114948 -OEChem-05062422203D 85 91 0 1 0 0 0 0 0999 V2000 2.3910 -0.7059 1.4026 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9223 1.4137 0.4993 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2350 -1.9439 -1.7809 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7731 2.7527 -1.1336 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1902 -2.3332 1.9649 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4718 -0.0097 -0.4767 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8415 1.9965 0.8283 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7918 -1.6578 -0.0348 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9267 -2.6900 0.0485 N 0 0 1 0 0 0 0 0 0 0 0 0 -7.4617 2.1847 -0.0455 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0986 1.0006 1.5869 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9376 0.4580 0.7732 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1622 -1.7004 0.3950 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3526 0.8130 -1.3000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7928 1.7022 2.9097 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3511 3.0487 1.6939 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0308 -1.2871 -0.7717 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4962 -0.2434 -0.3556 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0382 2.5670 3.1057 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4791 -1.3300 0.2670 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0586 1.9454 -0.5341 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5946 -1.8268 0.1002 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0938 -0.3926 0.2479 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5384 -3.0665 0.9374 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5851 1.3983 -2.4851 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5993 -2.8259 0.6729 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9511 -1.1858 -0.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0656 1.1581 -0.2104 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2714 -1.9795 0.7915 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9086 0.3317 -3.3594 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4608 1.2703 -0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4099 0.2295 -0.1902 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -3.0702 1.4562 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3580 -4.1467 -0.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8021 -3.7496 0.5585 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1167 2.4835 -0.0742 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3514 2.3633 -0.1951 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6499 0.8195 -0.1183 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9044 -0.6883 -3.9136 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8282 -0.3881 -2.5487 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4144 3.6870 -0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0149 3.5976 -0.1015 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8095 0.1861 1.7912 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1596 0.1600 -1.6474 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6371 0.9968 3.7309 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9160 2.3539 2.8456 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8110 3.9704 1.4519 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4193 3.2083 1.5200 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4250 -0.4349 -1.4368 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8807 3.3913 3.8066 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8621 1.9490 3.4825 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5309 -1.1413 1.3518 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4694 -2.0510 -0.9684 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3862 0.2837 -0.2479 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1048 -0.1011 1.3072 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9164 -3.3304 1.7988 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2713 1.9780 -3.1161 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8288 2.1112 -2.1304 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6849 -2.7103 1.7625 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2104 -3.8377 0.4952 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5729 -1.5420 -1.0144 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6387 -1.8127 0.2975 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9923 -1.5094 -1.3284 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7087 1.8855 1.3188 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4411 0.8414 -4.2128 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7037 -2.8337 0.6713 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2359 -4.0602 1.8494 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1132 -2.3552 2.2742 