54690400 -OEChem-04262401263D 42 45 0 0 0 0 0 0 0999 V2000 -0.0238 1.9048 1.1129 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6734 -2.6013 -0.3054 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4415 -1.5928 1.5330 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4830 -1.1581 -0.2968 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0353 0.0326 -0.0643 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1220 0.8178 -0.8944 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9885 0.1587 -0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3834 -2.1808 -0.8369 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8287 -1.9851 -0.4114 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3029 -0.6048 -0.8351 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3459 0.4533 -0.3537 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1219 1.1660 0.3486 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1449 -1.4831 -0.0867 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8155 1.7624 -0.1906 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7134 0.8413 0.6343 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2410 -0.4032 0.4323 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6238 2.4684 0.5182 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9582 2.7646 0.2461 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1728 -0.7305 0.7046 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4508 -0.0132 -0.0658 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0618 -0.9149 0.7905 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4712 0.7385 -0.8607 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4513 -0.9672 0.7967 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1768 -0.1281 -0.0417 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2171 1.6545 -1.7726 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0425 -3.1720 -0.5168 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2900 -2.1487 -1.9297 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4647 -2.7556 -0.8606 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9086 -2.0893 0.6784 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3733 -0.5454 -1.9279 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3040 -0.4310 -0.4233 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8544 2.0050 -0.3993 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9852 3.2791 0.8615 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3273 3.7776 0.3771 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9287 1.6031 1.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6445 0.7060 -0.7195 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5671 -1.5935 1.4657 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9693 -1.6601 1.4532 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2611 -0.1597 -0.0456 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8665 2.3205 -1.1955 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5290 2.2758 -2.3553 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8282 1.0783 -2.4745 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 35 1 0 0 0 0 2 13 2 0 0 0 0 3 19 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 13 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 5 36 1 0 0 0 0 6 20 1 0 0 0 0 6 22 2 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 10 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 11 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 12 17 2 0 0 0 0 13 16 1 0 0 0 0 14 18 2 0 0 0 0 14 32 1 0 0 0 0 15 16 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 20 21 2 0 0 0 0 21 23 1 0 0 0 0 21 37 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 23 24 2 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 M END > 54690400 > 0.8 > 1 5 2 3 4 > 32 1 -0.53 10 0.14 11 -0.14 12 0.03 13 0.62 14 -0.15 15 0.05 16 0.03 17 -0.15 18 -0.15 19 0.62 2 -0.57 20 0.43 21 -0.15 22 0.17 23 -0.15 24 -0.15 25 0.14 3 -0.57 32 0.15 33 0.15 34 0.15 35 0.45 36 0.37 37 0.15 38 0.15 39 0.15 4 -0.48 5 -0.55 6 -0.62 7 0.12 8 0.3 > 3.6 > 9 1 1 donor 1 2 acceptor 1 3 acceptor 1 5 donor 1 6 acceptor 6 4 7 12 13 15 16 rings 6 4 7 8 9 10 11 rings 6 6 20 21 22 23 24 rings 6 7 11 12 14 17 18 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 29 > 0342826000000001 > 74.862 > 45.745 > 10411042 1 18125448501990666070 10693767 8 17845942814818799166 10763959 59 18186804690107929492 11497681 19 18127969918618996503 11595378 159 15213288699830618069 12011746 2 18340780286457265846 12236239 1 17060346223110903651 12403259 415 18187649115501693563 12616971 3 17418100918699986403 12730499 353 18408609179490201739 12788726 201 16917082035713013297 12838862 33 18271796961596598144 13140716 1 15749220767035737386 13402501 40 18333730230004464453 13533116 47 18060424629346914552 13782708 43 18187089472668582555 13944108 23 17470434146304975805 14573314 32 18333452040883190685 14863182 85 15841275857241521062 14931854 50 18340785766877785884 15081414 286 18410017671208183305 15183329 4 18342178830424003537 15238133 3 15430031046084428149 15475509 35 13326587194459297212 15961568 22 17531249516704514732 16994733 274 16227194659424923076 17349148 13 16487264274086637563 17844677 252 18412551985680799493 200 152 17846783983677708731 20028762 73 17917714557070984070 20612939 158 18343023289318079033 20645477 70 18272661151232788910 21033648 29 17967532397916519953 21033650 10 16733549299620388565 21120745 212 16383648196561269035 21267235 1 18272384035996192798 21279426 13 18336547127397578757 21792961 116 18189071836931701838 21859007 373 18115288017574147740 22061861 79 18341895186472718047 221357 26 18341045238299565477 22289505 5 18410854348085359036 22393880 68 18260544516041669235 23557571 272 17821452369824489765 23559900 14 18410292523154666216 2747138 104 17604162531874677947 2916195 48 18114177571043525265 29717793 49 17561087977243039357 3004659 81 18334296453292294074 335352 9 18341619244025846926 3882209 13 17327158967226346487 4073 2 18187370986257514923 484989 97 18338249248939266090 495365 180 18130500955129440392 5104073 3 17749104445093852017 5283173 99 18261111829386360045 59682541 52 18201424841041565325 633830 44 18260817220584118711 7471813 234 17418373571497613840 > 481.94 14.75 2.6 1.1 16.84 0.39 0.1 2.45 4.69 -3.18 0.03 1.1 0.11 2.29 > 1068.319 > 254.9 > 2 5 10 $$$$