PC-Compounds ::= { { id { id cid 25015677 }, 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, 66, 67, 68, 69, 70, 71, 72, 73, 74 }, element { f, f, o, o, o, n, n, n, n, 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, 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, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 25, 25, 26, 26, 28, 29, 29, 29, 31, 31, 31, 32, 33, 33, 34, 34, 35, 35, 36, 36, 38, 39, 39, 39 }, aid2 { 20, 20, 27, 32, 37, 39, 13, 18, 19, 25, 26, 29, 24, 27, 31, 19, 30, 21, 32, 60, 28, 30, 30, 34, 68, 14, 15, 40, 16, 41, 42, 17, 43, 44, 17, 45, 46, 47, 48, 20, 49, 50, 24, 27, 22, 23, 51, 25, 52, 53, 26, 54, 55, 28, 56, 57, 58, 59, 61, 62, 63, 64, 65, 66, 67, 33, 35, 36, 37, 38, 37, 69, 38, 70, 71, 72, 73, 74 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, 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, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single } }, 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, 66, 67, 68, 69, 70, 71, 72, 73, 74 }, conformers { { x { { -53629, 10, -4 }, { -46146, 10, -4 }, { -67438, 10, -4 }, { 54789, 10, -4 }, { 12238, 10, -4 }, { -28907, 10, -4 }, { 62671, 10, -4 }, { -55077, 10, -4 }, { -18905, 10, -4 }, { 48532, 10, -4 }, { -3167, 10, -3 }, { -8389, 10, -4 }, { -16636, 10, -4 }, { -16613, 10, -4 }, { -15075, 10, -4 }, { -6049, 10, -4 }, { -5051, 10, -4 }, { -34874, 10, -4 }, { -30214, 10, -4 }, { -48184, 10, -4 }, { 61869, 10, -4 }, { 61818, 10, -4 }, { 68102, 10, -4 }, { -42784, 10, -4 }, { 55775, 10, -4 }, { 61854, 10, -4 }, { -57694, 10, -4 }, { -42707, 10, -4 }, { 57139, 10, -4 }, { -2025, 10, -3 }, { -65647, 10, -4 }, { 45819, 10, -4 }, { 3188, 10, -3 }, { 5141, 10, -4 }, { 28602, 10, -4 }, { 21789, 10, -4 }, { 15233, 10, -4 }, { 842, 10, -3 }, { 10268, 10, -4 }, { -7913, 10, -4 }, { -26192, 10, -4 }, { -14295, 10, -4 }, { -24589, 10, -4 }, { -11509, 10, -4 }, { -8686, 10, -4 }, { 3633, 10, -4 }, { 5111, 10, -4 }, { -7167, 10, -4 }, { -27893, 10, -4 }, { -36703, 10, -4 }, { 67959, 10, -4 }, { 72137, 10, -4 }, { 56262, 10, -4 }, { 67086, 10, -4 }, { 78864, 10, -4 }, { 56835, 10, -4 }, { 45022, 10, -4 }, { 51441, 10, -4 }, { 67315, 10, -4 }, { 40976, 10, -4 }, { -51861, 10, -4 }, { 62608, 10, -4 }, { 582, 10, -2 }, { 4653, 10, -3 }, { -7077, 10, -3 }, { -61401, 10, -4 }, { -73062, 10, -4 }, { -9919, 10, -4 }, { 36371, 10, -4 }, { 23926, 10, -4 }, { 959, 10, -4 }, { 2025, 10, -4 }, { 19437, 10, -4 }, { 7743, 10, -4 } }, y { { -26612, 10, -4 }, { -6384, 10, -4 }, { -1935, 10, -3 }, { 2325, 10, -3 }, { 45861, 10, -4 }, { -12796, 10, -4 }, { -31184, 10, -4 }, { 52, 10, -4 }, { 8661, 10, -4 }, { 938, 10, -4 }, { 28883, 10, -4 }, { 29604, 10, -4 }, { -1765, 10, -3 }, { -32815, 10, -4 }, { -13063, 10, -4 }, { -35613, 10, -4 }, { -22897, 10, -4 }, { -21265, 10, -4 }, { 1096, 10, -4 }, { -16426, 10, -4 }, { -4498, 10, -4 }, { -17392, 