70557511 -OEChem-04192417263D 42 43 0 0 0 0 0 0 0999 V2000 -1.4948 -1.6820 1.1433 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5384 1.8804 1.7804 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2134 2.7630 -0.5181 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4132 -0.6622 -1.3664 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9597 1.2477 0.5525 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7534 0.3081 0.4888 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2259 0.5592 0.1124 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5616 0.9774 0.9223 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8232 0.5510 0.3273 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6036 0.5851 -1.2301 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0212 -0.1025 1.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2456 -0.7716 0.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6074 1.4661 -0.3751 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5719 -0.7124 -0.7013 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7766 -0.0507 -1.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1941 -0.7384 0.6411 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4522 -1.1791 -0.1078 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8140 1.0585 -0.9439 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2363 -0.2642 -0.8103 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8252 -1.3934 -1.1368 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7470 -1.8113 2.5408 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7844 -2.0288 -1.1912 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7792 2.1319 -0.0725 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0884 1.6336 1.5720 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9179 -0.5551 1.1443 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6304 -0.0675 -0.5344 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9910 1.0957 -1.9684 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7362 -0.1312 2.0964 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0590 -0.0255 -2.6861 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8040 -1.2527 1.3791 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7266 -2.2201 0.0285 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4257 1.7709 -1.4917 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6124 -2.4308 -1.4134 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2723 -0.8851 -1.9979 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5749 -1.3897 -0.3383 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3550 2.9084 -0.0888 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0520 -2.5516 2.9466 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7699 -2.1602 2.7139 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5831 -0.8597 3.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0691 -2.7050 -1.6718 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9404 -2.2714 -0.1346 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7456 -2.1697 -1.6964 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 21 1 0 0 0 0 2 8 2 0 0 0 0 3 13 1 0 0 0 0 3 36 1 0 0 0 0 4 19 1 0 0 0 0 4 22 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 9 12 1 0 0 0 0 9 13 2 0 0 0 0 10 15 1 0 0 0 0 10 27 1 0 0 0 0 11 16 2 0 0 0 0 11 28 1 0 0 0 0 12 17 2 0 0 0 0 13 18 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 14 20 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 19 1 0 0 0 0 17 31 1 0 0 0 0 18 19 2 0 0 0 0 18 32 1 0 0 0 0 20 33 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 M END > 70557511 > 0.8 > 1 52 67 39 46 70 26 21 58 35 53 15 68 16 61 65 60 71 43 38 59 27 2 11 14 22 4 47 34 54 32 44 3 51 56 13 36 25 20 5 9 28 42 63 64 30 41 8 18 57 40 66 37 17 10 33 19 69 45 23 31 7 12 55 62 29 24 48 49 6 50 > 29 1 -0.36 10 -0.15 11 -0.15 12 0.08 13 0.08 14 -0.14 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.08 2 -0.57 20 0.14 21 0.28 22 0.28 27 0.15 28 0.15 29 0.15 3 -0.53 30 0.15 31 0.15 32 0.15 36 0.45 4 -0.36 5 0.14 6 0.06 7 -0.14 8 0.42 9 0.09 > 6 > 6 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 acceptor 6 7 10 11 14 15 16 rings 6 9 12 13 17 18 19 rings > 22 > 0 > 0 > 0 > 0 > 0 > 1 > 9 > 04349F4700000001 > 81.6245 > 30.447 > 107951 10 16805324409401293219 11315181 36 18273219669096510888 11595378 159 13254803404143175134 12363563 72 17917719006577617192 12596602 18 15841552960063258450 12892183 10 13326589418877581620 12954195 1 18270674278298675797 13668630 136 17775569728270533590 13941206 138 17240479187146024139 14251740 79 18335986389225519713 14294032 229 18044935667672236117 14848160 23 17704347758642502078 15163728 17 16372112318816096063 15183329 4 17530682083347982670 15188451 53 16343702127511743430 15575132 122 15575262213040833071 15880784 105 17060340721521665106 16752209 62 18408318878592906106 17349148 13 18411139100285341424 17870717 6 18411141311718810206 1813 80 15841559620924603729 19489759 90 18409729526252023108 19784866 240 17704075122560825869 19958102 18 17895185576470425526 200 152 17489585666684061792 20645477 70 18060135470863654144 20871999 31 18187083944633838545 21065199 12 12607140473743098692 21307412 95 18340196510292543823 21637258 2 16630236009373132951 21781051 124 17895193363805400595 22224240 67 8646495137508523405 22849339 104 17967825984511777370 23198884 109 17603587417587501718 23379529 103 17764862886093260839 23402539 116 18334286553182011765 23402655 69 16515410664431470796 23559900 14 18261671592595523104 25122255 55 17917158204334587206 2838139 119 14563349793335955951 3004659 81 18409164420399079428 4058900 60 16516792673327870817 44062 13 18341047527274671207 463206 1 18059285586587497471 5104073 3 16056600903153340162 56616090 284 18334572477834186779 5718773 13 17917992738029207790 59755656 520 18127697020027311713 633830 44 13912327914989623184 69474 34 10663817503437615627 90316 7 12535357821952365259 960060 61 17530967956603098518 > 429.27 14.68 2.02 1.73 12.07 0.28 0.49 -7.22 -8.61 -2.1 0.28 -0.2 -0.54 0.25 > 908.354 > 241.5 > 2 5 10 $$$$