PC-Compounds ::= { { id { id cid 6518187 }, 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 }, element { s, p, p, o, o, o, o, o, o, o, o, o, o, n, n, n, n, 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 }, charge { { aid 14, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 2, 2, 3, 3, 3, 3, 4, 4, 5, 6, 6, 7, 9, 11, 12, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 19, 19, 20, 20, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 27, 30, 31, 32, 32, 32 }, aid2 { 18, 21, 5, 8, 9, 10, 8, 11, 12, 13, 20, 45, 27, 28, 47, 28, 53, 54, 55, 18, 19, 22, 29, 31, 30, 31, 29, 48, 49, 20, 21, 24, 25, 28, 23, 26, 33, 34, 27, 35, 36, 37, 38, 39, 40, 41, 42, 29, 30, 43, 44, 46, 32, 50, 51, 52 }, order { single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, double, 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, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 20, above 4, top 18, bottom 25, below 28, 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 }, conformers { { x { { -5893, 10, -4 }, { -45822, 10, -4 }, { -38549, 10, -4 }, { 26136, 10, -4 }, { -33269, 10, -4 }, { -487, 10, -3 }, { 16779, 10, -4 }, { -46276, 10, -4 }, { -5883, 10, -3 }, { -4537, 10, -3 }, { -24277, 10, -4 }, { -46205, 10, -4 }, { -37851, 10, -4 }, { 6208, 10, -4 }, { 51475, 10, -4 }, { 43458, 10, -4 }, { 36908, 10, -4 }, { 5007, 10, -4 }, { -1337, 10, -4 }, { 11887, 10, -4 }, { -8733, 10, -4 }, { 14873, 10, -4 }, { -18258, 10, -4 }, { -535, 10, -4 }, { 9095, 10, -4 }, { 28605, 10, -4 }, { -32571, 10, -4 }, { 8379, 10, -4 }, { 39144, 10, -4 }, { 31373, 10, -4 }, { 5291, 10, -3 }, { 66407, 10, -4 }, { 15434, 10, -4 }, { 10836, 10, -4 }, { -17996, 10, -4 }, { -14881, 10, -4 }, { -6093, 10, -4 }, { 9744, 10, -4 }, { -496, 10, -3 }, { 12175, 10, -4 }, { -1483, 10, -4 }, { 1489, 10, -3 }, { -36262, 10, -4 }, { -39086, 10, -4 }, { 28461, 10, -4 }, { 24204, 10, -4 }, { -6699, 10, -4 }, { 44854, 10, -4 }, { 27713, 10, -4 }, { 67003, 10, -4 }, { 74225, 10, -4 }, { 68359, 10, -4 }, { -67651, 10, -4 }, { -17329, 10, -4 }, { -43868, 10, -4 } }, y { { -2332, 10, -4 }, { 14561, 10, -4 }, { -13944, 10, -4 }, { -18481, 10, -4 }, { 21146, 10, -4 }, { -32286, 10, -4 }, { -33753, 10, -4 }, { -737, 10, -4 }, { 21226, 10, -4 }, { 15958, 10, -4 }, { -8208, 10, -4 }, { -17481, 10, -4 }, { -25123, 10, -4 }, { 1294, 10, -4 }, { 8779, 10, -4 }, { 15315, 10, -4 }, { -1851, 10, -4 }, { -7639, 10, -4 }, { 12694, 10, -4 }, { -20632, 10, -4 }, { 12402, 10, -4 }, { -794, 10, -4 }, { 22652, 10, -4 }, { 23179, 10, -4 }, { -29531, 10, -4 }, { 4533, 10, -4 }, { 20467, 10, -4 }, { -29589, 10, -4 }, { 4015, 10, -4 }, { 10352, 10, -4 }, { 14215, 10, -4 }, { 19592, 10, -4 }, { -11141, 10, -4 }, { 442, 10, -3 }, { 22444, 10, -4 }, { 32633, 10, -4 }, { 32124, 10, -4 }, { 26433, 10, -4 }, { 19781, 10, -4 }, { -24524, 10, -4 }, { -3225, 10, -3 }, { -38833, 10, -4 }, { 10753, 10, -4 }, { 28226, 10, -4 }, { -14931, 10, -4 }, { 11561, 10, -4 }, { -37867, 10, -4 }, { -2155, 10, -4 }, { -1129, 10, -4 }, { 30129, 10, -4 }, { 1406, 10, -3 }, { 18771, 10, -4 }, { 19687, 10, -4 }, { -14525, 10, -4 }, { -25743, 10, -4 } }, z { { -23105, 10, -4 }, { 6396, 10, -4 }, { 6384, 10, -4 }, { -12051, 10, -4 }, { -1409, 10, -4 }, { 1742, 10, -4 }, { 8306, 10, -4 }, { 1184, 10, -4 }, { -538, 10, -4 }, { 21336, 10, -4 }, { 11346, 10, -4 }, { 20171, 10, -4 }, { -3596, 10, -4 }, { -1454, 10, -4 }, { 13066, 10, -4 }, { -87, 10, -2 }, { 28469, 10, -4 }, { -11037, 10, -4 }, { -3113, 10, -4 }, { -11728, 10, -4 }, { -14695, 10, -4 }, { 9928, 10, -4 }, { -2038, 10, -3 }, { 7166, 10, -4 }, { -24175, 10, -4 }, { 