60186787 -OEChem-04262415053D 76 81 0 1 0 0 0 0 0999 V2000 1.1191 -4.2874 0.0450 S 0 0 0 0 0 0 0 0 0 0 0 0 6.8573 4.0764 -0.2535 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.8942 4.3720 1.7372 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2033 -4.7740 -1.3148 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8473 -5.1874 1.1447 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3712 3.7364 -0.8283 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1690 -0.7197 -0.9146 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3043 -1.6788 -1.3592 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5319 1.9418 0.3226 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0050 -2.9863 0.1041 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2249 1.9797 0.0885 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7418 1.9374 -0.3107 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4537 -0.4347 0.4026 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9686 -0.9822 -0.9656 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5585 -1.6088 1.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4298 0.6109 0.9745 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7974 0.2654 0.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9160 1.6431 0.2837 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8271 2.6442 0.4787 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2587 -1.8877 -0.8696 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2975 -2.4687 1.4681 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1029 -0.2467 -0.0814 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9715 0.8489 -0.1429 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9216 3.3481 1.8311 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5332 2.6301 -0.3066 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6411 -1.5282 -0.3337 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3394 0.7236 -0.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6170 -3.4258 0.4051 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0066 -1.6688 -0.6085 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8429 -0.5580 -0.6440 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3778 -2.8865 -0.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0395 -3.2838 1.7269 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0481 2.4836 -0.2958 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5614 -2.2055 -0.3476 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2232 -2.6028 2.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9841 -2.0636 0.9741 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1577 1.6383 -0.3026 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2254 3.8670 -0.2745 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9733 0.4576 -0.9366 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4445 2.1763 -0.2879 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5122 4.4050 -0.2598 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6218 3.5597 -0.2664 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8140 -1.8603 -2.6869 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7562 -0.1561 -1.6562 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7758 -1.5633 -1.4319 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3912 -2.2680 1.1485 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7869 -1.2293 2.4173 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6495 0.7945 2.0356 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5866 0.2218 0.9690 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9144 3.3927 -0.3194 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1283 -1.2974 -0.5717 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4519 -2.3055 -1.8634 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4881 -3.3005 2.1540 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5444 -1.8917 1.8607 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5886 2.9228 0.0829 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9680 3.8205 2.0909 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1993 2.6625 2.6393 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0120 -2.4130 -0.3292 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9346 1.6279 -0.4406 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4093 -2.6607 -0.7988 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7133 0.9243 -0.3179 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9348 4.8101 2.6043 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0113 -3.0183 -1.6435 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4613 -3.6924 2.5507 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5516 -2.4909 3.0405 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9044 -1.5327 1.2018 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0256 0.5633 -0.3193 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4042 4.5724 -0.2422 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9984 0.1440 -1.