123692 -OEChem-04262404423D 46 49 0 0 0 0 0 0 0999 V2000 1.1541 0.4080 -1.5167 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8436 -0.5768 -0.0071 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1919 0.7325 -0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7327 1.4860 -1.2746 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6234 1.5271 1.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2320 1.7923 -1.2177 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1199 1.8475 1.2953 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5936 2.5687 0.0411 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4624 -1.3577 -1.1924 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5155 -1.2967 1.2315 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3383 0.5445 -0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1739 -2.7114 -1.2134 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2289 -2.6484 1.2896 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9079 -3.4978 0.0652 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1843 0.4672 1.0422 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5546 0.2898 0.6535 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6834 0.2397 -0.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7261 0.1655 1.4391 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9381 0.0709 -1.3559 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9721 -0.0021 0.8292 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0746 -0.0488 -0.5538 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5063 1.0263 -2.2401 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2127 2.4557 -1.3258 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0934 2.4926 1.2197 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3105 1.0895 2.1925 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8119 0.8632 -1.2643 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5146 2.3822 -2.0976 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3224 2.4765 2.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6980 0.9263 1.4331 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1384 3.5660 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6784 2.7165 0.0862 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4032 -1.6211 -1.2105 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 -0.8867 -2.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8572 -0.7773 2.1292 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4467 -1.5037 1.3416 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8410 -3.2951 -2.0795 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2543 -2.5567 -1.3291 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3134 -2.4897 1.3492 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9351 -3.1864 2.1983 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5085 -4.4139 0.0751 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8545 -3.8024 0.0963 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8704 0.5304 2.0764 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6617 0.2000 2.5239 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0278 0.0333 -2.4378 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8636 -0.0963 1.4428 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0478 -0.1794 -1.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 17 1 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 11 1 0 0 0 0 4 6 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 7 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 8 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 12 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 13 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 15 2 0 0 0 0 12 14 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 14 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 16 1 0 0 0 0 15 42 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 2 0 0 0 0 18 20 1 0 0 0 0 18 43 1 0 0 0 0 19 21 1 0 0 0 0 19 44 1 0 0 0 0 20 21 2 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 M END > 123692 > 0.6 > 2 7 10 8 1 9 5 3 6 4 11 > 17 1 -0.08 10 0.27 11 -0.14 15 -0.15 17 0.04 18 -0.15 19 -0.15 2 -0.81 20 -0.15 21 -0.15 3 0.45 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 9 0.27 > 4.4 > 5 1 2 cation 5 1 11 15 16 17 rings 6 16 17 18 19 20 21 rings 6 2 9 10 12 13 14 rings 6 3 4 5 6 7 8 rings > 21 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0001E32C00000002 > 49.5453 > 25.434 > 107951 10 18115323167217317386 11405975 8 18412541003728888408 11796584 16 18341900633240959254 121448 382 18271515413014495949 12346177 29 18410569600269481846 12363563 72 18052535770450919342 12500047 106 18412543176496913260 12553582 1 18047761673841256026 12616971 3 17240203223461146556 12633257 1 16987180406946062354 12643181 29 18196945379627050054 12714826 92 18341622571755231898 12788726 201 18190470530900132259 13004483 165 18123472945313435743 13135754 10 17970938689129232651 13149001 5 18270662264784707449 13224815 77 15770060557893307288 133893 2 17543905703462889993 13583140 156 17917421047858893522 13681431 1 17472697409063710783 13931106 250 18201713007113437039 14178342 30 18410289216494227706 14289901 80 18200312242759097232 14468879 13 16770660136207767536 15163728 17 17901670358628218597 15309172 13 18190181191938724261 15375358 24 17632572717681632804 16752209 62 18335687386513978859 16945 1 18410579526281690223 1813 80 17908432698736222823 20645476 183 18335137553458920037 20645477 70 16056599795130925100 20681677 76 17774145933674227552 21033648 29 18265601096687492600 21452121 199 17761207017712958311 21731516 1 18120942972951898818 22224240 67 18341060614836445049 22907989 373 18338802333120187429 2306618 200 13686295760042612633 23419403 2 15479542209529000095 23557571 272 18272079556789529528 23559900 14 18202006483082873150 23598288 3 18043271182569402807 23728640 28 18334857220933149123 3027735 51 18341325665135860095 312423 11 18042978747142244572 3380486 145 17412448509773474935 3759504 43 18337675217906449801 4015057 19 17417797436232178400 4340502 62 18198075681590046961 463206 1 17758664929867085874 4921388 177 18411983572275542854 559249 180 18262792965786125306 59755656 520 18269554953548575637 6049 1 17917433198015594368 7615 1 17822573923287868860 81228 2 18337948021454680427 9709674 26 17418088811087127740 9981440 41 17346021286974080358 > 431.04 8.12 2.98 1.67 10.99 2.45 0.05 -1.89 -0.33 -5.43 -0.08 -0.01 -0.02 0.02 > 916.054 > 242 > 2 5 10 $$$$