PC-Compounds ::= { { id { id cid 58715606 }, 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 }, element { cl, o, o, o, o, o, o, 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, 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, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 17, 17, 18, 18, 19, 20, 20, 20, 21, 21, 22, 24, 24, 24, 25, 26, 26, 28, 28, 28, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 32, 33, 33, 33 }, aid2 { 29, 16, 30, 22, 31, 23, 32, 19, 27, 33, 25, 9, 19, 20, 10, 12, 34, 11, 35, 36, 13, 37, 38, 14, 17, 15, 18, 15, 21, 16, 22, 25, 39, 23, 40, 24, 41, 42, 43, 26, 44, 23, 28, 45, 46, 27, 27, 47, 29, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63 }, order { single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 8, top 10, bottom 12, below 34, parity clockwise, 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 }, conformers { { x { { -6254, 10, -4 }, { 16152, 10, -4 }, { 42589, 10, -4 }, { 52234, 10, -4 }, { -28353, 10, -4 }, { -39905, 10, -4 }, { -40545, 10, -4 }, { -17951, 10, -4 }, { -7936, 10, -4 }, { -2679, 10, -4 }, { 7473, 10, -4 }, { -12936, 10, -4 }, { 1687, 10, -3 }, { -258, 10, -3 }, { 11917, 10, -4 }, { 20625, 10, -4 }, { -2542, 10, -3 }, { 30452, 10, -4 }, { -19686, 10, -4 }, { -26807, 10, -4 }, { -4928, 10, -4 }, { 34129, 10, -4 }, { 39032, 10, -4 }, { -10069, 10, -4 }, { -31961, 10, -4 }, { -17481, 10, -4 }, { -29311, 10, -4 }, { -12631, 10, -4 }, { -3167, 10, -4 }, { 1132, 10, -3 }, { 49016, 10, -4 }, { 56129, 10, -4 }, { -47339, 10, -4 }, { 452, 10, -4 }, { -10641, 10, -4 }, { 1987, 10, -4 }, { 2249, 10, -4 }, { 1311, 10, -3 }, { -3221, 10, -3 }, { 34368, 10, -4 }, { -30392, 10, -4 }, { -35619, 10, -4 }, { -21623, 10, -4 }, { 352, 10, -3 }, { 164, 10, -4 }, { -11033, 10, -4 }, { -16693, 10, -4 }, { -11706, 10, -4 }, { -22991, 10, -4 }, { -4272, 10, -4 }, { 724, 10, -3 }, { 7995, 10, -4 }, { 19284, 10, -4 }, { 2826, 10, -4 }, { 55377, 10, -4 }, { 41625, 10, -4 }, { 55299, 10, -4 }, { 53874, 10, -4 }, { 51074, 10, -4 }, { 66921, 10, -4 }, { -55668, 10, -4 }, { -51544, 10, -4 }, { -41265, 10, -4 } }, y { { -61831, 10, -4 }, { 11159, 10, -4 }, { 5546, 10, -4 }, { 2601, 10, -4 }, { -37072, 10, -4 }, { 35777, 10, -4 }, { 8436, 10, -4 }, { -16769, 10, -4 }, { -6637, 10, -4 }, { -1256, 10, -4 }, { 10232, 10, -4 }, { 4117, 10, -4 }, { 9229, 10, -4 }, { 13782, 10, -4 }, { 10864, 10, -4 }, { 9515, 10, -4 }, { 3789, 10, -4 }, { 643, 10, -3 }, { -28683, 10, -4 }, { -14061, 10, -4 }, { 26165, 10, -4 }, { 6729, 10, -4 }, { 5215, 10, -4 }, { -30837, 10, -4 }, { 12866, 10, -4 }, { 32816, 10, -4 }, { 27419, 10, -4 }, { -44025, 10, -4 }, { -46321, 10, -4 }, { -463, 10, -4 }, { 17449, 10, -4 }, { -11111, 10, -4 }, { 3893, 10, -3 }, { -11722, 10, -4 }, { 2496, 10, -4 }, { -9632, 10, -4 }, { 1988, 10, -3 }, { 10498, 10, -4 }, { -4246, 10, -4 }, { 5153, 10, -4 }, { -3728, 10, -4 }, { -20542, 10, -4 }, { -16306, 10, -4 }, { 32724, 10, -4 }, { -31074, 10, -4 }, { -22516, 10, -4 }, { 43684, 10, -4 }, { -52347, 10, -4 }, { -44182, 10, -4 }, { -38399, 10, -4 }, { -46408, 10, -4 }, { 2467, 10, -4 }, { -7903, 10, -4 }, { -4815, 10, -4 }, { 14894, 10, -4 }, { 24838, 10, -4 }, { 21661, 10, -4 }, { -16082, 10, -4 }, { -16256, 10, -4 }, { -11552, 10, -4 }, { 45389, 10, -4 }, { 29928, 10, -4 }, { 44405, 10, -4 } }, z { { 28296, 10, -4 }, { 20529, 10, -4 }, { 1627, 10, -3 }, { -9467, 10, -4 }, { -13153, 10, -4 }, { 12072, 10, -4 }, { 17102, 10, -4 }, { -17814, 10, -4 }, { -15155, 10, -4 }, { -28653, 10, -4 }, { -28061, 10, -4 }, { -5311, 10, -4 }, { -16309, 10, -4 }, { -111, 10, -3 }, { -3187, 10, -4 }, { 