11683 -OEChem-05142403363D 60 63 0 1 0 0 0 0 0999 V2000 -3.1584 -0.0658 1.2432 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1686 0.4667 -1.2909 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5874 0.3167 1.3948 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2579 -1.0196 1.1037 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7013 0.5277 -0.6396 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8569 -0.7568 -0.4267 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6001 -0.5822 -0.8796 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2358 0.5489 -0.0204 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0849 0.0029 -0.1780 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0744 1.6511 0.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7123 -1.8465 -1.0703 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4170 1.8596 -0.1271 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7741 0.6838 -0.3006 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1644 -1.4230 -0.7671 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7716 0.9824 -2.1253 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4152 -1.8419 -0.7797 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4516 -0.6748 -0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3623 1.7717 0.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2466 0.8650 -0.5698 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6995 -1.8927 -0.3771 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0586 1.0812 -1.7689 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8820 1.8119 0.6469 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6695 -0.7506 0.5588 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2595 2.2776 -0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4599 0.4511 0.9214 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3953 -3.2311 -0.3369 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3076 -0.6022 1.7516 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2440 -0.6108 3.2489 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8286 -0.9891 0.6509 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6057 -0.3053 -1.9388 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1447 0.2389 1.0349 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1550 1.4212 1.2736 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5912 2.6029 0.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4950 -2.8351 -0.6524 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5463 -1.9024 -2.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5184 2.2931 -1.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8037 2.6059 0.5751 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7360 -1.4682 -1.7009 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5895 -2.1726 -0.0941 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7864 1.1754 -2.5570 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2580 0.2423 -2.7684 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3359 1.9147 -2.2284 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9255 -2.7624 -1.0886 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0161 1.5912 1.6674 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9996 2.7670 0.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1337 1.1236 -1.9764 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6401 0.3682 -2.4859 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6449 2.0678 -2.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2162 2.4947 1.4361 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2816 2.1752 -0.3049 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1573 -1.6940 0.7796 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8413 2.3379 0.9640 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7187 2.9403 -0.7200 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2979 2.6187 0.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6676 -3.4969 0.6902 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2990 -3.2189 -0.9559 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7607 -4.0394 -0.7179 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1465 0.4122 3.6206 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4017 -1.2233 3.5798 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1667 -1.0408 3.6488 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 27 1 0 0 0 0 2 19 2 0 0 0 0 3 25 2 0 0 0 0 4 27 2 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 29 1 0 0 0 0 7 8 1 0 0 0 0 7 16 1 0 0 0 0 7 30 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 31 1 0 0 0 0 9 14 1 0 0 0 0 9 19 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 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 17 1 0 0 0 0 13 18 1 0 0 0 0 13 21 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 20 2 0 0 0 0 16 43 1 0 0 0 0 17 20 1 0 0 0 0 17 23 2 0 0 0 0 18 22 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 24 1 0 0 0 0 20 26 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 25 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 25 1 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 27 28 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 M END > 11683 > 0.8 > 1 2 3 > 20 1 -0.43 13 0.14 16 -0.29 17 -0.14 19 0.45 2 -0.57 20 -0.14 22 0.06 23 -0.14 24 0.06 25 0.49 26 0.14 27 0.66 28 0.06 3 -0.57 4 -0.57 43 0.15 51 0.15 7 0.14 9 0.34 > 4.4 > 7 1 2 acceptor 1 3 acceptor 1 4 acceptor 5 5 6 9 11 14 rings 6 13 17 18 22 23 25 rings 6 5 6 7 8 10 12 rings 6 7 8 13 16 17 20 rings > 28 > 6 > 0 > 0 > 0 > 0 > 1 > 4 > 00002DA300000001 > 92.6076 > 35.619 > 10 15 18335413600114063392 11370993 144 18337675187794076133 11552529 35 17488453260102804367 11578080 2 17244122849075107886 11595378 159 16845301488213459667 11796584 16 16588299471441929338 12107183 9 17625261905405913683 12403259 118 18259988171394475981 12403814 3 18113891672023686045 12422481 6 18339070511284213906 12553582 1 18342188781483498428 12596602 18 17489595575495724691 12633257 1 18342181119235208450 12788726 201 16773516568743322928 13140716 1 18055072326590638856 13224815 77 18335708251332740468 13583140 156 17676755522437558205 13631057 29 17630311159639429007 13675066 3 18261112962977787685 13944108 23 11593042104711554451 14251751 18 16370729257272829034 14341114 176 18341892970623176810 14341114 328 17774726458538728944 14739800 52 16415470541876717362 14790565 3 18196087979262943740 15081414 286 18130796650832603384 15163728 17 14116700660841329363 15188451 53 16733548337869227499 15196674 1 18342732975272241270 15788980 27 18260543450536130916 17349148 13 18186519934350736416 17980427 23 16558755641596868681 1813 80 17385730179138170908 20511986 3 17774139245850679340 20739085 24 18127155028938528005 21033648 29 18338527352455807013 21033650 10 14405192763293828323 21421861 104 18190448373585891282 21623969 137 18408608080215775602 21756936 100 16559037107650997259 21859007 373 17462832195349788661 22182313 1 18263073332550056180 23557571 272 17677040248879040676 23559900 14 17822864056518020366 26918003 58 17821725031085255584 2838139 119 15267058181804949872 3380486 145 18410292536556597757 341906 21 15123511359093235555 34934 24 18272358768049333054 3633792 109 17988071189556287549 392239 28 18202274840828775792 460360 51 18198639747517494625 465052 167 17821725040661432746 5081480 168 16771295521180430596 5104073 3 18338238146231885587 59755656 215 18341049632425331158 602551 16 16660651777435101786 7495541 125 16588311622273570484 7808743 9 15123513600912968867 > 552.75 12.47 2.41 1.8 3.43 0.78 -0.98 -1.33 -5.63 1.39 0.34 -2.14 0.09 1.16 > 1192.847 > 301.7 > 2 5 10 $$$$