162113 -OEChem-12282220063D 54 56 0 1 0 0 0 0 0999 V2000 -0.9788 -1.8868 0.0308 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6018 -1.4722 0.5938 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2327 2.4751 1.6019 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0242 0.2350 0.5271 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2023 -1.3043 0.5556 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4479 -1.8227 -0.1822 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3305 0.8843 -0.8416 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6082 -1.1689 -1.5586 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6271 0.3556 -1.4578 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5533 0.2456 0.7945 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0219 -0.9919 0.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4330 -3.3476 -0.3248 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3992 2.3802 -0.7336 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2658 1.2654 1.2431 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3318 -1.2539 0.5076 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4126 3.1492 -1.5614 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1678 -0.2320 0.9608 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6384 1.0170 1.3298 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2920 2.9937 0.0573 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6386 -0.4667 1.0557 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4219 -0.1106 -0.2206 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9165 -0.4273 -0.1084 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6537 -0.0841 -1.4036 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1310 -0.4321 -1.3124 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5972 0.6745 1.3508 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2743 -1.6288 1.6075 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5258 0.6245 -1.5461 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5493 -1.4900 -2.0231 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7956 -1.4815 -2.2263 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7583 0.7731 -2.4646 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5055 0.6662 -0.8788 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6037 -3.6940 -0.9496 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3521 -3.8262 0.6578 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3682 -3.7091 -0.7680 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3903 -1.8020 0.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7244 -2.2230 0.2192 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3867 2.8647 -1.3087 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5747 2.9481 -2.6255 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5030 4.2300 -1.4100 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3072 1.8005 1.6803 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3288 4.0762 0.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0086 2.4421 0.6560 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0462 0.1037 1.9009 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8196 -1.5200 1.3087 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5005 3.0493 1.8823 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2890 0.9558 -0.4430 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9984 -0.6616 -1.0702 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3499 0.1377 0.7255 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0475 -1.4922 0.1186 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5471 0.9852 -1.6203 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2082 -0.6314 -2.2425 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2714 -1.5023 -1.1301 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6389 -0.1774 -2.2478 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6147 0.1214 -0.5013 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 11 1 0 0 0 0 2 6 1 0 0 0 0 2 35 1 0 0 0 0 3 14 1 0 0 0 0 3 45 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 4 25 1 0 0 0 0 5 6 1 0 0 0 0 5 26 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 10 14 2 0 0 0 0 11 15 2 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 16 1 0 0 0 0 13 19 2 0 0 0 0 14 18 1 0 0 0 0 15 17 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 21 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 22 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 23 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 24 1 0 0 0 0 23 50 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 M END > 162113 > 0.8 > 1 39 31 40 6 34 29 14 7 26 32 18 2 35 23 3 33 38 21 28 9 37 4 15 12 17 22 25 16 11 36 19 24 10 30 13 5 8 27 20 > 23 1 -0.36 10 -0.14 11 0.08 13 -0.28 14 0.08 15 -0.15 16 0.14 17 -0.14 18 -0.15 19 -0.3 2 -0.68 20 0.14 3 -0.53 35 0.4 36 0.15 4 0.14 40 0.15 41 0.15 42 0.15 45 0.45 5 0.28 6 0.28 7 0.14 > 6 > 9 1 1 acceptor 1 2 acceptor 1 2 donor 1 24 hydrophobe 1 3 donor 4 20 21 22 23 hydrophobe 5 1 4 5 10 11 rings 6 10 11 14 15 17 18 rings 6 4 5 6 7 8 9 rings > 24 > 4 > 0 > 0 > 0 > 0 > 1 > 9 > 0002794100000001 > 61.4521 > 45.97 > 10076449 9 18335138722407618175 10165383 225 18268434529904935905 10670039 82 18114180822703001388 11477941 20 18186795924665007564 12670546 177 18411979165876565012 12714826 92 18412256242432179459 12954195 1 18413388713533528488 13140716 1 18121191403220153539 13690498 29 18338796818271811958 14713325 29 18261680289703447819 14790565 3 17766839429409955465 15183329 4 17749390331202545470 15324884 4 17979045487534890851 15348495 7 8934991561220219254 16945 1 18195218145215994483 17357779 13 18196346295464114957 17780758 139 11383829355717836462 17870717 6 18343581841436109406 20871999 31 18410008823775175792 21267235 1 18272093859131228835 21307412 95 18200021971558334319 22182313 1 17986931098935217328 22393880 68 18411413999994351472 22907989 373 17896857916539292141 2297311 6 18335984254727272847 23198884 109 17385725803326384614 23379529 103 17271702173284780526 23522609 53 12822736141639942306 23557571 272 18272373048862889380 23559900 14 18131063815300005304 238 59 16242886532562544597 255183 451 17979073018075681799 2748010 2 18055885857979312193 2838139 119 16732703853231228348 312425 54 10591766434034661934 394222 165 17321819756289084049 4058900 60 17620759384491529113 484985 159 14117504450859365429 531348 171 18335984147843895774 59755656 215 18202004304654155086 59755656 520 17701272334040639488 6608658 132 17676488303249075276 7237137 82 18408886226735269268 > 476.3 12.98 3.09 1.52 34.63 1.03 -0.19 -3.77 -7.52 -5.49 -0.46 0.48 0.52 0.3 > 1005.179 > 269.2 > 2 5 10 $$$$