49851326 -OEChem-05052420163D 66 71 0 1 0 0 0 0 0999 V2000 0.2875 -0.4310 2.2786 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7753 2.7944 -1.9027 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0631 -2.5009 2.7515 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6467 0.5010 0.3596 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5514 -0.9058 1.1315 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7192 1.6039 -0.1695 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1196 1.5084 0.2312 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7877 0.6835 -0.6771 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0908 0.4393 0.6913 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7452 1.4301 -1.5136 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0962 1.4616 -0.5461 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4129 0.8730 -1.0330 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0494 -0.7415 -1.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9368 -1.6215 -0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4053 0.1237 1.1894 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0307 0.7087 0.4245 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7902 1.5345 -1.9218 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 1.8901 -1.0746 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7755 2.8856 -0.1071 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7705 0.3330 0.5369 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4301 -1.1970 -2.3661 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6764 -1.3758 2.4312 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2265 -2.9694 -0.1731 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8990 0.3193 1.5566 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7007 -2.5559 -2.5258 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6025 -3.4338 -1.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6767 3.3585 1.1415 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4035 -0.3618 3.5185 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2414 0.5397 0.9100 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9956 -0.4179 0.1756 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9584 1.7138 0.9267 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1692 0.2154 -0.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7918 -1.7667 -0.1772 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1531 -0.4352 -0.9919 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7674 -2.4303 -0.9300 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9291 -1.7729 -1.3301 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2654 1.1911 1.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8557 1.2709 -2.5920 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7449 2.5122 -1.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1169 -0.0239 -1.5896 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9647 1.2773 0.5347 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6359 0.6098 1.4385 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3398 -0.2774 0.0642 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5978 2.2790 -1.8944 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1179 1.8433 -2.7288 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2818 0.5995 -2.2056 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5971 3.6091 -0.9029 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9091 -0.4577 -0.2112 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5024 -0.5330 -3.2201 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5321 2.2116 -0.1764 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1498 -3.6756 0.6445 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7326 1.0929 2.3185 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9162 -0.6379 2.0932 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9926 -2.9381 -3.5001 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8208 -4.4891 -1.5787 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4342 4.4026 1.3097 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8428 2.7395 2.0146 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0494 -0.8892 4.4100 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6622 0.3929 3.2716 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3427 0.1446 3.7613 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7479 2.6773 1.3697 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8370 2.2048 0.0835 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8922 -2.2941 0.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0578 0.0757 -1.3038 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6156 -3.4707 -1.2051 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6737 -2.3076 -1.9143 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 18 2 0 0 0 0 3 22 2 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 4 15 1 0 0 0 0 5 9 1 0 0 0 0 5 14 1 0 0 0 0 5 22 1 0 0 0 0 6 18 1 0 0 0 0 6 20 1 0 0 0 0 6 50 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 7 62 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 13 1 0 0 0 0 9 37 1 0 0 0 0 10 12 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 19 1 0 0 0 0 12 18 1 0 0 0 0 12 40 1 0 0 0 0 13 14 1 0 0 0 0 13 21 2 0 0 0 0 14 23 2 0 0 0 0 15 20 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 19 27 2 0 0 0 0 19 47 1 0 0 0 0 20 24 1 0 0 0 0 20 48 1 0 0 0 0 21 25 1 0 0 0 0 21 49 1 0 0 0 0 22 28 1 0 0 0 0 23 26 1 0 0 0 0 23 51 1 0 0 0 0 24 29 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 26 2 0 0 0 0 25 54 1 0 0 0 0 26 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 30 32 1 0 0 0 0 30 33 2 0 0 0 0 31 61 1 0 0 0 0 32 34 2 0 0 0 0 33 35 1 0 0 0 0 33 63 1 0 0 0 0 34 36 1 0 0 0 0 34 64 1 0 0 0 0 35 36 2 0 0 0 0 35 65 1 0 0 0 0 36 66 1 0 0 0 0 M END > 49851326 > 1 > 1 11 4 7 17 8 9 21 19 2 10 18 20 14 16 15 3 5 12 6 13 > 46 1 -0.57 11 0.14 12 0.36 13 -0.14 14 0.12 15 0.57 18 0.57 19 -0.29 2 -0.57 20 0.36 21 -0.15 22 0.57 23 -0.15 24 0.18 25 -0.15 26 -0.15 27 -0.3 28 0.06 29 -0.18 3 -0.57 31 -0.3 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 4 -0.66 47 0.15 49 0.15 5 -0.48 50 0.37 51 0.15 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.73 61 0.15 62 0.27 63 0.15 64 0.15 65 0.15 66 0.15 7 0.03 8 0.14 9 0.6 > 5.8 > 14 1 1 acceptor 1 2 acceptor 1 27 hydrophobe 1 3 acceptor 1 6 donor 1 7 cation 1 7 donor 3 11 16 17 hydrophobe 5 4 8 9 10 12 rings 5 5 8 9 13 14 rings 5 7 29 30 31 32 rings 6 13 14 21 23 25 26 rings 6 30 32 33 34 35 36 rings 6 4 6 12 15 18 20 rings > 36 > 4 > 0 > 0 > 0 > 0 > 1 > 6 > 02F8ABBE00000001 > 139.2769 > 71.833 > 10076449 9 15502661546606509051 11135926 11 16732974307237526442 11607047 141 17400082363428508243 117089 54 17833548273352566375 11763715 3 17987251087000280552 12633046 712 17417810673241763242 12788726 201 18043238051313851888 13383661 66 17908139124647450138 13583140 156 17274528940686612312 13782708 43 16485825061053709429 14395042 70 17121992292891733041 14856354 85 17241628159764801553 14950920 106 16773516684981966522 15183329 4 18270957934796623084 15361156 5 18261119565097311876 15799311 1 18130519569570494262 17844677 252 18272371997039552624 22393880 68 18341040866065049642 23559900 14 18058997471517221072 3383291 50 18114186362989676699 4015057 19 18058996341819710561 404807 14 16908357187192268671 4073 2 18411416229108537402 44062 13 18202558475667646854 484985 159 16988564632472932487 5081480 168 16371008541884979468 508706 21 18260830431840704986 531348 171 18200875080394632650 57527293 21 16986594410783309589 70251023 43 17979627155024281791 7970288 3 17695614539515737559 9896288 288 18338522920440318345 > 703.33 15.35 3.42 2.54 30.87 1.15 -1.63 3.52 4.06 -3.42 1.13 -3.14 0.63 0.69 > 1572.451 > 373.2 > 2 5 10 $$$$