71760205 -OEChem-04232419183D 71 75 0 1 0 0 0 0 0999 V2000 -4.9821 -0.2631 1.7248 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8197 3.9139 -0.2612 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8878 -6.3395 -0.5799 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1975 1.7129 0.3904 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8266 0.5642 -0.5880 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8102 -1.9330 0.2194 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3443 4.3589 -0.7691 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0112 0.4516 0.3677 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2305 0.2999 1.3175 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4462 0.9523 -1.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8762 1.5819 1.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8720 -0.8008 0.2563 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0890 0.5387 0.5081 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2564 -0.6934 0.3399 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5641 -0.1070 0.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7418 0.3290 -1.5435 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5995 -2.1960 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8294 -2.8688 0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8294 0.5478 1.8467 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1056 0.1221 -1.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5512 2.9214 -0.2158 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5460 -2.9833 -0.2389 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9593 -4.2517 -0.1693 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9132 2.9815 -0.8618 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2735 0.7614 -0.4410 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4364 -4.3676 -0.4313 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8013 -4.9935 -0.3908 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7883 1.9725 -0.9034 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8406 0.1424 0.6728 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8751 4.6564 0.5669 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3578 4.6640 -1.7866 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8705 2.5645 -0.2521 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9226 0.7343 1.3243 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4376 1.9455 0.8618 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1901 -6.9193 -0.5258 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4191 1.2704 1.8000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9934 -0.3920 2.1362 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3481 0.7830 -1.7710 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6005 2.0402 -1.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0580 1.3569 2.0839 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3479 2.5423 1.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8052 0.5357 -0.3195 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3250 0.1685 1.4238 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6282 -1.1914 0.5953 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6088 -0.7369 -1.7547 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9783 0.8118 -2.5003 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8006 -2.1327 0.2518 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1624 1.5600 2.1003 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2100 0.1716 2.6684 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1775 0.4028 -2.2042 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2024 -0.9725 -1.1349 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5308 -2.5467 -0.3097 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9567 -4.6730 -0.1405 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6572 2.3279 -0.4033 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7692 2.6649 -1.9022 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3360 -4.9485 -0.6195 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4418 -0.2398 2.5813 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3545 2.4667 -1.7687 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4624 -0.8093 1.0365 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1238 4.4800 1.3443 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7615 4.0561 0.8033 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1502 5.7148 0.6387 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9512 4.5075 -2.7920 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6554 5.7170 -1.7296 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2537 4.0427 -1.6739 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2712 3.5076 -0.6119 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3666 0.2505 2.1894 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2806 2.4060 1.3686 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6463 -6.7948 0.4622 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8316 -6.5440 -1.3303 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0713 -7.9955 -0.6887 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 57 1 0 0 0 0 2 21 2 0 0 0 0 3 27 1 0 0 0 0 3 35 1 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 4 21 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 5 20 1 0 0 0 0 6 14 1 0 0 0 0 6 18 1 0 0 0 0 6 47 1 0 0 0 0 7 24 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 15 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 16 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 14 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 19 1 0 0 0 0 13 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 18 2 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 25 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 24 1 0 0 0 0 22 26 2 0 0 0 0 22 52 1 0 0 0 0 23 27 2 0 0 0 0 23 53 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 25 28 2 0 0 0 0 25 29 1 0 0 0 0 26 27 1 0 0 0 0 26 56 1 0 0 0 0 28 32 1 0 0 0 0 28 58 1 0 0 0 0 29 33 2 0 0 0 0 29 59 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 31 65 1 0 0 0 0 32 34 2 0 0 0 0 32 66 1 0 0 0 0 33 34 1 0 0 0 0 33 67 1 0 0 0 0 34 68 1 0 0 0 0 35 69 1 0 0 0 0 35 70 1 0 0 0 0 35 71 1 0 0 0 0 M END > 71760205 > 1 > 1 76 48 60 22 75 18 68 116 95 39 35 61 9 21 99 73 28 83 23 113 105 115 79 38 24 51 62 101 82 107 15 104 88 49 69 108 11 44 20 43 86 58 3 110 106 85 72 55 65 45 89 33 100 67 42 46 34 30 111 112 71 7 81 77 87 32 27 40 114 117 57 53 80 64 8 31 6 78 63 84 56 4 59 54 94 37 50 13 97 92 26 90 29 96 103 91 41 52 98 47 16 12 70 10 109 14 66 17 74 19 93 25 2 36 118 102 5 > 42 1 -0.68 11 0.3 12 -0.18 13 0.48 14 -0.33 15 0.27 16 0.27 18 -0.15 19 0.28 2 -0.57 20 0.41 21 0.57 22 -0.15 23 -0.15 24 0.33 25 -0.14 26 -0.15 27 0.08 28 -0.15 29 -0.15 3 -0.36 30 0.27 31 0.27 32 -0.15 33 -0.15 34 -0.15 35 0.28 4 -0.66 47 0.27 5 -0.81 52 0.15 53 0.15 56 0.15 57 0.4 58 0.15 59 0.15 6 0.03 66 0.15 67 0.15 68 0.15 7 -0.81 8 0.18 > 8.6 > 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 5 cation 1 6 cation 1 6 donor 1 7 cation 5 6 12 14 17 18 rings 6 17 18 22 23 26 27 rings 6 25 28 29 32 33 34 rings 6 4 8 11 12 13 14 rings 6 5 8 9 10 15 16 rings > 35 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 0446F94D00000001 > 104.8505 > 66.146 > 10290309 65 18340498767966392546 10319688 45 18123190366176559251 10411042 1 17619630619435376142 10675989 125 17907580229221419744 11297750 10 17841984786941707265 11763715 3 17685791507043373092 12107183 9 18118110387271919304 12202916 173 18114477746888365523 12422481 6 17677337087280640716 12440610 7 18342182163666474092 12788726 201 18189607414130118210 12988421 55 18271538498178947297 13540713 4 17755885034512908177 14068700 675 17624137500243596614 14394314 77 17906175405654318762 14415360 78 18273496771507157313 14844126 61 18264491869832611234 15131766 46 14853887095174955646 15230672 131 18338519635112278182 15400415 2 18339362959697150708 15439362 3 17832701271472886533 15513586 35 17697598054518952992 16087824 20 18338797940329427279 16114785 44 18341040882849091997 16988056 13 16822199396136974196 16992779 147 17550690819388035601 19304144 158 17824253805684694221 19319366 153 18054778494977473053 20511986 3 17823120350750145624 20554085 129 18055328289694077680 21033648 29 18342168947752404312 21304303 282 18339630200793358743 23559900 14 17984137338794442848 255183 313 18198084627590297467 3418910 222 17544480112685118540 3504750 166 18335971065689581586 4403749 210 18408036316731753212 4409770 3 18337383950319856487 5080951 261 17845922026395811926 563151 97 18339067199764098575 6058803 2 18114459080954948332 6673363 416 17689450699691686340 6695519 79 18126310587366701961 6700243 42 17766880416846487244 6898599 12 18336263531113485220 9896288 288 18334298694975573074 9961470 85 18341045204314444758 9981440 41 18336831887944851081 > 682.75 13.95 8.83 1.33 29.14 12.65 -0.1 -19.12 -1.67 -16.18 3.33 -0.35 -0.79 1.03 > 1471.355 > 374.5 > 2 5 10 $$$$