16219401 -OEChem-03292403463D 34 37 0 0 0 0 0 0 0999 V2000 0.1100 -0.5800 1.9402 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0239 -1.5550 -0.3047 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4499 -0.2435 1.8478 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3267 0.2145 -1.5909 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1127 -0.4930 -0.6874 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1025 0.4760 -0.3617 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2923 -0.2165 -0.1268 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7092 -1.7321 -0.6436 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3130 -0.2074 -0.1443 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3064 -0.2627 -1.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7298 0.0162 -0.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3677 -0.0149 0.8199 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1005 1.8801 -0.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4851 0.4276 0.2207 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1495 -0.3753 1.3408 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9806 -2.6307 -0.1586 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2865 2.5379 0.1025 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4592 1.8207 0.3308 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7286 0.1671 0.8957 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4016 0.3783 -0.3072 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6694 0.3929 -1.5017 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3068 -2.7205 -0.8246 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5146 -0.1312 -2.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1949 2.4541 -0.4182 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4014 -0.1248 0.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3608 -2.6172 0.8661 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7903 -2.4719 -0.8753 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4916 -3.5875 -0.3589 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7059 -0.3037 2.8261 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2910 3.6208 0.1946 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3689 2.3519 0.5991 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2603 0.1490 1.8395 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4759 0.5292 -0.3199 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1727 0.5555 -2.4499 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 2 16 1 0 0 0 0 3 12 1 0 0 0 0 3 15 1 0 0 0 0 3 29 1 0 0 0 0 4 11 1 0 0 0 0 4 21 2 0 0 0 0 5 6 1 0 0 0 0 5 8 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 13 2 0 0 0 0 7 14 2 0 0 0 0 8 22 1 0 0 0 0 9 10 2 3 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 10 23 1 0 0 0 0 11 12 2 0 0 0 0 12 19 1 0 0 0 0 13 17 1 0 0 0 0 13 24 1 0 0 0 0 14 18 1 0 0 0 0 14 25 1 0 0 0 0 16 26 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 17 18 2 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 19 20 2 0 0 0 0 19 32 1 0 0 0 0 20 21 1 0 0 0 0 20 33 1 0 0 0 0 21 34 1 0 0 0 0 M END > 16219401 > 0.6 > 1 4 3 2 > 30 1 -0.57 10 -0.1 11 0.34 12 0.12 13 -0.15 14 -0.15 15 0.62 16 0.26 17 -0.15 18 -0.15 19 -0.15 2 0.05 20 -0.15 21 0.16 22 0.15 23 0.15 24 0.15 25 0.15 29 0.37 3 -0.55 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 4 -0.62 5 -0.05 7 -0.15 8 -0.3 9 -0.01 > 1.2 > 8 1 1 acceptor 1 2 cation 1 3 donor 1 4 acceptor 5 2 5 6 7 8 rings 5 3 9 11 12 15 rings 6 4 11 12 19 20 21 rings 6 6 7 13 14 17 18 rings > 21 > 0 > 0 > 0 > 1 > 0 > 1 > 2 > 00F77D0900000001 > 65.1232 > 40.791 > 10366900 7 17988350521228194527 10369192 42 16983758826162162080 10498660 4 18271520884439249801 10912923 1 17967810574584934190 1100329 8 13590545227971493722 11471102 20 15554445206710278512 11796584 16 18130510743640022086 12107183 9 17757824529272538578 12236239 1 17894347778647898975 12390115 104 17986966150469677481 12403259 415 17417809577745572898 12596602 18 17603592923883560617 12616971 3 17313100843770700724 12788726 201 17898020276244915779 13583140 156 17846490439853718590 13782708 43 17489306425185843431 13965767 371 17467080648202947149 14341114 328 17894354358284952528 14386348 63 17203610393339286244 15309172 13 16081088168963513594 15806764 133 17632018640682336984 17349148 13 16805315609286901408 17844677 252 18271529796706891960 18186145 218 17203605973712534482 200 152 16660353805631464087 204376 136 16008756831222317066 20645477 56 18343585118459245933 20645477 70 15913333464132624148 21033648 29 17203317910160962256 21033650 10 18192175745002545132 21065201 7 18272087201762757438 21792961 116 17489319572913477924 221357 26 15841263749602496001 2297311 6 18271252710954642887 23175994 123 16702307870654173161 23402539 116 18333728043892257198 23493267 7 18201435848436180523 23536379 177 18411420597174796902 23557571 272 18202567301704003725 23559900 14 18129671798713080918 23566358 27 17823412687098144898 474 4 17385732417233044988 5161694 15 17346595266224026824 5281201 14 17703791461599002224 602551 16 18342453798351440742 6049 1 17632009853120908689 77492 1 17894625950705166135 7808743 9 18339362963849712761 > 411.36 10.89 1.93 1.37 6.38 0.03 -0.32 -2.05 0.71 -4.04 0.12 1.57 0.1 -0.44 > 930.82 > 215.4 > 2 5 10 $$$$