51361582 -OEChem-04192413243D 69 72 0 1 0 0 0 0 0999 V2000 -2.6850 -3.1261 -0.8336 S 0 0 2 0 0 0 0 0 0 0 0 0 -2.0186 -3.9480 -1.8945 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1179 0.8167 0.1345 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3712 0.9896 -1.3569 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6416 -2.1577 0.0325 N 0 0 2 0 0 0 0 0 0 0 0 0 4.7297 -0.6766 0.2119 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7109 1.0512 -0.6759 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6574 -0.6792 -0.1022 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2030 -0.6050 0.1892 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7871 0.6692 0.8343 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8948 -1.4003 1.3159 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2193 -0.3020 -0.2803 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8941 -0.2296 1.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2492 -2.5946 0.2667 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5933 -1.4089 -0.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5469 -0.2835 -1.2818 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0291 -4.2031 0.5793 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3693 0.9057 -0.5749 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9666 -1.3117 -0.1527 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4706 -0.0575 -0.4634 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9059 0.1398 -0.5763 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0030 -0.1826 -0.8690 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0238 -5.3585 0.5913 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4563 -4.7408 0.4388 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9006 -3.3726 1.8602 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3714 2.1304 -0.7527 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1533 2.6311 0.2884 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3059 2.8143 -1.9668 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8695 3.8154 0.1156 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0224 3.9985 -2.1397 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8039 4.4993 -1.0984 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6851 4.3380 1.2007 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1459 3.6306 2.2572 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9904 4.2084 3.3463 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0062 -0.2539 0.8458 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6082 -0.8231 -0.8068 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1493 1.1344 1.5954 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1295 1.4399 0.1387 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2903 -1.5431 2.2196 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3267 -2.3608 1.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2253 0.0227 2.4342 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7704 -0.3352 0.7742 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0701 -2.8708 1.3092 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0508 -3.4191 -0.3889 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2772 0.7136 -1.6382 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4113 -0.9074 -2.1731 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2907 -1.3243 0.8609 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5835 -2.1888 -0.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4254 -1.1065 -0.4721 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6098 0.1271 -1.7262 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0793 -5.9589 -0.3241 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9870 -5.0427 0.7181 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2425 -6.0371 1.4252 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5813 -5.3101 -0.4899 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1916 -3.9275 0.4263 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7122 -5.4066 1.2708 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4402 -2.4182 1.8154 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8844 -3.2108 2.2223 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3741 -3.9269 2.6834 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1628 2.0984 1.2360 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2948 2.4372 -2.7912 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0606 0.8876 0.3618 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9726 4.5301 -3.0855 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3565 5.4231 -1.2525 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9463 5.3921 1.1319 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9372 2.5700 2.3596 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4885 4.0866 4.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1871 5.2746 3.1960 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9512 3.6866 3.3892 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 5 1 0 0 0 0 1 17 1 0 0 0 0 3 22 1 0 0 0 0 3 62 1 0 0 0 0 4 21 2 0 0 0 0 5 8 1 0 0 0 0 5 14 1 0 0 0 0 6 9 1 0 0 0 0 6 21 1 0 0 0 0 6 47 1 0 0 0 0 7 18 1 0 0 0 0 7 20 2 0 0 0 0 8 12 1 0 0 0 0 8 16 1 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 36 1 0 0 0 0 10 13 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 13 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 15 1 0 0 0 0 12 18 2 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 43 1 0 0 0 0 14 44 1 0 0 0 0 15 19 2 0 0 0 0 16 22 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 23 1 0 0 0 0 17 24 1 0 0 0 0 17 25 1 0 0 0 0 18 26 1 0 0 0 0 19 20 1 0 0 0 0 19 48 1 0 0 0 0 20 21 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 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 24 56 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 27 29 2 0 0 0 0 27 60 1 0 0 0 0 28 30 1 0 0 0 0 28 61 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 30 31 2 0 0 0 0 30 63 1 0 0 0 0 31 64 1 0 0 0 0 32 33 2 0 0 0 0 32 65 1 0 0 0 0 33 34 1 0 0 0 0 33 66 1 0 0 0 0 34 67 1 0 0 0 0 34 68 1 0 0 0 0 34 69 1 0 0 0 0 M END > 51361582 > 1 > 1 18 6 5 29 23 34 31 20 4 13 35 26 24 22 15 14 27 2 28 12 25 7 21 3 8 36 16 19 30 11 17 32 33 9 10 > 35 1 0.37 12 -0.14 14 0.41 15 -0.14 17 0.19 18 0.31 19 -0.15 2 -0.5 20 0.4 21 0.54 22 0.28 27 -0.15 28 -0.15 29 0.03 3 -0.68 30 -0.15 31 -0.15 32 -0.18 33 -0.29 34 0.14 4 -0.57 47 0.37 48 0.15 5 -0.6 6 -0.65 60 0.15 61 0.15 62 0.4 63 0.15 64 0.15 65 0.15 66 0.15 7 -0.62 8 0.41 9 0.22 > 10.4 > 11 1 3 acceptor 1 3 donor 1 34 hydrophobe 1 4 acceptor 1 6 donor 1 7 acceptor 4 17 23 24 25 hydrophobe 4 9 10 11 13 rings 5 5 8 12 14 15 rings 6 26 27 28 29 30 31 rings 6 7 12 15 18 19 20 rings > 34 > 1 > 1 > 1 > 0 > 0 > 1 > 2 > 030FB72E00000001 > 121.8077 > 55.907 > 10074138 170 18409449163434491624 10411042 1 18118399776950982342 1100329 8 18265062504099111893 11115154 58 17843938517164455597 11136131 41 17756141194804475115 11331351 85 18198339761195022811 12608794 3 18335713701974267353 12741549 16 18057041526721591659 12788726 201 18264746827454324039 12988421 55 18052816940701262536 13140716 1 18337109093634365982 14068700 675 17914042351416543679 14150022 121 18341609382723491360 14395042 24 18336558196229563883 14790565 3 17904757774377929538 15042514 8 18335418010565701142 15131766 46 15694874973660153128 15775530 1 18199209316364069246 15950262 2 15552222960345298289 16114785 44 18201160940960155907 17686467 74 18191858128461626968 17913733 40 17907584631700327816 18393751 57 18121788226917000280 19301679 30 18337400417510260858 19319366 153 17695061106903563569 21120745 212 18194139605550067284 21236236 1 18339069385976772636 21756936 100 17344898616893811208 21796203 349 17610935617227096538 23559900 14 17757824903325816975 255183 313 18265340512283594344 283562 15 18267010675215497989 3504750 166 18261940883193308506 4408954 87 17986414208722593065 4409770 3 18114446886804135493 469060 322 18114754715711554805 508180 173 18049130519306472607 59755656 520 17984426235511908104 6376802 137 18059285565513242817 6677587 24 15006348358036634110 6691757 9 18265885862204263464 6695519 79 17908718228088559425 6697151 62 17905021996503271647 6698420 124 17913774912767158488 9658208 31 18055090782671472516 > 671 12.5 8.07 2 36.74 1.43 -1 3.34 -7.12 -16.14 -1.94 -1.87 -2.39 -2.31 > 1416.367 > 379.9 > 2 5 10 $$$$