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6677 1.1397 -1.7373 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9970 0.9487 0.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3081 1.5178 -0.2934 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6517 5.4819 -0.2376 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7791 -2.9198 -2.9625 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8504 -1.3597 -2.8317 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5279 -1.3782 -3.3628 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 10 1 0 0 0 0 1 28 1 0 0 0 0 2 42 1 0 0 0 0 3 24 1 0 0 0 0 3 62 1 0 0 0 0 6 25 2 0 0 0 0 7 30 1 0 0 0 0 7 39 1 0 0 0 0 8 34 1 0 0 0 0 8 43 1 0 0 0 0 9 16 1 0 0 0 0 9 19 1 0 0 0 0 9 25 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 11 18 1 0 0 0 0 11 23 1 0 0 0 0 11 55 1 0 0 0 0 12 25 1 0 0 0 0 12 33 1 0 0 0 0 12 61 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 14 20 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 21 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 18 2 0 0 0 0 17 22 1 0 0 0 0 18 19 1 0 0 0 0 19 24 1 0 0 0 0 19 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 22 23 2 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 26 29 2 0 0 0 0 26 58 1 0 0 0 0 27 30 2 0 0 0 0 27 59 1 0 0 0 0 28 31 1 0 0 0 0 28 32 2 0 0 0 0 29 30 1 0 0 0 0 29 60 1 0 0 0 0 31 34 2 0 0 0 0 31 63 1 0 0 0 0 32 35 1 0 0 0 0 32 64 1 0 0 0 0 33 37 2 0 0 0 0 33 38 1 0 0 0 0 34 36 1 0 0 0 0 35 36 2 0 0 0 0 35 65 1 0 0 0 0 36 66 1 0 0 0 0 37 40 1 0 0 0 0 37 67 1 0 0 0 0 38 41 2 0 0 0 0 38 68 1 0 0 0 0 39 69 1 0 0 0 0 39 70 1 0 0 0 0 39 71 1 0 0 0 0 40 42 2 0 0 0 0 40 72 1 0 0 0 0 41 42 1 0 0 0 0 41 73 1 0 0 0 0 43 74 1 0 0 0 0 43 75 1 0 0 0 0 43 76 1 0 0 0 0 M END > 60186787 > 1.2 > 1 20 35 67 3 22 62 57 39 53 46 65 13 47 51 26 50 37 10 52 61 30 14 48 45 16 27 17 60 8 42 23 24 31 40 66 54 64 63 25 32 19 4 7 18 36 33 29 6 56 21 55 15 11 41 43 59 49 44 28 9 34 58 38 5 68 12 2 > 54 1 1.45 10 -0.85 11 0.03 12 -0.55 13 0.18 16 0.3 17 -0.18 18 -0.33 19 0.48 2 -0.19 20 0.36 21 0.36 23 -0.15 24 0.28 25 0.69 26 -0.15 27 -0.15 28 -0.01 29 -0.15 3 -0.68 30 0.08 31 -0.15 32 -0.15 33 0.12 34 0.08 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 0.28 4 -0.65 40 -0.15 41 -0.15 42 0.19 43 0.28 5 -0.65 55 0.27 58 0.15 59 0.15 6 -0.57 60 0.15 61 0.37 62 0.4 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 7 -0.36 72 0.15 73 0.15 8 -0.36 9 -0.66 > 9.6 > 16 1 11 cation 1 11 donor 1 12 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 5 11 17 18 22 23 rings 6 10 13 14 15 20 21 rings 6 22 23 26 27 29 30 rings 6 28 31 32 34 35 36 rings 6 33 37 38 40 41 42 rings 6 9 13 16 17 18 19 rings > 43 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 039660A300000001 > 122.7384 > 81.396 > 10050765 1 18337388233030569693 10290309 65 17831878106208818113 10675989 125 18409163346108583674 11135609 187 18336824307523187401 11135926 11 18337665426040378893 11763715 3 17617399289314290447 12440605 4 18270136612701825489 12522641 33 18336543923209655221 12977781 61 17531544169030487227 1361 2 18409165523984180514 14725015 67 18261664879872635594 15001296 14 18408600383291794758 15082195 135 18339646646286860050 15320467 1 18337392617980337720 15351339 4 18412829088391593264 15439362 3 18335133220396028941 15444296 7 17988913479792974902 15815584 197 18193016995693220143 15890870 6 18338516477240359356 15927050 60 18123184868687369086 16067689 302 18340492274741433727 17852330 134 18192126263227823261 21133410 38 18200333068317434184 21344244 246 18337669815080113207 24771750 20 18261399996306961095 3383291 50 18123753324746113905 4017518 198 18268155430265913348 45266715 3 18411142475924356508 469060 322 18050849923183759018 5265222 85 17613726228898119525 5776283 40 18268450031095424766 6669772 16 18336264647139713606 6700243 42 17123406285802963774 99344 41 18337668723710274061 9961470 85 18267582597703617272 > 826.36 16.84 7.29 1.49 23.45 0.57 -0.07 4.92 5.99 -11.53 -1.09 -1.07 -0.85 -1.82 > 1794.262 > 457.9 > 2 5 10 $$$$