PC-Compounds ::= { { id { id cid 49795600 }, 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 { f, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 11, 11, 13, 13, 14, 14, 15, 16, 16, 16, 17, 17, 18, 18, 19, 20, 21, 21, 22, 23, 23, 24, 24, 25 }, aid2 { 20, 8, 10, 12, 19, 25, 12, 16, 30, 10, 15, 8, 9, 26, 27, 12, 28, 10, 11, 13, 14, 17, 18, 15, 29, 31, 19, 32, 33, 20, 34, 21, 35, 23, 22, 22, 36, 37, 24, 38, 25, 39, 40 }, order { single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 8, above 2, top 7, bottom 12, below 28, 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 { { 16469, 10, -4 }, { -1287, 10, -4 }, { -23544, 10, -4 }, { -32672, 10, -4 }, { -27159, 10, -4 }, { 16007, 10, -4 }, { 2666, 10, -4 }, { -7085, 10, -4 }, { 11793, 10, -4 }, { 927, 10, -3 }, { 22108, 10, -4 }, { -20016, 10, -4 }, { 25338, 10, -4 }, { 29424, 10, -4 }, { 26034, 10, -4 }, { -40047, 10, -4 }, { 19223, 10, -4 }, { 34572, 10, -4 }, { -38797, 10, -4 }, { 22341, 10, -4 }, { 3769, 10, -3 }, { 31574, 10, -4 }, { -4265, 10, -3 }, { -38637, 10, -4 }, { -32616, 10, -4 }, { -2037, 10, -4 }, { 8082, 10, -4 }, { -9368, 10, -4 }, { 37644, 10, -4 }, { -23285, 10, -4 }, { 31547, 10, -4 }, { -45331, 10, -4 }, { -45804, 10, -4 }, { 11995, 10, -4 }, { 39427, 10, -4 }, { 44878, 10, -4 }, { 33998, 10, -4 }, { -47715, 10, -4 }, { -39962, 10, -4 }, { -28022, 10, -4 } }, y { { 40359, 10, -4 }, { -33176, 10, -4 }, { -24161, 10, -4 }, { 18643, 10, -4 }, { -9347, 10, -4 }, { -3388, 10, -3 }, { -10614, 10, -4 }, { -22428, 10, -4 }, { -14347, 10, -4 }, { -27234, 10, -4 }, { -7348, 10, -4 }, { -18852, 10, -4 }, { 6173, 10, -4 }, { -13703, 10, -4 }, { -26786, 10, -4 }, { -4362, 10, -4 }, { 16954, 10, -4 }, { 8444, 10, -4 }, { 797, 10, -3 }, { 30005, 10, -4 }, { 21497, 10, -4 }, { 32277, 10, -4 }, { 1098, 10, -3 }, { 2436, 10, -3 }, { 28573, 10, -4 }, { -864, 10, -4 }, { -10632, 10, -4 }, { -26198, 10, -4 }, { -8738, 10, -4 }, { -5618, 10, -4 }, { -32028, 10, -4 }, { -12202, 10, -4 }, { -205, 10, -3 }, { 15363, 10, -4 }, { 154, 10, -4 }, { 23268, 10, -4 }, { 4244, 10, -3 }, { 4372, 10, -4 }, { 30202, 10, -4 }, { 37843, 10, -4 } }, z { { 8417, 10, -4 }, { -4883, 10, -4 }, { 4645, 10, -4 }, { -6016, 10, -4 }, { -12946, 10, -4 }, { 11419, 10, -4 }, { -13257, 10, -4 }, { -1258, 10, -3 }, { -2269, 10, -4 }, { 1893, 10, -4 }, { 3624, 10, -4 }, { -5853, 10, -4 }, { -32, 10, -3 }, { 13644, 10, -4 }, { 17124, 10, -4 }, { -8718, 10, -4 }, { 608, 10, -3 }, { -10526, 10, -4 }, { -246, 10, -4 }, { 2274, 10, -4 }, { -14332, 10, -4 }, { -7932, 10, -4 }, { 12611, 10, -4 }, { 14887, 10, -4 }, { 3258, 10, -4 }, { -11724, 10, -4 }, { -22776, 10, -4 }, { -22623, 10, -4 }, { 18714, 10, -4 }, { -21566, 10, -4 }, { 24867, 10, -4 }, { -3188, 10, -4 }, { -17738, 10, -4 }, { 14047, 10, -4 }, { -15622, 10, -4 }, { -22279, 10, -4 }, { -10893, 10, -4 }, { 195, 10, -2 }, { 23878, 10, -4 }, { 151, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02F7D21000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 571236, 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 { 35637, 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 { "10006869 2 18266739272043260227", "10291535 26 17472984381667736192", "10483366 6 17767999470512331790", "10498660 4 17979907538630939207", "10811444 77 17616245889423389693", "10940486 97 18059283258789459710", "1100329 8 18410013209200574448", "12156800 1 15886947628628331345", "12422481 6 17904731455282298010", "12633257 1 18192147092985238131", "12788726 201 17471854079112953272", "12978246 48 18126568921133974449", "13122387 1 17981047414483318561", "13583140 156 17823981139442248467", "13878862 14 17898535797311532487", "14117953 113 