10, -4 }, { -7074, 10, -4 }, { 7268, 10, -4 }, { -29158, 10, -4 }, { -19186, 10, -4 }, { -12241, 10, -4 }, { 21214, 10, -4 }, { -42766, 10, -4 }, { 22036, 10, -4 }, { 6162, 10, -4 }, { 14635, 10, -4 }, { 18517, 10, -4 }, { 25963, 10, -4 }, { 30444, 10, -4 }, { 10313, 10, -4 }, { 34168, 10, -4 }, { 14037, 10, -4 }, { 45268, 10, -4 }, { -14653, 10, -4 }, { -36617, 10, -4 }, { -37973, 10, -4 }, { -13772, 10, -4 }, { -2762, 10, -4 }, { -44335, 10, -4 }, { -37698, 10, -4 }, { -18832, 10, -4 }, { -24846, 10, -4 }, { -22215, 10, -4 }, { -31369, 10, -4 }, { 2969, 10, -4 }, { -19896, 10, -4 }, { -1593, 10, -3 }, { 1757, 10, -4 }, { -8861, 10, -4 }, { -38148, 10, -4 }, { -27583, 10, -4 }, { -16982, 10, -4 }, { -20878, 10, -4 }, { -5712, 10, -4 }, { 26982, 10, -4 }, { -44594, 10, -4 }, { -51819, 10, -4 }, { -41461, 10, -4 }, { 13752, 10, -4 }, { 10621, 10, -4 }, { -1279, 10, -4 }, { 39516, 10, -4 }, { 36911, 10, -4 }, { 1154, 10, -4 }, { 761, 10, -3 }, { 38511, 10, -4 }, { 42003, 10, -4 }, { 55304, 10, -4 } }, z { { -21735, 10, -4 }, { -23414, 10, -4 }, { -886, 10, -4 }, { -727, 10, -3 }, { 852, 10, -3 }, { 1133, 10, -4 }, { 293, 10, -3 }, { 2634, 10, -4 }, { -61, 10, -3 }, { -8105, 10, -4 }, { 777, 10, -4 }, { -1511, 10, -4 }, { 6893, 10, -4 }, { 8181, 10, -4 }, { 21315, 10, -4 }, { 18818, 10, -4 }, { 27263, 10, -4 }, { -9149, 10, -4 }, { 148, 10, -4 }, { -14436, 10, -4 }, { -9365, 10, -4 }, { -17611, 10, -4 }, { 4374, 10, -4 }, { 1199, 10, -4 }, { -9882, 10, -4 }, { 11368, 10, -4 }, { -3473, 10, -4 }, { 1638, 10, -4 }, { 9946, 10, -4 }, { -363, 10, -4 }, { 10699, 10, -4 }, { -7126, 10, -4 }, { -566, 10, -3 }, { -2851, 10, -4 }, { 789, 10, -4 }, { -10704, 10, -4 }, { 2192, 10, -4 }, { -9297, 10, -4 }, { 2263, 10, -3 }, { 913, 10, -4 }, { 11962, 10, -4 }, { -1194, 10, -4 }, { 26749, 10, -4 }, { 22275, 10, -4 }, { 24886, 10, -4 }, { 1412, 10, -3 }, { 26644, 10, -4 }, { 37825, 10, -4 }, { -17566, 10, -4 }, { -5365, 10, -4 }, { -14603, 10, -4 }, { -20402, 10, -4 }, { -26953, 10, -4 }, { 10797, 10, -4 }, { 313, 10, -3 }, { -16081, 10, -4 }, { -836, 10, -3 }, { 14059, 10, -4 }, { 20729, 10, -4 }, { -6849, 10, -4 }, { 2528, 10, -4 }, { 19263, 10, -4 }, { 3865, 10, -4 }, { 12372, 10, -4 }, { 4706, 10, -4 }, { 19749, 10, -4 }, { 1375, 10, -3 }, { 87, 10, -4 }, { 4797, 10, -4 }, { -16137, 10, -4 }, { -13847, 10, -4 }, { 25121, 10, -4 }, { 27638, 10, -4 }, { 2616, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "017DB57D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1446023, 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 { 60912, 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 { "10074138 170 15825761026762462696", "10305334 12 17691408512618039476", "117089 54 17768264414577190646", "12107183 9 18130240280706302585", "12128747 34 18261956361806602542", "13782708 43 18333449845849201013", "14040221 126 17259037019484126135", "14068700 675 18131350821176604800", "14394314 77 18338519634226022696", "15001296 14 18040434425780346458", "15183329 4 18260832600893913946", "15351339 4 18187079517060659770", "15361156 5 18125456429957079757", "15927050 60 17976257933327369773", "16067689 302 18262245542161098035", "16628084 112 18188211991971217956", "17627616 140 17970062236453770874", "18393751 57 16405037559567147577", "19311894 1 18268712710098424408", "19315092 285 16771266079031734189", "19958102 18 18040150738441719822", "20775438 99 17693350636341442495", "21458453 9 11095876086212961878", "21792938 131 18336255800288085571", "23559900 14 17975975680750672797", "23569943 247 18409168792713295243", "32027 91 18343291583383822877", "3383291 50 18334015007742759794", "3729539 64 18186798075926936635", "4015057 19 18340487888524269788", "4073 2 18119536676759654312", "45266715 3 18048294928395593214", "50080093 196 17176304885764237042", "6201320 77 17461757088195057203" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 73558, 10, -2 }, { 1788, 10, -2 }, { 596, 10, -2 }, { 183, 10, -2 }, { 1028, 10, -2 }, { 199, 10, -2 }, { 47, 10, -2 }, { -1343, 10, -2 }, { -487, 10, -2 }, { 435, 10, -2 }, { 254, 10, -2 }, { -43, 10, -2 }, { -1, 10, 0 }, { -139, 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 { 158081, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4045, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 87, 10, 95, 62, 69, 20, 43, 17, 131, 132, 137, 98, 7, 48, 61, 92, 124, 54, 65, 129, 133, 135, 14, 41, 27, 73, 25, 35, 81, 31, 57, 56, 49, 90, 118, 12, 104, 52, 121, 89, 76, 36, 44, 115, 33, 67, 107, 101, 50, 13, 79, 18, 2, 8, 22, 116, 60, 110, 80, 99, 58, 86, 111, 63, 28, 39, 71, 119, 29, 88, 112, 42, 134, 100, 109, 19, 117, 78, 68, 83, 15, 16, 53, 26, 97, 66, 91, 45, 5, 72, 106, 32, 105, 82, 30, 3, 24, 122, 74, 113, 85, 136, 70, 23, 127, 128, 96, 59, 21, 64, 94, 46, 4, 11, 130, 9, 102, 47, 40, 37, 34, 120, 75, 123, 38, 55, 93, 125, 51, 114, 6, 126, 84, 77, 103, 108 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.34", "10 -0.73", "11 -0.62", "12 -0.6", "13 0.37", "18 0.37", "19 0.41", "2 -0.34", "20 0.74", "21 0.3", "24 0.12", "25 0.27", "26 0.27", "27 0.57", "28 0.16", "29 0.27", "3 -0.57", "30 0.72", "31 0.3", "32 0.54", "33 0.09", "34 0.1", "35 -0.15", "36 -0.15", "37 0.08", "38 -0.15", "39 0.28", "4 -0.57", "5 -0.36", "6 -0.84", "60 0.37", "61 0.15", "68 0.4", "69 0.15", "7 -0.81", "70 0.15", "71 0.15", "8 -0.48", "9 -0.62" } }, { 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 { "12", "1 10 donor", "1 12 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 cation", "4 9 11 12 30 cation", "5 13 14 15 16 17 rings", "6 33 34 35 36 37 38 rings", "6 7 21 22 23 25 26 rings", "6 9 11 19 24 28 30 rings", "7 6 8 18 19 20 24 27 rings" } } }, count { heavy-atom 39, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 7 } } }