773, 10, -3 }, { -25, 10, -3 }, { -18257, 10, -4 }, { -10564, 10, -4 }, { -29129, 10, -4 }, { 3643, 10, -4 }, { 5632, 10, -4 }, { -7324, 10, -4 }, { 106, 10, -3 }, { 9492, 10, -4 }, { 5895, 10, -4 }, { 8921, 10, -4 }, { 8419, 10, -4 }, { 20156, 10, -4 }, { 272, 10, -2 }, { 20766, 10, -4 }, { -9929, 10, -4 }, { 49, 10, -3 }, { -10317, 10, -4 }, { -3517, 10, -3 }, { -34036, 10, -4 }, { -27605, 10, -4 }, { -37473, 10, -4 }, { -2978, 10, -4 }, { -28322, 10, -4 }, { -289, 10, -2 }, { -2873, 10, -3 }, { -38496, 10, -4 }, { 5824, 10, -4 }, { -2836, 10, -4 }, { 8103, 10, -4 }, { 5918, 10, -4 }, { 132, 10, -3 }, { 12044, 10, -4 }, { 27624, 10, -4 }, { 16774, 10, -4 }, { 37196, 10, -4 }, { 28221, 10, -4 }, { 21852, 10, -4 }, { 29285, 10, -4 }, { 24019, 10, -4 }, { 12855, 10, -4 }, { -441, 10, -4 }, { -18162, 10, -4 }, { -11628, 10, -4 }, { 3433, 10, -4 }, { -4132, 10, -4 }, { -6803, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "037FEDD600000018" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1525479, 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 { 45707, 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 { "10305334 12 17124458681470067730", "107951 10 18340780234152851686", "11421498 54 16892332307664679702", "11578080 2 14043162105791523997", "12156800 1 16376412607118237498", "12160290 23 17986696915912091117", "12596599 1 17969212516382493534", "12788726 201 18195527214961813045", "131258 38 16671930812568961419", "133893 2 17760347921770460639", "14028597 1 18125125365551050895", "17974551 9 18201722825820087030", "18603816 31 18041567954151013290", "20600515 1 17830428919759998989", "20775530 9 16960134787799433258", "21033648 29 18057880247661276416", "21049683 118 17914873384184667233", "22956985 138 17610355844081611139", "23419403 2 17035275988077493829", "23559900 14 17060061403009122068", "23569943 247 13396965761407119852", "24893989 43 14800477235291863625", "3383291 50 16913701991088639622", "35225 105 18131627889933575291", "376196 1 17345191103987210253", "58260988 647 11834573962424627096", "59444896 2 17838588116988969231", "81228 2 18058436768190346189" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 6408, 10, -1 }, { 816, 10, -2 }, { 636, 10, -2 }, { 304, 10, -2 }, { 838, 10, -2 }, { 1199, 10, -2 }, { 66, 10, -2 }, { -588, 10, -2 }, { -118, 10, -2 }, { -794, 10, -2 }, { -534, 10, -2 }, { 28, 10, -2 }, { 141, 10, -2 }, { -122, 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 { 1342473, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3625, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 24, 13, 41, 72, 65, 27, 64, 49, 3, 60, 52, 70, 9, 36, 71, 23, 76, 6, 42, 43, 28, 19, 39, 68, 53, 33, 55, 66, 57, 73, 35, 16, 59, 29, 1, 5, 17, 74, 51, 38, 48, 34, 7, 44, 12, 50, 15, 18, 63, 75, 32, 69, 26, 54, 46, 58, 25, 40, 20, 56, 8, 67, 45, 61, 2, 37, 4, 47, 22, 62, 14, 31, 10, 21, 11, 30 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.29", "11 0.14", "12 -0.14", "13 -0.14", "14 -0.03", "15 0.03", "16 0.08", "17 -0.14", "18 -0.15", "19 0.57", "2 -0.36", "20 0.3", "21 -0.15", "22 0.08", "23 0.08", "24 0.06", "25 0.54", "26 -0.15", "27 0.09", "29 0.29", "3 -0.36", "30 0.28", "31 0.28", "32 0.28", "33 0.28", "39 0.15", "4 -0.36", "40 0.15", "44 0.15", "47 0.15", "5 -0.57", "6 -0.36", "7 -0.57", "8 -0.66", "9 0.44" } }, { 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 { 96, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "6 13 15 16 18 22 23 rings", "7 12 14 17 21 25 26 27 rings", "7 9 10 11 12 13 14 15 rings" } } }, count { heavy-atom 33, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }