60140597 -OEChem-04182401383D 70 76 0 1 0 0 0 0 0999 V2000 -4.6092 -1.9429 -0.7538 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6673 -1.7898 0.1922 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3993 0.2074 0.1785 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0756 0.1479 0.0774 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7434 2.3355 -0.1319 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9855 0.5281 -0.0399 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.6274 0.5576 -0.6028 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5563 -0.7895 -0.0283 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7787 -1.9532 -0.2879 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.3622 -0.4637 1.7019 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.1016 0.4170 -0.8178 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3151 -0.7452 -1.0752 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8994 0.7403 0.9090 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2619 -2.0705 -0.5126 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8471 -0.5865 1.4709 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0554 -1.7450 1.2102 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1660 1.7568 -1.3877 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0773 -0.9260 -0.2523 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0054 0.4468 0.1315 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1490 -0.5200 -0.3952 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4880 1.6496 0.6125 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7750 -0.2840 -0.4409 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1141 1.8855 0.5668 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2575 0.9187 0.0403 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1636 1.1628 -0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3275 0.7028 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0932 2.0688 -0.1279 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6055 0.1439 0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1873 2.9444 -0.2316 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6828 1.0300 -0.0684 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4797 2.4056 -0.1999 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3921 -0.8065 0.0843 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8614 -1.0294 0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3736 -2.2489 -0.3898 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7282 -0.0183 0.4677 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7525 -2.4573 -0.4184 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1072 -0.2266 0.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6193 -1.4461 -0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2750 -2.8676 -0.6315 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5633 -0.3225 2.7697 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6176 1.3550 -0.5195 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8811 0.2935 -1.8873 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1415 -0.8982 -2.1482 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4019 -0.6709 -0.9398 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9765 0.8491 1.0901 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4247 1.6613 1.2713 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0639 -2.2452 -1.5787 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8820 -2.9505 0.0236 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4492 -1.4295 2.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3640 0.3118 1.8725 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6939 -2.6090 1.7813 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1361 -1.6771 1.3856 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9789 1.6426 -2.4612 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6899 2.6885 -1.0628 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2469 1.8677 -1.2471 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9315 0.9749 0.5779 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4761 -1.4721 -0.7890 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1443 2.4111 1.0261 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1361 -1.0520 -0.8698 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7313 2.8285 0.9497 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8778 -0.8376 0.1901 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6830 -0.9263 0.1399 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0397 4.0147 -0.3341 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3276 3.0828 -0.2798 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7008 1.2379 -0.1685 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7160 -3.0480 -0.7218 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3761 0.9321 0.8568 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1516 -3.4065 -0.7639 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7825 0.5571 0.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6929 -1.6089 -0.0244 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 2 32 2 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 3 56 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 4 61 1 0 0 0 0 5 25 2 0 0 0 0 5 27 1 0 0 0 0 6 30 1 0 0 0 0 6 32 1 0 0 0 0 6 65 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 17 1 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 8 18 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 9 16 1 0 0 0 0 9 39 1 0 0 0 0 10 13 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 40 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 17 55 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 57 1 0 0 0 0 21 23 2 0 0 0 0 21 58 1 0 0 0 0 22 24 2 0 0 0 0 22 59 1 0 0 0 0 23 24 1 0 0 0 0 23 60 1 0 0 0 0 24 25 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 28 30 2 0 0 0 0 28 62 1 0 0 0 0 29 31 2 0 0 0 0 29 63 1 0 0 0 0 30 31 1 0 0 0 0 31 64 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 34 36 1 0 0 0 0 34 66 1 0 0 0 0 35 37 2 0 0 0 0 35 67 1 0 0 0 0 36 38 2 0 0 0 0 36 68 1 0 0 0 0 37 38 1 0 0 0 0 37 69 1 0 0 0 0 38 70 1 0 0 0 0 M END > 60140597 > 1 > 1 8 13 12 14 6 11 4 9 10 2 7 3 5 > 43 1 -0.57 18 0.57 19 0.12 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.05 25 0.13 26 -0.15 27 0.23 28 -0.15 29 -0.15 3 -0.55 30 0.12 31 -0.15 32 0.54 33 0.09 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 4 0.03 5 -0.57 56 0.37 57 0.15 58 0.15 59 0.15 6 -0.55 60 0.15 61 0.27 62 0.15 63 0.15 64 0.15 65 0.37 66 0.15 67 0.15 68 0.15 69 0.15 70 0.15 8 0.06 > 8.2 > 14 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 1 6 donor 3 4 5 25 cation 5 4 5 25 26 27 rings 6 19 20 21 22 23 24 rings 6 26 27 28 29 30 31 rings 6 33 34 35 36 37 38 rings 6 7 8 10 11 13 15 rings 6 7 8 9 11 12 14 rings 6 7 9 10 12 13 16 rings 6 8 9 10 14 15 16 rings > 38 > 0 > 2 > 0 > 0 > 0 > 1 > 14 > 0395AC3500000001 > 121.8837 > 83.663 > 10 15 11887956549412790716 10054150 59 12185539500631908633 10076449 9 17240199928371846500 10168742 298 17603876572873865130 10209105 3 18337106753711120006 10577160 183 17632570566388315111 10580692 12 18411417281248930855 10930396 42 14620792691348731515 11061554 47 7997970147012001734 11135926 11 17989208145183716911 11408170 108 17775007835269554918 11455722 242 17703794708525739497 11456790 92 16917071074587234920 11463208 3 18261397814870743995 11607047 74 18265335196364795716 11828042 206 17967811652643838916 12013929 2 18333446535299658549 12013929 94 18343303644679754432 12089408 11 18202567310331147361 12539745 222 17988927725883381088 12559415 43 9871465379921282338 12592606 108 18410573973079062512 12741549 16 16271926008841112392 12758862 56 18334852857140816912 13947934 56 18410853244590545820 14040221 8 16950287274377343428 14202775 3 18335987562095320747 14344974 52 13190350088869106966 15065858 18 18410287034308099304 15183329 4 18342737456073306097 15198563 99 16805591556620091629 15247644 1 18412545426739094847 15289351 153 18341890780021187481 15320294 125 17918268762781473972 15510794 2 18113057159999333648 155225 1 9151174251422653674 15773216 30 16371275620695868682 15890870 6 18040437681846436482 16067689 302 18200878367221826366 16992610 120 14201117912104874545 1754911 235 11530483341759063082 1818759 1 18407760335539784682 19841028 212 18409164442148209936 20105231 36 18114187466796057187 20156587 128 15213290882285914032 2026 5 18337671915567625382 20609170 114 12535048851038507965 20982279 24 18041859366690205595 21102433 48 17775279482701995359 21267235 1 18409167706223426424 21362267 20 18271522104189655919 21362267 313 14045197220800982942 21792961 116 18412260623985013005 21895431 317 18262232224063547450 232437 2 18410856568235005410 23576562 1 14491053707900315063 2851757 41 18411987936632871806 3991529 128 11312053275664895474 44389302 135 17918273122485424662 4625314 4 18335702788155614301 5028188 123 13984662560552125619 54039377 194 18411138030843759500 59521270 166 17894625929678742375 6081469 158 18113056039271592452 6201320 215 17345761785630741209 6673363 416 11818992976790479735 9937071 3 18411139130846355106 9962374 69 18341325682726217974 > 750.36 47.52 2.56 0.99 49.42 0.39 0.15 -27.84 0.19 2.64 -0.29 -2.58 -0.07 0.85 > 1689.681 > 387.8 > 2 5 10 $$$$