44601668 -OEChem-04202401533D 45 48 0 0 0 0 0 0 0999 V2000 -0.2140 -0.9706 0.0219 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.8798 -0.3619 -1.1132 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.5249 -1.1827 0.8686 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.1561 0.8807 0.6496 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8989 -1.4115 -1.1746 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8110 -1.1651 1.3260 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2574 1.1639 0.9407 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4294 0.8973 -1.2591 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2182 0.7023 -0.1701 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6070 0.9080 -0.2341 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5884 1.3294 0.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3741 -1.7451 0.0567 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8396 1.5776 -0.2641 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6701 1.1583 -0.7241 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2444 1.1583 -0.1702 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6940 1.6057 1.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9212 1.2659 -1.3546 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0371 -1.9224 1.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9648 -2.1785 -1.1301 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9497 0.8191 -1.3249 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8727 1.0977 1.0737 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9113 0.3595 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9314 1.7091 0.8159 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0452 1.5426 -0.5663 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2832 0.4198 -1.2358 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2062 0.6985 1.1629 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2910 -2.5332 1.2985 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2184 -2.7895 -1.1028 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8816 -2.9666 0.1115 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3373 -0.0667 0.1038 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8396 1.2219 1.8606 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6599 2.6397 -0.4028 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6030 1.7339 2.5326 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0199 1.1375 -2.4277 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5976 -1.5917 2.2078 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4687 -2.0457 -2.0874 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4748 0.8647 -2.3021 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3373 1.3616 1.9826 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8210 1.9230 1.4032 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0206 1.6286 -1.0383 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8148 0.1606 -2.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6874 0.6550 2.1364 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8082 -2.6694 2.2437 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6796 -3.1248 -2.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8585 -3.4405 0.1326 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 6 2 0 0 0 0 1 9 1 0 0 0 0 1 12 1 0 0 0 0 2 30 1 0 0 0 0 3 30 1 0 0 0 0 4 30 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 31 1 0 0 0 0 8 10 2 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 9 13 2 0 0 0 0 11 14 1 0 0 0 0 11 16 2 0 0 0 0 12 18 2 0 0 0 0 12 19 1 0 0 0 0 13 15 1 0 0 0 0 13 32 1 0 0 0 0 14 17 2 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 16 23 1 0 0 0 0 16 33 1 0 0 0 0 17 24 1 0 0 0 0 17 34 1 0 0 0 0 18 27 1 0 0 0 0 18 35 1 0 0 0 0 19 28 2 0 0 0 0 19 36 1 0 0 0 0 20 25 1 0 0 0 0 20 37 1 0 0 0 0 21 26 2 0 0 0 0 21 38 1 0 0 0 0 22 25 2 0 0 0 0 22 26 1 0 0 0 0 22 30 1 0 0 0 0 23 24 2 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 27 29 2 0 0 0 0 27 43 1 0 0 0 0 28 29 1 0 0 0 0 28 44 1 0 0 0 0 29 45 1 0 0 0 0 M END > 44601668 > 0.8 > 1 6 4 2 3 5 > 45 1 1.33 10 0.14 11 -0.15 12 -0.01 13 -0.18 14 0.23 15 0.03 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.34 20 -0.15 21 -0.15 22 -0.14 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.34 30 1.16 31 0.27 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 -0.34 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.65 6 -0.65 7 0.03 8 -0.57 9 0.03 > 5 > 8 1 5 acceptor 1 6 acceptor 1 7 donor 3 7 8 10 cation 5 7 8 10 11 14 rings 6 11 14 16 17 23 24 rings 6 12 18 19 27 28 29 rings 6 15 20 21 22 25 26 rings > 30 > 0 > 0 > 1 > 0 > 0 > 1 > 2 > 02A8914400000001 > 77.3251 > 40.722 > 10165383 225 18411702123623030476 11963148 33 18188203320702260531 12236239 1 17917994967043036461 12422481 6 18118093946073754674 12597179 24 18261395580717044978 12730499 353 18341899614552331900 12788726 201 16773524287152780313 13140716 1 18193275427949367544 13533116 47 18341612581503013451 13692114 37 18270389611855555922 14118638 360 18411981330756756101 14190465 44 17843115897325252289 15537594 2 18201433701400750357 1577012 14 18060699473579727293 16112460 7 18341343219078227323 19377110 9 17917707985569774745 20554085 129 18201145655620319480 20691752 17 17169563912880404816 20771845 171 17676498246161200982 20775438 99 18410568496411315207 21033648 29 17385724643690093527 21781051 124 18188504557255529178 22149856 69 18261973877216050681 22224240 67 18336542819819849896 22393880 68 17824258203329186687 23559900 14 16733847297277978427 23569943 247 17843703075020053582 25147074 1 18270947025189743278 3411729 13 18408884036481205610 4093350 32 18200882781640461059 42630746 31 18334857199658512634 4340502 62 18334857229586049278 5104073 3 18339648824441382577 513532 50 17275384296819903530 5265222 85 18193851564696995636 57527295 17 17414190974269697276 5895379 119 16698940981836068416 59755656 215 18408890646161619406 6669772 16 18113897156560247194 > 577.71 15.39 2.79 1.43 20.93 2.15 0.01 -4.57 0.76 -4.76 0.12 -0.4 0.08 0.05 > 1278.564 > 312.4 > 2 5 10 $$$$