PC-Compounds ::= { { id { id cid 60184666 }, 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 }, element { cl, o, o, o, o, o, 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, 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, 2, 3, 3, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 18, 18, 18, 19, 19, 21, 22, 22, 23, 23, 24, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 30, 30, 31, 31, 32, 32, 33, 34, 34, 35 }, aid2 { 33, 11, 14, 15, 21, 17, 20, 29, 10, 17, 18, 20, 26, 51, 24, 29, 58, 11, 12, 36, 15, 37, 13, 38, 39, 14, 40, 41, 16, 42, 43, 44, 20, 45, 46, 19, 47, 48, 49, 21, 22, 23, 24, 50, 25, 52, 25, 53, 27, 54, 55, 28, 56, 57, 59, 60, 61, 30, 31, 32, 33, 62, 34, 63, 35, 35, 64, 65 }, order { single, single, single, single, single, double, double, 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, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 10, above 7, top 12, bottom 11, below 36, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 2, top 10, bottom 15, below 37, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 2, top 16, bottom 13, below 42, parity counterclockwise, 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, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65 }, conformers { { x { { -97544, 10, -4 }, { 36835, 10, -4 }, { 10762, 10, -4 }, { -7047, 10, -4 }, { 67901, 10, -4 }, { -45288, 10, -4 }, { 12763, 10, -4 }, { 73195, 10, -4 }, { -39376, 10, -4 }, { 19488, 10, -4 }, { 28638, 10, -4 }, { 27054, 10, -4 }, { 35487, 10, -4 }, { 44721, 10, -4 }, { 20939, 10, -4 }, { 53507, 10, -4 }, { -548, 10, -4 }, { 20226, 10, -4 }, { -7262, 10, -4 }, { 65496, 10, -4 }, { -1457, 10, -4 }, { -19958, 10, -4 }, { -8358, 10, -4 }, { -26729, 10, -4 }, { -20955, 10, -4 }, { 85234, 10, -4 }, { 82462, 10, -4 }, { 76192, 10, -4 }, { -47676, 10, -4 }, { -60801, 10, -4 }, { -71734, 10, -4 }, { -62184, 10, -4 }, { -8405, 10, -3 }, { -74499, 10, -4 }, { -85433, 10, -4 }, { 11732, 10, -4 }, { 35206, 10, -4 }, { 19925, 10, -4 }, { 3379, 10, -3 }, { 28845, 10, -4 }, { 41243, 10, -4 }, { 50944, 10, -4 }, { 17144, 10, -4 }, { 28024, 10, -4 }, { 57422, 10, -4 }, { 47774, 10, -4 }, { 30413, 10, -4 }, { 15498, 10, -4 }, { 20379, 10, -4 }, { -24532, 10, -4 }, { 70314, 10, -4 }, { -4, 10, -1 }, { -25634, 10, -4 }, { 90091, 10, -4 }, { 91967, 10, -4 }, { 91882, 10, -4 }, { 75806, 10, -4 }, { -42886, 10, -4 }, { 74929, 10, -4 }, { 82537, 10, -4 }, { 66329, 10, -4 }, { -70738, 10, -4 }, { -53876, 10, -4 }, { -75559, 10, -4 }, { -94964, 10, -4 } }, y { { 24772, 10, -4 }, { -395, 10, -4 }, { -12382, 10, -4 }, { -40665, 10, -4 }, { 133, 10, -3 }, { 19259, 10, -4 }, { -29696, 10, -4 }, { 20135, 10, -4 }, { -672, 10, -4 }, { -17285, 10, -4 }, { -10903, 10, -4 }, { -19891, 10, -4 }, { -7933, 10, -4 }, { -417, 10, -3 }, { -4118, 10, -4 }, { 77, 10, -2 }, { -30306, 10, -4 }, { -42254, 10, -4 }, { -17777, 10, -4 }, { 9105, 10, -4 }, { -9221, 10, -4 }, { -15009, 10, -4 }, { 2104, 10, -4 }, { -3552, 10, -4 }, { 497, 10, -3 }, { 