60193968 -OEChem-05072401213D 67 71 0 1 0 0 0 0 0999 V2000 2.4800 -3.5213 -2.5213 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3437 -0.5533 1.7779 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9965 2.2643 -2.1681 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2934 -3.1310 -0.1436 N 0 0 2 0 0 0 0 0 0 0 0 0 -2.1100 -1.0276 1.3846 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2284 0.6249 0.1131 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8364 -1.7866 -0.5105 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3927 -1.6401 -1.4423 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3603 -3.1759 -1.4819 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8504 -0.8229 0.6597 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3465 -4.1438 -0.0691 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6765 -0.9300 -0.9520 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6809 -3.9059 -1.4096 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8058 -4.3983 1.3696 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7628 -3.3672 1.9712 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1136 -2.0587 2.4263 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2552 0.0759 -1.7259 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2547 -1.2945 0.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3150 -0.3179 1.1388 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4122 0.7173 -1.2838 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4118 -0.6532 0.7059 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9907 0.3526 -0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3644 2.2251 1.2281 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2414 3.5713 1.8796 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8360 3.4536 0.5068 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1757 1.0099 0.3851 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1711 1.5625 0.7677 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9545 1.8359 -0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8239 2.6308 -1.1486 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8062 2.2300 1.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5452 3.8199 -1.2554 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5273 3.4193 0.9152 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3969 4.2141 -0.2235 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6472 2.7209 -2.1022 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7735 -1.7915 -1.0875 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0780 -1.2274 -2.4143 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2724 -3.5532 -2.3002 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0385 -0.9556 1.3773 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7941 0.2124 0.3104 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9320 -5.0959 -0.4276 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2070 -3.9269 -0.7147 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5092 -4.9859 -1.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2511 -3.7466 -0.4927 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9375 -4.5349 2.0269 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3317 -5.3627 1.3704 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1985 -3.8343 2.8645 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5962 -3.1846 1.2831 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0996 -2.2186 2.8084 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7005 -1.6622 3.2644 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8140 0.3696 -2.6744 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8405 -2.0667 0.9028 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3085 -4.0274 -2.4663 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8514 1.4997 -1.8981 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8505 -0.9476 1.6564 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1361 1.5691 1.6187 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5702 0.4456 -0.6390 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9111 3.7977 2.7006 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2629 4.0286 1.9654 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2554 3.8321 -0.3261 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9047 3.6010 0.4066 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9234 1.6691 1.9416 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4489 4.4443 -2.1395 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1853 3.7306 1.7213 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9572 5.1409 -0.3059 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0956 2.2806 -2.9375 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1715 2.4082 -1.1674 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6106 3.8109 -2.1942 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 52 1 0 0 0 0 2 19 2 0 0 0 0 3 29 1 0 0 0 0 3 34 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 11 1 0 0 0 0 5 10 1 0 0 0 0 5 16 1 0 0 0 0 5 19 1 0 0 0 0 6 19 1 0 0 0 0 6 28 1 0 0 0 0 6 56 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 35 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 36 1 0 0 0 0 9 13 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 14 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 15 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 16 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 20 1 0 0 0 0 17 50 1 0 0 0 0 18 21 2 0 0 0 0 18 51 1 0 0 0 0 20 22 2 0 0 0 0 20 53 1 0 0 0 0 21 22 1 0 0 0 0 21 54 1 0 0 0 0 22 26 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 27 1 0 0 0 0 23 55 1 0 0 0 0 24 25 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 26 27 3 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 29 31 2 0 0 0 0 30 32 1 0 0 0 0 30 61 1 0 0 0 0 31 33 1 0 0 0 0 31 62 1 0 0 0 0 32 33 2 0 0 0 0 32 63 1 0 0 0 0 33 64 1 0 0 0 0 34 65 1 0 0 0 0 34 66 1 0 0 0 0 34 67 1 0 0 0 0 M END > 60193968 > 1 > 1 9 19 24 23 35 39 18 34 11 27 15 30 29 13 32 31 2 26 25 20 48 28 16 40 5 43 10 46 47 33 42 17 41 22 21 6 38 7 45 4 8 12 36 14 37 3 44 > 46 1 -0.68 10 0.3 11 0.27 12 -0.11 13 0.28 16 0.3 17 -0.15 18 -0.15 19 0.69 2 -0.57 20 -0.15 21 -0.15 22 0.07 24 -0.2 25 -0.2 26 -0.07 27 -0.1 28 0.12 29 0.08 3 -0.36 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 0.28 4 -0.69 5 -0.66 50 0.15 51 0.15 52 0.4 53 0.15 54 0.15 55 0.1 56 0.37 57 0.1 58 0.1 59 0.1 6 -0.55 60 0.1 61 0.15 62 0.15 63 0.15 64 0.15 7 0.21 8 0.11 9 0.21 > 8.2 > 9 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 cation 1 6 donor 4 4 7 8 9 rings 6 12 17 18 20 21 22 rings 6 28 29 30 31 32 33 rings > 34 > 3 > 0 > 0 > 0 > 0 > 1 > 2 > 03967CB000000001 > 112.6509 > 45.671 > 10074138 170 18040998487718782345 10369192 42 18201443601142462689 10675989 125 17980484455686911561 10930396 42 18191584366365128259 11112241 14 18268709420791844141 11135609 201 18413103953387157377 11720765 8 17475797550375097023 13911987 19 17775004613072976106 13947947 63 18042383855585933472 14395042 24 17896896533333977683 14950920 106 16879069848651267632 15324884 4 18049759310544129231 15326921 28 18342448292566916440 15338160 23 18263920106927928068 16114785 44 18340198691265147407 16120349 189 18342171181108621476 19053607 189 18116167592305816133 19309040 13 17702675337059162321 20505436 4 12461643259290930422 21033648 29 18410301293689095460 21133410 32 14547595020155079316 23522609 53 17750803336973386404 23523766 6 16472038542615575398 23559900 14 17755042808189125199 25222932 49 13412494262693739933 3418910 222 16971104654618250200 376196 1 18268149760471946579 4112364 45 18187919513541639896 42767 28 14404888211631916408 4756326 101 16661743507400426485 484985 159 10809606100591519509 4938544 92 18262795298026953688 57527585 21 16558483997320082331 59521099 67 16895099229367002529 9896288 288 18263361568159556322 > 667.15 15.71 7.04 2.23 27.66 1.42 0.22 -28.44 -7.77 -4.9 0.38 -0.45 0.71 5.57 > 1418.815 > 369.1 > 2 5 10 $$$$