71760446 -OEChem-04242418193D 78 82 0 1 0 0 0 0 0999 V2000 0.4329 -0.9166 -1.4260 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5604 1.2344 2.5443 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4190 4.6561 1.5148 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3380 1.9288 0.7031 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1605 -1.0562 -0.4493 N 0 0 1 0 0 0 0 0 0 0 0 0 3.3202 1.6345 -0.3132 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0893 0.9410 -1.1410 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7812 -0.5366 -0.7688 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0559 1.9042 -0.7437 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9443 -1.4617 -1.1342 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6938 2.5208 1.5493 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3636 1.1191 -2.6424 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5096 0.8322 0.4577 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4590 1.3374 1.3206 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9489 -0.4718 0.2783 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9431 -2.2162 -1.1367 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3389 -1.6125 0.9399 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0340 -0.4505 -0.6501 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3857 -2.4266 0.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2407 0.8826 -1.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1180 3.6639 2.3823 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3112 1.4498 2.4394 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3452 -1.5506 -1.1565 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1628 -1.5374 0.9350 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2560 3.0831 -0.3522 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8633 -1.4374 -1.2228 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7248 -1.8948 2.2606 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8388 -3.5099 1.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2341 1.2811 -1.9056 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5696 -0.7346 -0.8377 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8605 -1.0546 -2.1267 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1664 -2.9717 2.9463 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0411 0.2851 -2.4619 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2228 -3.7779 2.3195 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8891 0.3768 -1.6175 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3844 -1.0899 0.2372 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0236 1.1329 -1.3224 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5190 -0.3338 0.5323 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8385 0.7776 -0.2476 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9932 1.2599 -0.6089 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5899 -0.5860 0.3056 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9458 1.6393 -1.3162 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1964 2.9324 -1.0323 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7189 -2.5073 -0.8940 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0558 -1.4582 -2.2256 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4724 2.9396 0.8999 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5336 0.7472 -3.2518 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5067 2.1781 -2.8849 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2770 0.6028 -2.9511 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8203 -2.3609 -1.7788 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2337 -2.9823 -1.4650 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9147 4.1320 2.9713 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6663 3.3556 3.0777 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6340 1.0293 3.1855 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7073 0.6334 1.8421 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1558 1.8755 2.9939 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5288 -2.6173 -0.9672 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2015 -1.4820 -2.2440 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2074 -1.3827 1.4417 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3693 -2.6129 0.9982 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9090 -1.0038 1.5315 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6976 3.3778 -1.2436 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2720 3.4846 -0.3892 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7739 3.4636 0.5498 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7349 -2.4865 -0.9718 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4624 -1.2762 2.7677 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3811 2.3215 -2.1754 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1033 -4.1587 0.5348 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5002 -1.8123 -2.5712 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4685 -3.1808 3.9683 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8211 0.5614 -3.1668 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7867 -4.6186 2.8510 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7556 5.3747 2.0767 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2611 0.6668 -2.4558 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1537 -1.9583 0.8484 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2720 1.9988 -1.9291 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1546 -0.6116 1.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7219 1.3662 -0.0181 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 16 1 0 0 0 0 2 14 2 0 0 0 0 3 21 1 0 0 0 0 3 73 1 0 0 0 0 4 9 1 0 0 0 0 4 11 1 0 0 0 0 4 14 1 0 0 0 0 5 10 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 13 1 0 0 0 0 6 20 1 0 0 0 0 6 25 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 40 1 0 0 0 0 8 10 1 0 0 0 0 8 41 1 0 0 0 0 9 42 1 0 0 0 0 9 43 1 0 0 0 0 10 44 1 0 0 0 0 10 45 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 11 46 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 12 49 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 19 1 0 0 0 0 17 27 2 0 0 0 0 18 20 1 0 0 0 0 18 26 2 0 0 0 0 19 28 2 0 0 0 0 20 29 2 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 23 30 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 26 31 1 0 0 0 0 26 65 1 0 0 0 0 27 32 1 0 0 0 0 27 66 1 0 0 0 0 28 34 1 0 0 0 0 28 68 1 0 0 0 0 29 33 1 0 0 0 0 29 67 1 0 0 0 0 30 35 2 0 0 0 0 30 36 1 0 0 0 0 31 33 2 0 0 0 0 31 69 1 0 0 0 0 32 34 2 0 0 0 0 32 70 1 0 0 0 0 33 71 1 0 0 0 0 34 72 1 0 0 0 0 35 37 1 0 0 0 0 35 74 1 0 0 0 0 36 38 2 0 0 0 0 36 75 1 0 0 0 0 37 39 2 0 0 0 0 37 76 1 0 0 0 0 38 39 1 0 0 0 0 38 77 1 0 0 0 0 39 78 1 0 0 0 0 M END > 71760446 > 1 > 1 45 44 26 12 40 11 39 28 25 36 41 6 29 2 31 46 38 4 23 13 47 27 42 8 30 20 37 15 10 9 48 18 32 43 33 34 5 22 17 24 3 21 14 7 19 16 35 > 49 1 -0.56 10 0.27 11 0.3 13 -0.24 14 0.71 15 -0.05 16 0.42 17 0.05 19 -0.14 2 -0.57 20 -0.15 21 0.28 23 0.41 24 0.27 25 0.26 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 -0.14 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.66 5 -0.81 6 0.05 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 70 0.15 71 0.15 72 0.15 73 0.4 74 0.15 75 0.15 76 0.15 77 0.15 78 0.15 8 0.28 9 0.3 > 7.2 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 5 cation 1 6 cation 5 6 13 15 18 20 rings 6 17 19 27 28 32 34 rings 6 18 20 26 29 31 33 rings 6 30 35 36 37 38 39 rings > 39 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 0446FA3E00000001 > 121.6042 > 50.837 > 10165383 225 17676210195579426454 10258939 38 16443058370859256663 10675989 125 18338794628033838432 11421498 54 18340773637151487834 11578080 2 15074574133083080060 12166972 35 17131270281264825203 12788726 201 18269553849752270459 1361 2 17676213506513837372 14068700 675 16630533916609966241 14114211 68 17749685021182177150 14400156 260 18342740680686664153 15001296 14 17774428504041308243 15183329 4 18413385420280075573 15320295 40 11095890311387518871 15439362 3 17900833943749004900 15849732 13 9871747975266525262 16114785 44 15143801953616386852 19319366 153 18261664930985533762 21033648 29 17823420577221488558 21792965 302 18412546526894125436 21927370 108 17464795901969727522 23559900 14 17489020582759557243 404807 78 17024327399175352307 4340502 62 13334734652376516486 437795 51 18187938312803793803 513532 50 17774425200584177762 57527295 17 18121777494637480182 57527306 92 17917705833886403816 6086070 43 18058711599395761461 > 770.05 14.95 4.14 2.8 27.37 0.32 -1.02 0.26 9.74 -2.73 -3.53 -2.07 0.4 -1.03 > 1663.847 > 422.7 > 2 5 10 $$$$