23834, 10, -4 }, { 33321, 10, -4 }, { 4644, 10, -3 }, { 10188, 10, -4 }, { 10357, 10, -4 }, { 16743, 10, -4 }, { 4126, 10, -4 }, { 16897, 10, -4 }, { 4283, 10, -4 }, { 10665, 10, -4 }, { -994, 10, -3 }, { -18585, 10, -4 }, { -22399, 10, -4 }, { -28485, 10, -4 }, { 45, 10, -3 }, { -1039, 10, -3 }, { -12793, 10, -4 }, { 5689, 10, -4 }, { -1814, 10, -4 }, { 6497, 10, -4 }, { 17043, 10, -4 }, { -40623, 10, -4 }, { -49818, 10, -4 }, { -45994, 10, -4 }, { -2174, 10, -3 }, { 25989, 10, -4 }, { 869, 10, -3 }, { 13943, 10, -4 }, { 14756, 10, -4 }, { 2851, 10, -3 }, { 35463, 10, -4 }, { 28508, 10, -4 }, { -7721, 10, -4 }, { 53134, 10, -4 }, { 51503, 10, -4 }, { 44849, 10, -4 }, { 21574, 10, -4 }, { -629, 10, -4 }, { -489, 10, -4 }, { 10721, 10, -4 } }, z { { -3599, 10, -4 }, { 62, 10, -3 }, { -218, 10, -2 }, { -4634, 10, -4 }, { -2818, 10, -4 }, { -11949, 10, -4 }, { 1176, 10, -4 }, { 9768, 10, -4 }, { -963, 10, -4 }, { 6063, 10, -4 }, { -4721, 10, -4 }, { 19251, 10, -4 }, { 23371, 10, -4 }, { 11856, 10, -4 }, { -16185, 10, -4 }, { 15549, 10, -4 }, { -3204, 10, -4 }, { 1538, 10, -4 }, { -7038, 10, -4 }, { 6378, 10, -4 }, { -16437, 10, -4 }, { -1912, 10, -4 }, { -20808, 10, -4 }, { -6109, 10, -4 }, { -15545, 10, -4 }, { 2686, 10, -4 }, { -8913, 10, -4 }, { -4414, 10, -4 }, { -4049, 10, -4 }, { 2926, 10, -4 }, { -293, 10, -3 }, { 15329, 10, -4 }, { 3617, 10, -4 }, { 21878, 10, -4 }, { 16021, 10, -4 }, { 8577, 10, -4 }, { -8989, 10, -4 }, { 27199, 10, -4 }, { 18295, 10, -4 }, { 25815, 10, -4 }, { 32365, 10, -4 }, { 9128, 10, -4 }, { -12949, 10, -4 }, { -24244, 10, -4 }, { 25726, 10, -4 }, { 15122, 10, -4 }, { -2073, 10, -4 }, { -4795, 10, -4 }, { 11813, 10, -4 }, { 5303, 10, -4 }, { 17556, 10, -4 }, { -2827, 10, -3 }, { -19338, 10, -4 }, { -1058, 10, -4 }, { 9948, 10, -4 }, { -14091, 10, -4 }, { -16177, 10, -4 }, { 5456, 10, -4 }, { -12983, 10, -4 }, { 293, 10, -3 }, { 55, 10, -4 }, { -12624, 10, -4 }, { 20451, 10, -4 }, { 31577, 10, -4 }, { 21249, 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 "0396585A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1077579, 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 { 55823, 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 18260829263962333209", "10165383 225 18410294666903159166", "10483366 6 15195568991812151946", "10674148 151 16558745716148545728", "10917259 69 8213607505765502711", "10920273 25 18342186591567538560", "10952577 141 18270966846827583828", "11135609 201 18342454824922022745", "11399510 152 16227148350697861248", "11578080 2 18272373096493580558", "11828042 58 12679193717522741083", "1200032 147 17561082497107622734", "12013929 112 13254803400460482633", "12047536 79 17824252705781545025", "12539765 74 18202289117379481710", "13726171 33 18192145122349974344", "14114211 68 18059857242645057242", "14294032 229 18270960262564123499", "14359421 15 11455899048099305053", "14664723 55 18271818934217008352", "14747281 78 18272664433284343894", "14840074 17 17131542848606244257", "14931854 