60192304 -OEChem-03282418173D 58 62 0 1 0 0 0 0 0999 V2000 4.5169 -0.9015 2.3867 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.8862 -1.4720 -0.0419 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9305 0.1237 -2.3054 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3459 -4.7587 0.4566 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2560 5.4232 0.4620 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2157 -0.7484 -1.0878 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4394 -2.7545 0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6355 0.7337 0.5230 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2730 -0.4792 -0.0710 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8035 -1.1561 -0.8738 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1253 -0.7692 -2.0454 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4566 -1.3107 0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5685 -2.4626 -1.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7714 -0.0417 -0.3743 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9937 -0.4089 0.1346 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5409 -1.7887 0.2848 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6299 1.3636 -0.2699 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8277 1.8282 0.2904 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5229 -0.3282 -1.2355 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7331 -2.0354 -0.6384 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2240 -3.9341 0.7236 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6248 2.3060 -0.5706 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0682 3.1838 0.5451 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8537 3.6641 -0.3197 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1300 -4.1826 1.9039 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0588 4.0948 0.2274 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6347 -0.1543 0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2274 -0.3775 1.3776 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3840 0.3914 -0.9073 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5109 5.8015 1.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5696 -0.0549 1.5783 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7263 0.7140 -0.7067 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3191 0.4909 0.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2716 -1.5342 -2.8155 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0582 0.1913 -2.5325 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4870 -0.7011 0.9211 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7574 -2.3361 0.2489 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2099 -2.3625 -2.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8777 -3.2906 -1.3469 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8615 -1.9000 1.3254 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5570 0.7738 0.9365 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9144 -3.1087 -0.7602 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5902 -1.5944 -1.6311 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3272 2.0000 -0.9924 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0225 3.4552 0.9792 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8006 -0.8728 0.7381 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0748 4.3848 -0.5569 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9133 -5.1687 2.3264 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9511 -3.4320 2.6781 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1778 -4.1719 1.5936 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6328 -1.6448 -0.6404 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9996 0.5950 -1.8963 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4975 6.8904 1.1393 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6494 5.3773 2.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3423 5.5633 0.3516 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0308 -0.2287 2.5459 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3110 1.1393 -1.5174 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3641 0.7422 0.6922 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 20 1 0 0 0 0 2 51 1 0 0 0 0 3 19 2 0 0 0 0 4 21 2 0 0 0 0 5 26 1 0 0 0 0 5 30 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 19 1 0 0 0 0 7 13 1 0 0 0 0 7 16 1 0 0 0 0 7 21 1 0 0 0 0 8 15 1 0 0 0 0 8 18 1 0 0 0 0 8 41 1 0 0 0 0 9 19 1 0 0 0 0 9 27 1 0 0 0 0 9 46 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 16 20 1 0 0 0 0 16 40 1 0 0 0 0 17 18 2 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 25 1 0 0 0 0 22 24 2 0 0 0 0 22 44 1 0 0 0 0 23 26 2 0 0 0 0 23 45 1 0 0 0 0 24 26 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 28 31 2 0 0 0 0 29 32 1 0 0 0 0 29 52 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 31 33 1 0 0 0 0 31 56 1 0 0 0 0 32 33 2 0 0 0 0 32 57 1 0 0 0 0 33 58 1 0 0 0 0 M END > 60192304 > 1 > 1 49 47 36 38 45 11 51 39 21 43 20 7 44 41 16 10 28 32 15 5 33 17 46 19 50 26 30 12 22 42 25 35 8 40 13 34 23 14 24 37 9 18 3 27 4 48 29 6 31 2 > 42 1 -0.19 10 0.16 11 0.22 12 0.22 13 0.3 14 -0.16 15 -0.33 16 0.48 18 -0.15 19 0.69 2 -0.68 20 0.28 21 0.57 22 -0.15 23 -0.15 24 -0.15 25 0.06 26 0.08 27 0.12 28 0.19 29 -0.15 3 -0.57 30 0.28 31 -0.15 32 -0.15 33 -0.15 4 -0.57 41 0.27 44 0.15 45 0.15 46 0.37 47 0.15 5 -0.36 51 0.4 52 0.15 56 0.15 57 0.15 58 0.15 6 -0.51 7 -0.66 8 0.03 9 -0.55 > 7.2 > 13 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 cation 1 8 donor 1 9 donor 4 6 10 11 12 rings 5 8 14 15 17 18 rings 6 17 18 22 23 24 26 rings 6 27 28 29 31 32 33 rings 6 7 10 13 14 15 16 rings > 33 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 0396763000000001 > 94.1462 > 66.158 > 10074138 170 18409450262930398945 10319926 262 18270113510341400766 10930396 42 18195781141807343120 1100329 8 18265059222617984327 11049842 53 18046654234241870726 11059845 2 17905866117096296408 11135609 187 17976251345317530157 11297750 10 17756138244363058991 11456790 92 18116729581193858915 12128747 34 18200319801997263886 12596602 18 18040430015112683720 12788726 201 18334580169799049146 13140716 1 18266469882644772781 13782708 43 17560817515275061926 14028597 1 18040712550503413323 14068700 686 18272941496564886870 14394314 77 18408886244178791859 14565420 104 17764878987561585305 14705955 166 18272357664464278000 14844126 61 18262801894580444699 14856354 85 18337675329887245470 15950262 2 15336617539305953977 15968369 153 18058441187843971556 17780758 139 18188202221422441954 19246450 95 17252559311716673432 20101258 96 18266745868589936786 20642791 13 18272660000603527525 21033648 29 18124327008081894012 21033650 10 18265075590927785950 21133410 221 17701224080780044800 21591340 35 17048805478567912024 21639891 77 18189618418511400867 21796203 349 17468513698316613274 21927370 108 18269284620076162155 22956985 138 17253995766948613507 23522609 53 17823156575079307700 24180151 40 18191572065974586707 24771293 8 18131079204284020617 283562 15 18339078190880788205 3418910 222 18119255202173535532 376196 1 17769658594302169621 4058900 60 17766851519890326832 4144715 1 18411424999674537320 469060 322 18340784700881747681 508706 21 18201990011372258884 550186 7 18343589542650321958 56638632 33 17899700351602304221 7226269 152 18408879664020304335 7808743 9 18268711615208688040 9849439 229 17980763735840550297 9896288 288 18337398144891617803 9981440 41 18119817906743472369 > 628.45 13.75 6.55 1.56 30.57 6.46 0.04 -0.26 4.14 -14.03 2.89 1.48 -0.73 -0.62 > 1379.763 > 342.2 > 2 5 10 $$$$