PC-Compounds ::= { { id { id cid 70502423 }, 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, 66, 67 }, element { o, o, 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, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27 }, aid2 { 22, 23, 22, 5, 6, 9, 28, 7, 8, 10, 29, 7, 30, 31, 8, 32, 33, 34, 35, 36, 37, 11, 38, 39, 13, 14, 12, 40, 41, 15, 42, 43, 16, 44, 17, 45, 20, 46, 47, 18, 48, 18, 49, 19, 21, 22, 50, 51, 52, 53, 54, 55, 56, 24, 57, 58, 25, 59, 60, 26, 61, 62, 27, 63, 64, 65, 66, 67 }, order { single, single, double, single, single, single, single, 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, 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, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 19, above 18, top 21, bottom 22, below 50, 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, 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, 66, 67 }, conformers { { x { { 51447, 10, -4 }, { 58045, 10, -4 }, { -38944, 10, -4 }, { -11732, 10, -4 }, { -29409, 10, -4 }, { -35901, 10, -4 }, { -14771, 10, -4 }, { -21279, 10, -4 }, { -53485, 10, -4 }, { 2818, 10, -4 }, { -62981, 10, -4 }, { -77502, 10, -4 }, { 8026, 10, -4 }, { 10978, 10, -4 }, { -87093, 10, -4 }, { 21396, 10, -4 }, { 24347, 10, -4 }, { 29555, 10, -4 }, { 43841, 10, -4 }, { -101566, 10, -4 }, { 45598, 10, -4 }, { 52052, 10, -4 }, { 58511, 10, -4 }, { 49107, 10, -4 }, { 36838, 10, -4 }, { 27246, 10, -4 }, { 14857, 10, -4 }, { -37266, 10, -4 }, { -13698, 10, -4 }, { -3131, 10, -3 }, { -31255, 10, -4 }, { -42197, 10, -4 }, { -38152, 10, -4 }, { -12544, 10, -4 }, { -835, 10, -3 }, { -19423, 10, -4 }, { -1952, 10, -3 }, { -56122, 10, -4 }, { -54794, 10, -4 }, { -62087, 10, -4 }, { -60356, 10, -4 }, { -78644, 10, -4 }, { -80094, 10, -4 }, { 1861, 10, -4 }, { 7072, 10, -4 }, { -84712, 10, -4 }, { -85881, 10, -4 }, { 25293, 10, -4 }, { 30571, 10, -4 }, { 48648, 10, -4 }, { -108248, 10, -4 }, { -103206, 10, -4 }, { -104361, 10, -4 }, { 4191, 10, -3 }, { 56177, 10, -4 }, { 40168, 10, -4 }, { 61763, 10, -4 }, { 67553, 10, -4 }, { 54511, 10, -4 }, { 45809, 10, -4 }, { 31508, 10, -4 }, { 39999, 10, -4 }, { 32318, 10, -4 }, { 24181, 10, -4 }, { 9395, 10, -4 }, { 17527, 10, -4 }, { 8126, 10, -4 } }, y { { -2526, 10, -4 }, { 636, 10, -3 }, { -2507, 10, -4 }, { 6732, 10, -4 }, { -11416, 10, -4 }, { 12341, 10, -4 }, { -8151, 10, -4 }, { 15661, 10, -4 }, { -5652, 10, -4 }, { 10051, 10, -4 }, { -46, 10, -3 }, { -3905, 10, -4 }, { 841, 10, -3 }, { 14753, 10, -4 }, { 1563, 10, -4 }, { 11467, 10, -4 }, { 1781, 10, -3 }, { 16166, 10, -4 }, { 19466, 10, -4 }, { -1549, 10, -4 }, { 30751, 10, -4 }, { 7234, 10, -4 }, { -14597, 10, -4 }, { -24106, 10, -4 }, { -2746, 10, -3 }, { -36672, 10, -4 }, { -39763, 10, -4 }, { -4721, 10, -4 }, { 8737, 10, -4 }, { -10153, 10, -4 }, { -21972, 10, -4 }, { 18683, 10, -4 }, { 1501, 10, -3 }, { -10977, 10, -4 }, { -14352, 10, -4 }, { 26221, 10, -4 }, { 14493, 10, -4 }, { -1451, 10, -4 }, { -1652, 10, -3 }, { 1041, 10, -3 }, { -4821, 10, -4 }, { -14789, 10, -4 }, { 278, 10, -4 }, { 4747, 10, -4 }, { 16086, 10, -4 }, { -2768, 10, -4 }, { 12423, 10, -4 }, { 10066, 10, -4 }, { 2146, 10, -3 }, { 23069, 10, -4 }, { 244, 10, -3 }, { -12352, 10, -4 }, { 2942, 10, -4 }, { 27843, 10, -4 }, { 33392, 10, -4 }, { 39745, 10, -4 }, { -18958, 10, -4 }, { -12651, 10, -4 }, { -33301, 10, -4 }, { -19541, 10, -4 }, { -18287, 10, -4 }, { -32273, 10, -4 }, { -46048, 10, -4 }, { -31963, 10, -4 }, { -30599, 10, -4 }, { -44765, 10, -4 }, { -46349, 10, -4 } }, z { { -4129, 10, -4 }, { 16067, 10, -4 }, { -1917, 10, -4 }, { -9445, 10, -4 }, { -9988, 10, -4 }, { -4306, 10, -4 }, { -7042, 10, -4 }, { -1346, 10, -4 }, { -5385, 10, -4 }, { -6673, 10, -4 }, { 5372, 10, -4 }, { 2023, 10, -4 }, { 6163, 10, -4 }, { -16963, 10, -4 }, { 12593, 10, -4 }, { 8707, 10, -4 }, { -14418, 10, -4 }, { -1584, 10, -4 }, { 1142, 10, -4 }, { 9128, 10, -4 }, { 11507, 10, -4 }, { 5427, 10, -4 }, { -1092, 10, -4 }, { 6175, 10, -4 }, { -2276, 10, -4 }, { 5256, 10, -4 }, { -2998, 10, -4 }, { 8715, 10, -4 }, { -20077, 10, -4 }, { -20724, 10, -4 }, { -766, 10, -3 }, { 2023, 10, -4 }, { -14711, 10, -4 }, { 3323, 10, -4 }, { -13418, 10, -4 }, { -3677, 10, -4 }, { 9422, 10, -4 }, { -15169, 10, -4 }, { -6173, 10, -4 }, { 6358, 10, -4 }, { 15088, 10, -4 }, { 1296, 10, -4 }, { -7781, 10, -4 }, { 14323, 10, -4 }, { -27015, 10, -4 }, { 22377, 10, -4 }, { 1347, 10, -3 }, { 18754, 10, -4 }, { -22544, 10, -4 }, { -8064, 10, -4 }, { 16825, 10, -4 }, { 8472, 10, -4 }, { -455, 10, -4 }, { 21406, 10, -4 }, { 12594, 10, -4 }, { 8403, 10, -4 }, { -10598, 10, -4 }, { 479, 10, -3 }, { 8702, 10, -4 }, { 15585, 10, -4 }, { -5038, 10, -4 }, { -11611, 10, -4 }, { 7811, 10, -4 }, { 1467, 10, -3 }, { -5431, 10, -4 }, { -12361, 10, -4 }, { 258, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0433C81700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 375281, 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 { 35523, 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 { "10316853 100 18261114071602297570", "12236239 1 18114176488654153949", "12522641 24 18201718461779620161", "12596602 18 17274815900420871514", "12717326 120 16082519815630793947", "12778500 126 17989487420182220696", "13165054 189 17823991227661005017", "13533116 47 18413106169373835080", "13583140 156 17916279733188604428", "13617811 41 17968106321374304861", "14028597 1 17703797985548837091", "14114211 68 18188508908395419990", "14170010 4 18335421261797622911", "14251764 18 17989205971708543181", "14617045 38 18409450284922355910", "15301273 46 17966968310487660373", "15392192 104 18042979842511781543", "15721738 202 18411981321549410019", "1813 80 17385722466047197124", "19301679 30 18187080607660696309", "20554085 129 15051733071521965999", "20812841 46 18413393116581804355", "21150785 3 7853575695708609045", "21267235 1 17240480321296938373", "21344244 181 17748829600734503762", "21781051 124 15430332338609818801", "21792934 111 18335703815755468133", "21792938 131 17416988157340936806", "23576562 1 10375574994709596761", "338550 245 18263360459693763262", "34797466 226 16660648487448072028", "3633792 109 18336814300813494293", "4073 2 18194962065679239490", "4093350 32 18410009923429625155", "4325135 7 10881399841987649345", "4340502 62 18200581597559846152", "46194498 28 17458062673069647476", "463206 1 18341042029806131678", "5104073 3 18341620253232722889", "57828716 16 17845942827935088601", "59755656 215 18040426677247829063" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54391, 10, -2 }, { 2197, 10, -2 }, { 352, 10, -2 }, { 124, 10, -2 }, { 5774, 10, -2 }, { 346, 10, -2 }, { -5, 10, -2 }, { 215, 10, -2 }, { 995, 10, -2 }, { -768, 10, -2 }, { 23, 10, -2 }, { -15, 10, -2 }, { -45, 10, -2 }, { 29, 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 { 1086661, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3198, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 28, 55, 54, 62, 21, 68, 8, 75, 73, 36, 24, 41, 77, 33, 52, 45, 63, 66, 35, 70, 61, 30, 17, 19, 10, 59, 74, 39, 67, 49, 58, 48, 64, 57, 65, 37, 69, 22, 16, 43, 40, 60, 56, 51, 12, 23, 71, 18, 13, 26, 7, 76, 42, 11, 46, 32, 72, 9, 29, 4, 34, 53, 27, 2, 6, 25, 14, 44, 47, 38, 20, 15, 5, 31, 3, 50 } } } } }, 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 -0.43", "10 -0.14", "13 -0.15", "14 -0.15", "16 -0.15", "17 -0.15", "18 -0.14", "19 0.2", "2 -0.57", "22 0.66", "23 0.28", "4 0.14", "44 0.15", "45 0.15", "48 0.15", "49 0.15" } }, { 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 { 132, 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 2 acceptor", "1 20 hydrophobe", "1 21 hydrophobe", "1 27 hydrophobe", "4 9 11 12 15 hydrophobe", "6 10 13 14 16 17 18 rings", "6 3 4 5 6 7 8 rings" } } }, count { heavy-atom 27, 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 } } }