72676378 -OEChem-04192421463D 76 80 0 1 0 0 0 0 0999 V2000 -2.3176 3.2248 0.2760 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8695 -1.7222 2.4316 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0741 2.8273 -1.7776 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5430 -6.1752 -0.9429 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9654 1.0010 0.8648 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7115 2.2412 0.0047 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5327 -2.6626 0.4887 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0630 2.3470 0.2344 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4948 0.4136 0.6006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5946 1.2635 1.3489 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0264 -1.0122 0.4704 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7564 0.9991 -0.8173 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8038 0.4708 1.4405 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4698 -0.3864 1.0301 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3583 -1.3222 0.6831 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4933 2.3403 -0.7996 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4729 1.8449 1.3979 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6189 -2.2274 0.0618 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7207 2.0612 0.3539 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0972 1.7316 -0.1361 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3459 -3.2402 0.1042 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9861 -0.6169 2.4502 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0218 1.3069 -1.6037 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0190 2.9372 0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9214 -2.5762 -0.3592 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4097 1.0520 -2.1858 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4061 2.6775 -0.5301 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9565 2.4966 -0.5928 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3304 2.2542 -1.9945 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0673 -4.5733 -0.2214 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2145 -3.9050 -0.6891 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2340 -4.8887 -0.6161 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4112 2.5681 -0.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2912 3.1029 0.8840 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9839 1.2840 -0.8249 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4943 -7.1370 -0.8478 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6002 1.0148 2.4186 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3761 2.3328 1.2904 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1842 1.1074 -1.3717 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3675 0.2911 -1.3936 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5309 -0.2574 1.0689 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6024 0.1906 2.4823 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2704 -0.5885 0.3145 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7249 2.6379 -1.8273 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8720 3.1344 -0.3725 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8317 2.6097 1.8503 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3793 1.8221 2.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5447 0.9333 0.4628 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4106 -3.1548 0.5829 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5513 0.2521 2.8040 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1767 -0.8158 3.1613 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5243 2.0894 -2.1924 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4083 0.4066 -1.7224 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1081 3.1819 1.1179 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6016 3.8272 -0.4370 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7045 -1.8290 -0.4428 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8517 0.1726 -1.7013 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3248 0.8196 -3.2533 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0195 3.5810 -0.4389 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9053 1.8928 0.0516 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3343 2.0116 -2.3606 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9639 3.0936 -2.5982 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8773 -5.2893 -0.1575 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2216 -4.1616 -1.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1916 -1.8480 3.3403 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9755 1.9347 1.1524 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3794 3.3231 -1.0337 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3587 2.3882 1.7119 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3055 3.3054 0.5247 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8813 4.0355 1.2869 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9985 1.4449 -1.2039 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3677 0.9218 -1.6551 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0226 0.4877 -0.0731 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9171 -8.1050 -1.1366 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3160 -6.9209 -1.5523 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1343 -7.2414 0.1815 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 2 0 0 0 0 2 22 1 0 0 0 0 2 65 1 0 0 0 0 3 28 2 0 0 0 0 4 32 1 0 0 0 0 4 36 1 0 0 0 0 5 10 1 0 0 0 0 5 14 1 0 0 0 0 5 19 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 6 28 1 0 0 0 0 7 15 1 0 0 0 0 7 21 1 0 0 0 0 7 49 1 0 0 0 0 8 28 1 0 0 0 0 8 33 1 0 0 0 0 8 66 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 15 2 0 0 0 0 11 18 1 0 0 0 0 12 16 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 17 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 15 1 0 0 0 0 14 22 1 0 0 0 0 14 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 21 2 0 0 0 0 18 25 1 0 0 0 0 19 20 1 0 0 0 0 20 23 1 0 0 0 0 20 24 1 0 0 0 0 20 48 1 0 0 0 0 21 30 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 26 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 27 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 25 31 2 0 0 0 0 25 56 1 0 0 0 0 26 29 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 27 29 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 29 61 1 0 0 0 0 29 62 1 0 0 0 0 30 32 2 0 0 0 0 30 63 1 0 0 0 0 31 32 1 0 0 0 0 31 64 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 33 67 1 0 0 0 0 34 68 1 0 0 0 0 34 69 1 0 0 0 0 34 70 1 0 0 0 0 35 71 1 0 0 0 0 35 72 1 0 0 0 0 35 73 1 0 0 0 0 36 74 1 0 0 0 0 36 75 1 0 0 0 0 36 76 1 0 0 0 0 M END > 72676378 > 1 > 1 67 22 73 19 27 28 32 66 56 40 45 35 49 31 62 39 20 59 83 47 71 52 68 23 33 37 43 11 72 53 3 46 64 10 82 5 78 69 65 29 34 79 30 80 77 61 42 21 81 58 76 18 55 70 16 7 63 8 48 14 74 9 50 4 12 60 54 57 25 26 44 75 17 6 41 2 24 15 36 13 51 38 > 32 1 -0.57 10 0.3 11 -0.18 14 0.48 15 -0.33 16 0.3 17 0.3 19 0.57 2 -0.68 20 0.06 21 -0.15 22 0.28 25 -0.15 28 0.69 3 -0.57 30 -0.15 31 -0.15 32 0.08 33 0.3 36 0.28 4 -0.36 49 0.27 5 -0.66 56 0.15 6 -0.66 63 0.15 64 0.15 65 0.4 66 0.37 7 0.03 8 -0.73 9 0.18 > 9.8 > 14 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 7 cation 1 7 donor 1 8 donor 3 33 34 35 hydrophobe 5 7 11 15 18 21 rings 6 18 21 25 30 31 32 rings 6 20 23 24 26 27 29 rings 6 5 9 10 11 14 15 rings 6 6 9 12 13 16 17 rings > 36 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 0454F41A00000001 > 84.0364 > 71.223 > 10258939 38 17896337967946346339 10290309 65 18340503239481508954 11763715 3 16964090851999283492 12597179 24 18260266339277919437 12660671 118 17752468881258842576 13540713 4 18115606854834746587 14068700 675 17269174074699809971 14866123 147 17695927891845187714 15230672 131 18410581704626778934 15297060 5 18413388760921295473 15324884 4 17606428483320955089 15439362 3 18265613174330311365 15775530 1 18261687973922453043 20554085 129 18201139010784049936 21033648 144 18040991817809248925 21033648 29 18270674393725178048 23522609 53 17487624027231679801 23559900 14 18119533137716502747 23569943 247 14115031589971220060 24771750 20 18336558126581996934 255183 313 17838645561601949451 3103668 31 17978220892258476279 4015057 19 17759256098008154403 4017518 198 18410859854887307382 4409770 3 18193836174573302003 44802255 64 18264215871276598348 4516262 110 18338792317922137029 45266715 3 18343305834237636340 46194498 28 18045768006553042149 504843 32 18261390117317787730 5080951 261 17630043999550650086 5085150 59 18338788013936527456 6058803 2 17842834418174568049 6669772 16 18412265008349628437 6691757 9 18271807990787843168 6898599 12 18120094133539646612 70251023 43 17980751650698650537 9961470 85 18342454855905087878 9981440 41 18408888464133818505 > 697.46 13.38 8.26 1.73 4.72 19.1 -0.28 -23.11 4.78 6.98 3.01 -1.9 -0.29 2.2 > 1487.102 > 384.4 > 2 5 10 $$$$