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1457 -4.1346 -0.8895 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4144 -5.1343 0.3428 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3857 -4.0954 -0.6298 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7304 -3.8100 -0.0178 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0486 -3.6071 1.6167 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3280 -4.7320 0.4481 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2670 2.3656 -0.2598 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6481 0.4050 -0.1095 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6654 -1.0592 -3.2274 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4709 -0.2085 -4.7224 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3896 -1.5415 -4.3695 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4749 0.1120 -1.6464 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5898 -1.4331 -2.7865 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9354 -0.0368 -3.1154 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2053 2.8662 0.0164 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9175 4.6445 0.0338 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4272 4.5130 -0.0859 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 12 1 0 0 0 0 2 64 1 0 0 0 0 3 17 2 0 0 0 0 4 21 2 0 0 0 0 5 29 2 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 6 17 1 0 0 0 0 7 11 1 0 0 0 0 7 16 1 0 0 0 0 7 21 1 0 0 0 0 8 13 1 0 0 0 0 8 29 1 0 0 0 0 8 61 1 0 0 0 0 9 20 1 0 0 0 0 9 26 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 38 1 0 0 0 0 10 83 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 43 1 0 0 0 0 13 17 1 0 0 0 0 13 24 1 0 0 0 0 14 21 1 0 0 0 0 14 25 1 0 0 0 0 14 44 1 0 0 0 0 15 19 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 19 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 18 20 1 0 0 0 0 18 23 1 0 0 0 0 18 28 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 27 1 0 0 0 0 20 52 1 0 0 0 0 22 23 1 0 0 0 0 22 26 1 0 0 0 0 22 29 1 0 0 0 0 22 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 33 1 0 0 0 0 24 34 1 0 0 0 0 24 56 1 0 0 0 0 25 30 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 27 32 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 28 31 2 0 0 0 0 28 37 1 0 0 0 0 30 39 1 0 0 0 0 30 40 1 0 0 0 0 30 65 1 0 0 0 0 31 32 1 0 0 0 0 31 36 1 0 0 0 0 32 38 2 0 0 0 0 33 66 1 0 0 0 0 33 67 1 0 0 0 0 33 68 1 0 0 0 0 34 69 1 0 0 0 0 34 70 1 0 0 0 0 34 71 1 0 0 0 0 35 72 1 0 0 0 0 35 73 1 0 0 0 0 35 74 1 0 0 0 0 36 41 2 0 0 0 0 37 42 2 0 0 0 0 37 75 1 0 0 0 0 38 76 1 0 0 0 0 39 77 1 0 0 0 0 39 78 1 0 0 0 0 39 79 1 0 0 0 0 40 80 1 0 0 0 0 40 81 1 0 0 0 0 40 82 1 0 0 0 0 41 42 1 0 0 0 0 41 84 1 0 0 0 0 42 85 1 0 0 0 0 M END > 114948 > 1 > 2 12 8 9 3 5 13 10 7 6 11 4 1 > 38 1 -0.56 10 0.03 11 0.3 12 0.86 13 0.64 14 0.36 16 0.3 17 0.57 18 0.14 2 -0.68 20 0.27 21 0.57 22 0.06 26 0.27 27 0.18 28 -0.14 29 0.57 3 -0.57 32 -0.18 35 0.27 36 -0.15 37 -0.15 38 -0.3 4 -0.57 41 -0.15 42 -0.15 5 -0.57 6 -0.66 61 0.37 64 0.4 7 -0.66 75 0.15 76 0.15 8 -0.73 83 0.27 84 0.15 85 0.15 9 -0.81 > 8.2 > 19 1 1 acceptor 1 10 cation 1 10 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 donor 1 9 cation 3 24 33 34 hydrophobe 3 30 39 40 hydrophobe 5 1 6 12 13 17 rings 5 10 31 32 36 38 rings 5 7 11 15 16 19 rings 6 18 20 27 28 31 32 rings 6 28 31 36 37 41 42 rings 6 6 7 11 12 14 21 rings 6 9 18 20 22 23 26 rings > 42 > 7 > 0 > 0 > 0 > 0 > 1 > 2 > 0001C10400000002 > 176.2009 > 96.884 > 10439779 11 18042404806098513212 10974685 15 18055365879464461694 11115154 58 17910409285762108890 11479125 193 16772093964117332288 11720765 8 17773038545250737838 1200032 147 16588895441499834262 12047536 79 14345797141361910895 12422481 6 17386824202451746348 12655364 74 16973912793962040840 13627167 48 18129396929486112449 14068700 686 18340768247316600299 14190465 44 18260824878880196299 14400156 266 18127701435870649290 14739800 52 18410851066376624483 14840074 17 17168444683574426805 15001296 14 17895489076308293797 15297060 5 18264794115022751591 19053607 189 18335698377462188784 19304671 126 17918281930618829449 20691028 202 18263362496130733933 21033648 29 18268706298402542504 21599406 157 16487249981121539253 22121540 332 18272367577259690700 22149856 69 18188506730894051603 23559900 14 18335141938531624991 23569914 152 17127065503580990245 34797466 226 17704352152699955559 3918712 181 18335134336677011429 4112364 45 17773855606769660274 44249763 50 17845078748591173739 44280116 191 16404809419315016353 4435113 14 17918283034605207565 50677037 204 18334571344348326125 508180 173 18122077407396927290 5109719 28 18198907096605576689 513532 50 18201442445864585164 5223283 242 16697258707707734957 5951187 136 18131350774116495980 6677587 24 17059757984453944620 9849439 229 18261110806909505946 > 810.09 17.96 4.92 2.61 23.41 1.08 -1.59 -13.04 0.45 0.93 1.86 -6.95 -0.73 2.17 > 1789.705 > 429.6 > 2 5 10 $$$$