60192329 -OEChem-04162415043D 63 68 0 1 0 0 0 0 0999 V2000 3.1193 2.5919 -1.4426 S 0 0 0 0 0 0 0 0 0 0 0 0 3.3590 4.8700 0.3857 S 0 0 0 0 0 0 0 0 0 0 0 0 -8.0667 1.5315 -2.3743 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4895 3.5595 -2.3201 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9337 1.5225 -1.9872 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1610 -2.9847 3.1500 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5187 2.2026 0.9779 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5701 -5.6130 -1.4763 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9485 1.9314 -0.3957 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4727 0.1763 1.3975 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0605 -3.2150 0.7509 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7843 0.2574 0.9114 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8356 0.3416 0.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7960 1.0585 -0.8026 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2202 1.0079 0.7587 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1750 0.8507 1.6159 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8147 -1.2051 0.4714 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2744 -1.8818 0.9651 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5068 -1.3066 1.5809 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7051 -2.1345 -0.1204 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1351 -3.3980 0.0872 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6385 -1.6726 3.0573 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5993 0.9758 1.0767 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9235 -2.0626 -0.8273 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1117 3.4863 -0.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7375 -4.5828 -0.3531 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5351 -3.2404 -1.2737 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9515 -4.4810 -1.0354 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3877 3.3046 0.2003 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7521 4.3146 1.1369 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8783 0.5828 0.0716 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7409 5.2296 1.3307 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9948 -0.2522 0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8389 1.7382 -0.7088 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9224 -6.8534 -1.2014 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0716 0.0681 -0.8009 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9157 2.0585 -1.5355 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0320 1.2233 -1.5816 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1049 1.6388 -1.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0444 0.4435 -1.6745 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1023 0.3857 0.5920 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3661 1.5590 1.6936 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1544 0.6049 2.6330 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2797 1.9394 1.5651 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3509 -1.7217 1.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6960 -3.9569 1.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3414 -1.0011 3.5622 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6792 -1.6290 3.5846 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3965 -1.1097 -1.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2280 -5.5160 -0.1473 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4765 -3.1760 -1.8140 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8871 -0.6143 1.4212 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2426 -3.1954 4.0957 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0309 2.4872 -0.0988 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7072 4.3670 1.6431 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7475 6.0922 1.9821 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0382 -1.1554 0.6289 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9906 2.4108 -0.7360 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5529 -7.6458 -1.6181 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9518 -6.9215 -1.7044 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8474 -7.0397 -0.1246 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9411 -0.5816 -0.8369 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8840 2.9548 -2.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 9 1 0 0 0 0 1 25 1 0 0 0 0 2 25 1 0 0 0 0 2 32 1 0 0 0 0 3 38 1 0 0 0 0 6 22 1 0 0 0 0 6 53 1 0 0 0 0 7 23 2 0 0 0 0 8 28 1 0 0 0 0 8 35 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 10 19 1 0 0 0 0 10 23 1 0 0 0 0 11 18 1 0 0 0 0 11 21 1 0 0 0 0 11 46 1 0 0 0 0 12 23 1 0 0 0 0 12 31 1 0 0 0 0 12 52 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 19 22 1 0 0 0 0 19 45 1 0 0 0 0 20 21 2 0 0 0 0 20 24 1 0 0 0 0 21 26 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 24 27 2 0 0 0 0 24 49 1 0 0 0 0 25 29 2 0 0 0 0 26 28 2 0 0 0 0 26 50 1 0 0 0 0 27 28 1 0 0 0 0 27 51 1 0 0 0 0 29 30 1 0 0 0 0 29 54 1 0 0 0 0 30 32 2 0 0 0 0 30 55 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 32 56 1 0 0 0 0 33 36 1 0 0 0 0 33 57 1 0 0 0 0 34 37 2 0 0 0 0 34 58 1 0 0 0 0 35 59 1 0 0 0 0 35 60 1 0 0 0 0 35 61 1 0 0 0 0 36 38 2 0 0 0 0 36 62 1 0 0 0 0 37 38 1 0 0 0 0 37 63 1 0 0 0 0 M END > 60192329 > 1 > 1 34 57 47 66 46 11 80 65 42 18 49 75 62 14 79 51 63 74 45 30 33 16 60 76 77 12 58 35 73 29 59 56 82 24 9 72 40 37 31 38 21 36 32 70 25 15 50 39 8 3 43 28 67 78 5 22 64 23 71 7 27 69 13 61 26 20 81 54 17 6 19 68 10 41 52 55 2 53 48 4 44 > 50 1 1.5 10 -0.66 11 0.03 12 -0.55 13 0.16 14 0.31 15 0.31 16 0.3 17 -0.16 18 -0.33 19 0.48 2 -0.08 21 -0.15 22 0.28 23 0.69 24 -0.15 25 -0.02 26 -0.15 27 -0.15 28 0.08 29 -0.15 3 -0.19 30 -0.15 31 0.12 32 -0.11 33 -0.15 34 -0.15 35 0.28 36 -0.15 37 -0.15 38 0.19 4 -0.65 46 0.27 49 0.15 5 -0.65 50 0.15 51 0.15 52 0.37 53 0.4 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 6 -0.68 62 0.15 63 0.15 7 -0.57 8 -0.36 9 -0.75 > 8.2 > 15 1 11 cation 1 11 donor 1 12 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 4 9 13 14 15 rings 5 11 17 18 20 21 rings 5 2 25 29 30 32 rings 6 10 13 16 17 18 19 rings 6 20 21 24 26 27 28 rings 6 31 33 34 36 37 38 rings > 38 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 0396764900000001 > 95.9706 > 76.326 > 10290309 65 17980783824156448344 10305334 12 17386836387089863008 10653451 467 18334287635898664780 10673678 19 18340200894472216817 11115154 58 17905332819112289533 11297750 10 17391686251255031515 11331351 85 17405725683090033512 11720765 8 18196085543208696551 11763715 3 16915952751077029738 12788726 201 16892034898813306298 13540713 4 18041864877423273083 13540713 5 17845101671290907041 13692114 37 18191581067429486653 14068700 675 17627501645511016483 15082195 135 18411983520641307971 15324884 4 17823726155681525163 15439362 3 18411134719255318621 15775530 1 17971223466840608107 15950262 2 15433175761525924534 16114785 44 17766552830494224532 16988056 13 18263924337016858940 19304144 158 18188478195031271941 19304671 126 17971450942169861885 19319366 153 18201433722374660773 20554085 129 18129084788189902456 20775438 99 18409437095146842375 21304303 282 17910381024887325182 21859007 373 18190179173378292532 22182313 1 17898037787005241187 23522609 53 17560816403305741377 23559900 14 18338240353855897987 23569943 247 13824850667264922404 24771293 8 18197497316893453442 24941158 1 18191846977518485797 25025965 108 16480553818133026108 376196 1 18189054351127731992 4015057 19 18120395175648645898 4017518 198 18339650044528462780 4046055 25 17691131426771137662 4366758 6 18270953670031755216 44802255 64 17977397345338053388 45266715 3 18272660077760439004 46194498 28 18261669269397582695 5080951 261 17127900393820796430 508180 173 17682685017365050681 6004065 56 18339640028269134566 6669772 16 18342177820721515349 6695519 79 18053688024514065203 6700243 42 16765096324462951742 9981440 41 18193279812899233681 > 733.18 14.59 9.06 2.21 27.89 11.22 0.71 -18.68 -7.43 -19.45 -2.56 1.47 0.28 5.04 > 1586.185 > 407.7 > 2 5 10 $$$$