PC-Compounds ::= { { id { id cid 70527237 }, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20 }, aid2 { 9, 32, 18, 39, 21, 40, 5, 6, 28, 7, 9, 22, 8, 10, 23, 8, 24, 25, 26, 27, 11, 29, 12, 13, 14, 15, 16, 30, 17, 31, 18, 33, 19, 34, 20, 35, 20, 36, 21, 21, 37, 38 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 5, above 4, top 7, bottom 9, below 22, parity any, type tetrahedral }, tetrahedral { center 6, above 4, top 8, bottom 10, below 23, parity any, type tetrahedral }, tetrahedral { center 9, above 1, top 5, bottom 11, below 29, 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 { { -9727, 10, -4 }, { -50202, 10, -4 }, { -6172, 10, -3 }, { 13752, 10, -4 }, { 138, 10, -4 }, { 22535, 10, -4 }, { 2183, 10, -4 }, { 15098, 10, -4 }, { -9199, 10, -4 }, { 36304, 10, -4 }, { -23218, 10, -4 }, { 47394, 10, -4 }, { 37921, 10, -4 }, { -30373, 10, -4 }, { -29001, 10, -4 }, { 60103, 10, -4 }, { 50627, 10, -4 }, { -43308, 10, -4 }, { -41936, 10, -4 }, { 61718, 10, -4 }, { -49091, 10, -4 }, { -3254, 10, -4 }, { 23461, 10, -4 }, { 3515, 10, -4 }, { -6101, 10, -4 }, { 20713, 10, -4 }, { 12744, 10, -4 }, { 14527, 10, -4 }, { -5212, 10, -4 }, { 46258, 10, -4 }, { 2949, 10, -3 }, { -1704, 10, -3 }, { -25974, 10, -4 }, { -23549, 10, -4 }, { 68738, 10, -4 }, { 51885, 10, -4 }, { -46321, 10, -4 }, { 71611, 10, -4 }, { -44637, 10, -4 }, { -64051, 10, -4 } }, y { { 10508, 10, -4 }, { -18329, 10, -4 }, { -351, 10, -4 }, { -442, 10, -4 }, { -3106, 10, -4 }, { -9807, 10, -4 }, { -5217, 10, -4 }, { -13243, 10, -4 }, { 8444, 10, -4 }, { -3986, 10, -4 }, { 606, 10, -3 }, { -12408, 10, -4 }, { 9811, 10, -4 }, { -5156, 10, -4 }, { 15083, 10, -4 }, { -7032, 10, -4 }, { 15187, 10, -4 }, { -7349, 10, -4 }, { 12891, 10, -4 }, { 6766, 10, -4 }, { 1675, 10, -4 }, { -12409, 10, -4 }, { -18914, 10, -4 }, { 4322, 10, -4 }, { -10584, 10, -4 }, { -10897, 10, -4 }, { -23955, 10, -4 }, { -17, 10, -2 }, { 17719, 10, -4 }, { -23175, 10, -4 }, { 16651, 10, -4 }, { 16628, 10, -4 }, { -12161, 10, -4 }, { 23863, 10, -4 }, { -1359, 10, -3 }, { 25927, 10, -4 }, { 20001, 10, -4 }, { 10952, 10, -4 }, { -23426, 10, -4 }, { 6894, 10, -4 } }, z { { 22219, 10, -4 }, { 659, 10, -3 }, { -11206, 10, -4 }, { 9585, 10, -4 }, { 4933, 10, -4 }, { 2384, 10, -4 }, { -9974, 10, -4 }, { -10617, 10, -4 }, { 8099, 10, -4 }, { 164, 10, -4 }, { 2949, 10, -4 }, { -632, 10, -4 }, { -1087, 10, -4 }, { 7143, 10, -4 }, { -598, 10, -3 }, { -2679, 10, -4 }, { -3134, 10, -4 }, { 2409, 10, -4 }, { -10715, 10, -4 }, { -393, 10, -3 }, { -6519, 10, -4 }, { 968, 10, -3 }, { 8456, 10, -4 }, { -15238, 10, -4 }, { -14702, 10, -4 }, { -19724, 10, -4 }, { -10782, 10, -4 }, { 19663, 10, -4 }, { 3788, 10, -4 }, { 307, 10, -4 }, { -706, 10, -4 }, { 24127, 10, -4 }, { 14194, 10, -4 }, { -9339, 10, -4 }, { -3307, 10, -4 }, { -4152, 10, -4 }, { -17667, 10, -4 }, { -5536, 10, -4 }, { 12725, 10, -4 }, { -17262, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0434290500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 52534, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 45678, 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 { "10 15 18336537322873517600", "10090160 65 18131634461059620630", "10366900 7 17418371389633303475", "10595046 47 18259421918579145930", "11045977 3 18040437719846117344", "11089746 13 16226048912047092580", "11128504 68 16845572045795084744", "11287383 113 18408042918327744726", "11401426 45 16008468728768235623", "11646440 116 16153718583148931693", "11963148 33 17131541804106753350", "12107183 9 17394437005918892320", "12166972 35 18410017650139353388", "12236239 1 18060420188440270992", "128620 24 17560803208216290580", "13533116 47 16153975860548538968", "13583140 156 18187091675933512018", "13862211 1 17203888552680560590", "14123256 10 18202562890793631333", "14251764 18 10809349931846751877", "14251764 38 17967540068633828436", "14466204 15 13118268249123849191", "14528608 73 18040716974377431510", "14573314 32 17748829596729243926", "14787075 74 18201438111847268851", "15142383 8 