50 13038912131291935804", "15183329 4 10735870669780687123", "15350500 16 8214148447577920960", "15357212 105 18119251907833243284", "15840311 113 18333733503412745596", "16126227 98 18410854412546570672", "16993427 108 8070038748491056332", "18393751 57 18040429993010483226", "19302320 297 18186516632070122736", "1979834 28 18189905223431983663", "2026 5 8646775491061861929", "20505436 4 18131344206901180231", "20691028 202 18267296720338520480", "21344244 78 16081372916832080590", "21895439 516 11311758606243268189", "24771293 8 18410853283207724733", "25269216 80 16701720741132102469", "3986486 107 15698006236409735648", "4112364 45 17967819383231101708", "4339292 15 10737275824377152208", "4403749 210 18408887365376915315", "4408954 87 16226047807860599978", "50009960 94 15358556292489004289", "5718773 13 8718836392392633024", "57527293 21 18115571695531835259", "58260988 587 18341333301941120662", "6201320 82 18048327927859625580", "6438161 24 11169922675706312633", "6636798 310 11242233179305176252", "9689198 14 18341335565287749544" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 67786, 10, -2 }, { 2828, 10, -2 }, { 436, 10, -2 }, { 193, 10, -2 }, { 189, 10, -1 }, { 46, 10, -2 }, { 3, 10, -1 }, { -4119, 10, -2 }, { 994, 10, -2 }, { -812, 10, -2 }, { -63, 10, -2 }, { 35, 10, -2 }, { 22, 10, -2 }, { -105, 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 { 1434006, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3761, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 121, 115, 54, 50, 122, 49, 69, 116, 108, 136, 123, 89, 113, 117, 79, 107, 33, 95, 119, 88, 103, 70, 100, 62, 21, 125, 87, 106, 55, 112, 127, 120, 118, 44, 71, 94, 6, 67, 13, 101, 131, 51, 24, 97, 126, 14, 109, 34, 132, 28, 76, 110, 23, 60, 124, 65, 30, 3, 48, 52, 10, 8, 137, 128, 25, 66, 46, 96, 77, 134, 63, 92, 85, 75, 133, 4, 41, 111, 27, 11, 72, 61, 105, 32, 59, 57, 80, 40, 56, 5, 86, 53, 93, 83, 16, 130, 90, 99, 114, 37, 7, 82, 78, 29, 15, 12, 64, 19, 98, 42, 26, 31, 58, 129, 45, 38, 47, 73, 9, 43, 104, 22, 17, 135, 91, 84, 20, 102, 68, 39, 74, 35, 36, 2, 18, 81 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 -0.18", "10 0.3", "11 0.28", "14 0.28", "15 0.28", "16 0.06", "17 0.54", "18 0.3", "19 0.09", "2 -0.56", "20 0.57", "21 0.08", "22 -0.15", "23 -0.15", "24 0.12", "25 -0.15", "26 0.3", "29 0.54", "3 -0.36", "30 0.09", "31 -0.15", "32 -0.15", "33 0.18", "34 -0.15", "35 -0.15", "4 -0.57", "5 -0.57", "50 0.15", "51 0.37", "52 0.15", "53 0.15", "58 0.37", "6 -0.57", "62 0.15", "63 0.15", "64 0.15", "65 0.15", "7 -0.66", "8 -0.73", "9 -0.55" } }, { 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 { 94, 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 { "11", "1 2 acceptor", "1 28 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 8 donor", "1 9 donor", "6 19 21 22 23 24 25 rings", "6 2 10 11 12 13 14 rings", "6 30 31 32 33 34 35 rings" } } }, count { heavy-atom 35, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }