PC-Compounds ::= { { id { id cid 15691192 }, 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 }, element { o, o, o, o, n, n, c, c, c, c, c, c, c, c, 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, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 13, 13, 13 }, aid2 { 12, 29, 12, 14, 30, 14, 11, 13, 24, 10, 25, 26, 8, 9, 15, 16, 10, 17, 18, 11, 19, 20, 12, 21, 22, 23, 14, 27, 28 }, 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 } }, stereo { tetrahedral { center 10, above 6, top 8, bottom 12, 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 }, conformers { { x { { -41771, 10, -4 }, { -43993, 10, -4 }, { 60056, 10, -4 }, { 5122, 10, -3 }, { 25985, 10, -4 }, { -38372, 10, -4 }, { -11975, 10, -4 }, { -23263, 10, -4 }, { 1991, 10, -4 }, { -3732, 10, -3 }, { 1275, 10, -3 }, { -41397, 10, -4 }, { 3635, 10, -3 }, { 49738, 10, -4 }, { -12239, 10, -4 }, { -13577, 10, -4 }, { -22954, 10, -4 }, { -21287, 10, -4 }, { 3748, 10, -4 }, { 2506, 10, -4 }, { -44628, 10, -4 }, { 10927, 10, -4 }, { 12099, 10, -4 }, { 2749, 10, -3 }, { -32649, 10, -4 }, { -47976, 10, -4 }, { 35095, 10, -4 }, { 36251, 10, -4 }, { -44355, 10, -4 }, { 68693, 10, -4 } }, y { { -10561, 10, -4 }, { -14256, 10, -4 }, { -8325, 10, -4 }, { 7193, 10, -4 }, { 2141, 10, -4 }, { 10731, 10, -4 }, { 2956, 10, -4 }, { 10851, 10, -4 }, { 673, 10, -3 }, { 7783, 10, -4 }, { -1633, 10, -4 }, { -6664, 10, -4 }, { -5585, 10, -4 }, { -1363, 10, -4 }, { 4596, 10, -4 }, { -7771, 10, -4 }, { 8845, 10, -4 }, { 21584, 10, -4 }, { 17399, 10, -4 }, { 5212, 10, -4 }, { 14026, 10, -4 }, { -12255, 10, -4 }, { -12, 10, -3 }, { 12086, 10, -4 }, { 4259, 10, -4 }, { 929, 10, -3 }, { -16273, 10, -4 }, { -3748, 10, -4 }, { -19978, 10, -4 }, { -5578, 10, -4 } }, z { { -15051, 10, -4 }, { 7198, 10, -4 }, { 5233, 10, -4 }, { -8815, 10, -4 }, { -1493, 10, -4 }, { 14252, 10, -4 }, { 1403, 10, -4 }, { -5365, 10, -4 }, { -3599, 10, -4 }, { -45, 10, -4 }, { 3327, 10, -4 }, { -207, 10, -3 }, { 5207, 10, -4 }, { -181, 10, -4 }, { 12236, 10, -4 }, { -226, 10, -4 }, { -16149, 10, -4 }, { -4166, 10, -4 }, { -1735, 10, -4 }, { -14454, 10, -4 }, { -5312, 10, -4 }, { 1295, 10, -4 }, { 14172, 10, -4 }, { 208, 10, -4 }, { 19652, 10, -4 }, { 17357, 10, -4 }, { 318, 10, -3 }, { 16003, 10, -4 }, { -15976, 10, -4 }, { 1479, 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 "00EF6DB800000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 66369, 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 { 50864, 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 { "10680689 15 17822292357863702133", "10912923 1 18410857646720365280", "11287383 113 17489582390241063584", "11315181 36 18201997737981124457", "11401426 45 11818994084442940516", "12091667 2 17967814916717924560", "13167823 11 18334009463293018146", "13288520 33 18408603669558486949", "13675066 3 15626220221543135000", "14123238 8 18410012139410826372", "1420 363 18334860523768144402", "14251718 22 17821729468118645322", "15501527 16 10375875186262537831", "17834072 33 18409449211027343020", "17844677 252 17418094330025287760", "200 152 17967530177423624717", "20281389 69 10952053350807852530", "20645477 70 17458903735357157194", "20828058 21 17917992771929457516", "20828058 44 18202845439596607369", "23402539 116 18113615664250237844", "42788 4 17967251983833557148", "49783359 22 18201433671014446350", "57483677 66 18335980874999383154", "7062679 117 18187088385751231530", "7495541 125 18343298197922972512", "90127 26 16128651942416663360" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 25467, 10, -2 }, { 1388, 10, -2 }, { 115, 10, -2 }, { 99, 10, -2 }, { 1312, 10, -2 }, { 11, 10, -2 }, { 2, 10, -2 }, { 298, 10, -2 }, { 7, 10, -2 }, { -98, 10, -2 }, { 0, 10, 0 }, { -98, 10, -2 }, { 1, 10, -2 }, { -86, 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 { 480001, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1569, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 84, 66, 43, 222, 6, 243, 187, 2, 216, 58, 103, 193, 159, 77, 25, 160, 8, 233, 108, 227, 29, 151, 146, 110, 167, 37, 207, 115, 141, 250, 211, 24, 174, 210, 53, 249, 70, 203, 121, 112, 41, 180, 131, 28, 55, 223, 244, 100, 111, 232, 39, 199, 93, 5, 26, 220, 109, 155, 7, 219, 68, 45, 19, 20, 176, 224, 27, 49, 182, 14, 185, 215, 17, 97, 72, 54, 137, 71, 90, 142, 81, 254, 78, 96, 172, 173, 239, 1, 92, 74, 183, 206, 98, 195, 158, 31, 82, 221, 162, 132, 228, 117, 57, 116, 107, 218, 50, 196, 11, 150, 166, 214, 33, 73, 152, 156, 252, 36, 190, 253, 165, 56, 51, 124, 144, 13, 188, 213, 122, 86, 105, 149, 119, 12, 64, 153, 237, 126, 89, 87, 118, 61, 113, 15, 83, 175, 22, 198, 240, 123, 10, 217, 60, 147, 67, 184, 205, 128, 46, 52, 47, 247, 85, 178, 44, 106, 204, 34, 201, 169, 9, 138, 63, 69, 35, 225, 179, 38, 192, 21, 114, 181, 148, 231, 40, 248, 18, 134, 242, 30, 99, 127, 226, 186, 164, 209, 154, 23, 88, 79, 136, 171, 235, 91, 32, 75, 104, 245, 76, 129, 170, 59, 251, 133, 140, 168, 62, 208, 200, 177, 229, 189, 48, 161, 145, 157, 143, 101, 230, 255, 197, 80, 102, 125, 191, 42, 238, 95, 194, 202, 4, 241, 130, 16, 65, 120, 246, 94, 163, 236, 139, 234, 212, 135 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "16", "1 -0.65", "10 0.33", "11 0.27", "12 0.66", "13 0.33", "14 0.66", "2 -0.57", "24 0.36", "25 0.36", "26 0.36", "29 0.5", "3 -0.65", "30 0.5", "4 -0.57", "5 -0.9", "6 -0.99" } }, { 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 { 8, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 5 donor", "1 6 cation", "1 6 donor", "3 1 2 12 anion", "3 3 4 14 anion" } } }, count { heavy-atom 14, 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 } } }