10159707871694927882", "15209289 33 14979953675089237559", "15348495 7 9799395729291975870", "15537594 2 16343698820566046831", "15961568 22 17749394793178136572", "17834072 33 18408322190128774294", "17844677 252 18335709321112224764", "1813 80 15769781268401102505", "18222031 100 16917058967116553451", "19489759 90 17385443219525191225", "200 152 17988923344783934801", "20197701 30 18260829302216852890", "21267235 1 16128653085563727031", "22950370 63 13686300175416490864", "23035841 295 16845289445294024871", "23402539 116 15791733005496771535", "23522609 53 15122965030979631642", "23557571 272 18335420119447306685", "23559900 14 18260824938392553305", "23569943 247 16010420237601349354", "2767999 5 15502373422097063012", "300161 21 16877937226788056875", "314173 85 15195565693208631977", "329604 57 18273497870659354104", "34797466 226 18410860957865707644", "351380 180 17821449066878815484", "351380 3 16415477146971473684", "3545911 37 17895194381094807973", "4072396 5 13623523559223838088", "4073 2 17603592941137270090", "4325135 7 18343581849909778861", "441001 317 17967250880027118061", "474229 33 18201722859736862846", "5283173 99 18114176385305861533", "5385378 56 13768195039880207617", "542803 24 18343022168299940313", "5486654 2 17775286075238936495", "5924683 9 8718242643092270737", "6669772 16 17628344180682419048", "67856867 119 17531817977190121109", "7495541 125 18060416954176890714", "9971528 1 16226048851843924766" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40958, 10, -2 }, { 1509, 10, -2 }, { 151, 10, -2 }, { 117, 10, -2 }, { 385, 10, -2 }, { 6, 10, -2 }, { 28, 10, -2 }, { 25, 10, -2 }, { -341, 10, -2 }, { 0, 10, 0 }, { -8, 10, -2 }, { -82, 10, -2 }, { 15, 10, -2 }, { 56, 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 { 884789, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2252, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 286, 244, 171, 80, 243, 224, 105, 127, 194, 150, 20, 246, 26, 289, 18, 30, 233, 272, 103, 152, 182, 249, 107, 229, 292, 197, 157, 111, 60, 55, 298, 170, 23, 215, 165, 31, 293, 262, 294, 192, 118, 123, 83, 267, 78, 7, 273, 269, 291, 285, 77, 176, 164, 280, 40, 19, 117, 210, 112, 203, 189, 46, 87, 143, 219, 85, 79, 84, 283, 138, 145, 202, 149, 29, 135, 86, 136, 132, 147, 186, 205, 142, 3, 137, 241, 49, 236, 41, 96, 200, 71, 151, 69, 76, 234, 214, 250, 122, 271, 230, 99, 284, 177, 172, 88, 36, 270, 235, 279, 101, 184, 81, 48, 255, 187, 282, 43, 256, 93, 27, 33, 228, 21, 257, 54, 207, 73, 239, 10, 276, 263, 161, 188, 266, 277, 74, 155, 247, 166, 82, 287, 296, 8, 58, 259, 24, 158, 125, 102, 179, 116, 98, 50, 108, 212, 14, 193, 248, 91, 232, 278, 144, 222, 163, 92, 209, 175, 16, 148, 44, 133, 89, 97, 59, 4, 139, 167, 162, 268, 104, 264, 75, 190, 35, 221, 45, 238, 220, 275, 251, 146, 62, 6, 115, 199, 290, 51, 13, 274, 134, 217, 94, 37, 126, 42, 218, 106, 119, 61, 67, 56, 265, 110, 245, 211, 34, 169, 38, 288, 57, 72, 12, 9, 295, 183, 53, 253, 128, 2, 66, 25, 121, 226, 154, 28, 131, 129, 174, 231, 180, 300, 90, 156, 168, 141, 181, 70, 297, 252, 185, 240, 64, 5, 159, 196, 52, 100, 47, 223, 225, 173, 32, 130, 15, 65, 216, 206, 258, 254, 124, 191, 208, 120, 198, 95, 260, 237, 68, 39, 242, 227, 281, 22, 160, 153, 213, 195, 201, 140, 178, 204, 261, 114, 109, 11, 63, 299, 17, 113 } } } } }, 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 -0.68", "10 -0.14", "11 -0.14", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.08", "19 -0.15", "2 -0.53", "20 -0.15", "21 0.08", "28 0.36", "3 -0.53", "30 0.15", "31 0.15", "32 0.4", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.45", "4 -0.9", "40 0.45", "5 0.27", "6 0.41", "9 0.42" } }, { 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 { 4, 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 { "9", "1 1 acceptor", "1 1 donor", "1 2 donor", "1 3 donor", "1 4 cation", "1 4 donor", "5 4 5 6 7 8 rings", "6 10 12 13 16 17 20 rings", "6 11 14 15 18 19 21 rings" } } }, count { heavy-atom 21, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 10 } } }