6875, 10, -4 }, { -15547, 10, -4 }, { 419, 10, -4 }, { 15768, 10, -4 }, { -5329, 10, -4 }, { 829, 10, -4 }, { -2526, 10, -4 }, { 13064, 10, -4 }, { 18673, 10, -4 }, { -3134, 10, -3 }, { -17347, 10, -4 }, { 4173, 10, -4 }, { 8982, 10, -4 }, { 16586, 10, -4 }, { -33431, 10, -4 }, { -25043, 10, -4 }, { -23626, 10, -4 }, { -19005, 10, -4 }, { -19696, 10, -4 }, { -20804, 10, -4 }, { -13341, 10, -4 }, { 9598, 10, -4 }, { 34745, 10, -4 }, { 32632, 10, -4 }, { 352, 10, -4 }, { 2771, 10, -4 }, { -13265, 10, -4 }, { 3468, 10, -4 }, { 14183, 10, -4 }, { 24916, 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 "006375AB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 263866, 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 { 81448, 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 { "10010297 198 18113329800334435442", "10366900 7 18201987825365813105", "10369192 42 18341336686322291156", "10675989 125 14802890100737522116", "10815517 723 17699282475940809823", "11488393 25 18058182622101459982", "11578080 2 18269569255773684825", "1200032 147 15409239238691121171", "12422481 6 18410007715600156454", "12633257 1 18407477760962119889", "12788726 201 18047166817203247950", "12839892 36 18333730234225188949", "13757389 114 17978242874127775294", "144659 39 17531796962004812133", "14790565 3 18337959020687356956", "14955137 171 18412830196430235084", "17349148 13 13984956081883726156", "17913733 40 18130501959814073202", "17980427 23 17530971318702869781", "20600515 1 16805619074222101025", "21033648 29 17417805184020656960", "21756936 100 18341602776847128492", "221357 26 10015572905526737025", "23558518 356 17765706923732277416", "23559900 14 17974287625279237854", "392239 28 18267020566029444706", "469060 322 18128513033674291173", "57527293 21 18187077326131219084", "59444896 2 16880782900298771958", "59755656 520 17131561638560468014" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 59148, 10, -2 }, { 1147, 10, -2 }, { 365, 10, -2 }, { 218, 10, -2 }, { 231, 10, -2 }, { 272, 10, -2 }, { 1, 10, -2 }, { -774, 10, -2 }, { -474, 10, -2 }, { -112, 10, -2 }, { 77, 10, -2 }, { -2, 10, -1 }, { 27, 10, -2 }, { 88, 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 { 1196193, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3484, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 17, 28, 51, 44, 52, 25, 74, 67, 81, 60, 11, 77, 86, 24, 31, 79, 3, 58, 83, 70, 40, 9, 45, 68, 33, 61, 10, 2, 39, 63, 34, 8, 14, 85, 5, 54, 69, 19, 49, 55, 84, 75, 30, 73, 80, 56, 65, 71, 35, 6, 59, 78, 4, 15, 41, 7, 76, 21, 26, 36, 53, 82, 57, 27, 87, 18, 66, 62, 22, 29, 23, 47, 38, 42, 37, 64, 72, 16, 13, 20, 46, 32, 43, 50, 12, 48 } } } } }, 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 -0.08", "10 -0.7", "11 -0.77", "12 -0.77", "13 -0.7", "14 -0.18", "15 -0.62", "16 -0.62", "17 -0.9", "18 0.19", "19 0.15", "2 1.51", "20 0.52", "21 -0.14", "22 0.66", "23 0.18", "24 0.18", "26 -0.14", "27 0.28", "28 0.66", "29 0.41", "3 1.51", "30 0.16", "31 0.48", "32 0.14", "4 -0.68", "45 0.4", "46 0.15", "47 0.5", "48 0.4", "49 0.4", "5 -0.55", "53 0.5", "54 0.5", "55 0.5", "6 -0.65", "7 -0.57", "8 -0.54", "9 -0.77" } }, { 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 { "16", "1 10 acceptor", "1 11 acceptor", "1 12 acceptor", "1 13 acceptor", "1 17 donor", "1 4 acceptor", "1 4 donor", "1 6 acceptor", "1 7 acceptor", "1 9 acceptor", "3 15 16 31 cation", "3 15 17 29 cation", "3 6 7 28 anion", "4 3 11 12 13 anion", "5 1 14 18 19 21 rings", "6 15 16 26 29 30 31 rings" } } }, count { heavy-atom 32, 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 3 } } }