131750975 -OEChem-09042102423D 61 62 0 0 0 0 0 0 0999 V2000 3.4005 -2.3595 0.9700 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3836 -1.7130 2.1771 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4778 1.7300 1.1405 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9370 3.0867 -0.0566 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6954 -2.1084 -0.7285 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6693 -2.3504 -1.8513 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8816 -3.0799 -0.7663 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8646 -2.8685 0.3911 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4967 -1.3783 -1.6989 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2835 -2.2039 -3.2441 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1409 1.8527 1.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1217 0.7043 1.3642 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5169 -1.5163 0.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9930 1.9056 0.6103 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4660 -0.6462 1.3864 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0265 3.0550 0.8793 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7408 2.4133 0.1562 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9282 -1.1924 0.5101 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0605 -0.8232 1.1995 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1077 0.7454 -0.8526 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4256 -0.4282 -0.5231 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2193 2.6063 -0.9661 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7527 0.3307 0.8938 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2647 1.1227 -0.1482 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3280 -2.6838 2.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6120 1.5963 -1.9485 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 2.0260 -0.9266 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4021 2.1768 -1.9864 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0591 -1.0763 -0.7993 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1926 -2.2000 0.2428 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2768 -3.3705 -1.7544 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4280 -2.9759 -1.7106 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5073 -4.1100 -0.7253 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3463 -3.0371 1.3429 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6527 -3.6282 0.3247 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2708 -1.5711 -2.4559 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0283 -1.4836 -0.7147 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8273 -0.3402 -1.8086 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5122 -2.2831 -4.0181 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0174 -2.9904 -3.4431 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7787 -1.2339 -3.3601 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6929 2.8002 1.6022 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7257 1.7538 2.6370 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6269 0.8754 0.4056 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8998 0.7228 2.1365 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0627 -1.2515 -0.5352 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4289 0.9659 0.6311 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4022 2.0012 -0.4034 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9319 -0.9165 2.2939 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5489 4.0143 0.7991 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6214 2.9774 1.8946 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0683 3.6228 -0.9096 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5413 -0.7520 -1.0618 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0906 3.2103 -1.8131 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6441 0.6180 1.4396 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7936 2.0374 -0.4068 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7772 -3.6601 1.8106 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7752 -2.7512 2.9699 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3132 1.7754 -2.7595 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6907 1.4504 -0.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1403 2.7958 -2.8401 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 25 1 0 0 0 0 2 19 1 0 0 0 0 2 25 1 0 0 0 0 3 17 2 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 4 52 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 29 1 0 0 0 0 5 30 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 13 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 15 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 15 2 0 0 0 0 13 46 1 0 0 0 0 14 16 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 49 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 22 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 23 1 0 0 0 0 20 21 2 0 0 0 0 20 24 1 0 0 0 0 20 26 1 0 0 0 0 21 53 1 0 0 0 0 22 27 2 0 0 0 0 22 54 1 0 0 0 0 23 24 2 0 0 0 0 23 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 26 28 2 0 0 0 0 26 59 1 0 0 0 0 27 28 1 0 0 0 0 27 60 1 0 0 0 0 28 61 1 0 0 0 0 M END > 131750975 > 1.4 > 1 51 76 31 95 47 69 29 27 56 6 84 28 100 73 55 35 10 101 106 97 107 115 32 108 133 16 93 49 42 65 124 41 53 74 61 130 103 132 86 75 120 105 39 123 38 66 14 33 121 40 59 94 30 110 109 20 128 43 125 134 7 104 114 46 45 72 102 80 127 87 71 77 126 122 60 88 82 117 21 5 64 57 26 68 22 129 113 85 62 36 48 111 2 99 78 9 23 3 63 15 67 25 81 90 58 116 37 79 54 89 52 96 24 131 8 34 91 118 12 19 70 98 112 83 11 17 119 13 18 4 50 44 92 > 31 1 -0.36 12 0.14 13 -0.29 15 -0.29 16 0.3 17 0.62 18 0.08 19 0.08 2 -0.36 20 0.03 21 -0.15 22 -0.14 23 -0.15 24 -0.15 25 0.56 26 -0.18 27 -0.15 28 -0.15 3 -0.57 4 -0.73 46 0.15 49 0.15 52 0.37 53 0.15 54 0.15 55 0.15 56 0.15 59 0.15 60 0.15 61 0.15 8 0.14 > 13.6 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 3 6 9 10 hydrophobe 4 11 12 14 15 hydrophobe 5 1 2 18 19 25 rings 5 5 6 7 8 13 hydrophobe 6 18 19 20 21 23 24 rings > 28 > 0 > 0 > 3 > 0 > 0 > 1 > 2 > 07DA5C3F00000001 > 41.6047 > 45.828 > 10838868 49 18272367585991478143 10939801 23 18198348548703385168 11135609 149 16588849201960916584 11170278 141 17831005837665758498 11756154 67 17904773176431736422 12422481 6 18271815566582307375 12717326 150 16590809549209302122 12788726 201 18269564982085994598 12839892 36 18270973336496768077 13561361 72 18269845219943552831 14289278 72 17986963947066844390 14950920 106 18188775088545111427 15250474 111 18335428992886481305 15320294 125 18409449176641328735 15406563 185 17845668073928145500 16728300 4 18334858325404635603 17857418 61 18261402152048753633 19319366 153 17327471727313768061 21033648 29 16917355848373621799 21302155 148 18202287974622527795 21792965 158 10955472854115441062 238918 7 17632035086686795573 3459 39 17274827969226479183 354706 109 17762316038746812481 373842 8 18340207367494756607 5085150 59 18272370829224945629 513202 73 17458341936486437821 550186 83 18126307421527515829 > 553.64 15.7 4.5 2.38 0.58 0.15 0.95 -4.46 -9.07 3.66 0.32 -0.66 -1.22 -5.2 > 1121.06 > 322.4 > 2 5 10 $$$$