31, 78, 716, 479, 664, 80, 62, 722, 312, 5, 476, 508, 206, 2, 13, 143, 770, 474, 30, 275, 554, 255, 221, 354, 15, 705, 269, 579, 10, 74, 20, 766, 6, 69, 298, 338, 46, 491, 29, 109, 327, 444, 12, 202, 86, 138, 34, 557, 709, 149, 56, 103, 594, 38, 183, 159, 540, 611, 4, 59, 399, 52, 311, 350, 537, 730, 16, 688, 571, 36, 22, 273, 73, 155, 84, 333, 757, 401, 24, 642, 493, 247, 358, 395, 280, 328, 363, 65, 637, 326, 158, 314, 646, 510 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "18", "1 -0.43", "10 0.28", "13 0.63", "14 0.09", "15 0.09", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.63", "3 -0.65", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.5" } }, { 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 { "8", "1 11 hydrophobe", "1 12 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "3 3 4 20 anion", "5 5 6 7 8 9 hydrophobe", "6 14 15 16 17 18 19 rings" } } }, count { heavy-atom 20, 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 1 } } }