17621319031351056749", "14123250 116 18269274732628462389", "14251757 17 17558583324357557604", "14466204 15 18410846677590156200", "14790565 3 18408039633184483772", "14955137 171 18263925445688490498", "15003188 8 17477187346295105065", "151778 21 18339090285092644473", "15475509 8 18269563741637628710", "15475509 84 16028169426423722075", "1601671 61 18196932171985175934", "17093844 170 16826143339771212136", "17921350 177 17463960268452020973", "20465049 17 18268454393632158068", "20739085 24 18121489164433866626", "21665062 11 18122062000974404035", "21860390 5 17983570806521876967", "21864079 5 18343021099238062655", "22749437 52 17986380097643908617", "235170 7 13109806403647199609", "2637199 183 18340499936113218308", "3052486 1 17258790217735015574", "38570 142 18190201090627176124", "392239 28 17975985572281427723", "469060 322 17608941116176493515", "474 4 18268707213125282607", "474144 1 18338802204092170913", "5048184 11 18413113857444896973", "5081480 168 17055314750348703207", "57091435 65 18336551491047447588", "5895379 119 18131628993687188480", "66674814 147 16820784337309521685", "7097593 13 18191011322980467811" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47964, 10, -2 }, { 806, 10, -2 }, { 52, 10, -1 }, { 149, 10, -2 }, { 714, 10, -2 }, { 115, 10, -2 }, { -14, 10, -2 }, { 57, 10, -1 }, { -63, 10, -2 }, { -246, 10, -2 }, { -84, 10, -2 }, { -2, 10, -1 }, { -27, 10, -2 }, { -27, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1066045, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2578, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 273, 120, 245, 42, 262, 211, 264, 13, 149, 126, 214, 163, 189, 169, 100, 242, 170, 98, 221, 84, 231, 259, 190, 81, 165, 105, 154, 41, 179, 184, 141, 249, 219, 124, 116, 97, 209, 78, 254, 188, 131, 279, 143, 136, 263, 127, 270, 243, 34, 25, 122, 275, 197, 46, 80, 110, 191, 240, 129, 241, 88, 111, 90, 14, 203, 94, 86, 207, 119, 117, 162, 115, 160, 112, 35, 10, 248, 277, 30, 128, 228, 250, 255, 76, 246, 7, 171, 61, 239, 142, 36, 261, 151, 29, 79, 152, 232, 283, 153, 68, 33, 139, 166, 157, 195, 39, 73, 135, 235, 180, 272, 47, 147, 148, 118, 216, 193, 177, 155, 21, 24, 62, 144, 74, 244, 276, 125, 72, 173, 140, 223, 109, 251, 266, 82, 159, 50, 218, 18, 138, 236, 66, 167, 280, 274, 204, 22, 56, 176, 252, 269, 213, 102, 227, 107, 185, 106, 183, 38, 108, 28, 95, 156, 175, 104, 99, 17, 101, 192, 51, 26, 146, 32, 285, 49, 83, 205, 23, 168, 96, 137, 194, 145, 161, 260, 59, 85, 222, 271, 200, 15, 48, 67, 60, 187, 31, 237, 282, 16, 253, 45, 265, 54, 229, 210, 202, 6, 77, 123, 215, 91, 19, 53, 158, 284, 3, 2, 134, 208, 27, 256, 206, 220, 201, 43, 4, 103, 65, 224, 164, 64, 75, 182, 281, 113, 186, 71, 217, 11, 267, 70, 89, 172, 150, 286, 258, 57, 37, 20, 247, 268, 8, 114, 181, 230, 130, 199, 93, 55, 44, 233, 63, 234, 174, 12, 225, 178, 278, 58, 257, 133, 9, 238, 5, 226, 52, 121, 40, 196, 92, 69, 198, 87, 212, 132 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.19", "10 0.39", "12 0.57", "14 -0.15", "15 0.16", "16 0.48", "17 -0.15", "18 -0.15", "19 -0.04", "2 -0.36", "20 0.19", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.01", "29 0.15", "3 -0.57", "30 0.37", "31 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.28", "40 0.15", "5 -0.73", "6 -0.62", "7 0.14", "8 0.34", "9 -0.14" } }, { 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 { 56, 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 { "7", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "5 2 7 8 9 10 rings", "5 4 19 23 24 25 rings", "6 13 17 18 20 21 22 rings", "6 6 9 10 11 14 15 rings" } } }, count { heavy-atom 25, 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 2 } } }