51266842 -OEChem-03292409413D 52 53 0 0 0 0 0 0 0999 V2000 -1.9923 -3.0231 -1.3321 S 0 0 0 0 0 0 0 0 0 0 0 0 2.7750 0.6946 0.1394 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8413 -2.8115 -0.7324 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2045 2.7214 1.0327 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7184 2.2595 -0.0596 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0629 1.0772 0.0096 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1143 -1.7075 1.2930 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7619 -1.8044 0.5871 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0028 2.3772 -0.6335 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4270 2.8995 -0.8546 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 3.3517 0.2645 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2869 2.2368 -1.9809 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9356 0.3462 0.3413 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3060 -0.9907 0.9473 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2370 -3.2012 1.0394 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4673 -2.5733 0.4131 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0285 -2.9308 0.2693 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8222 -0.7140 -0.1571 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8184 -1.7512 -0.1934 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5370 -3.7148 -0.7449 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5307 0.5193 0.4257 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0838 -0.9457 -0.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5008 1.5210 0.4605 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7625 1.2894 -0.0873 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0539 0.0560 -0.6701 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8922 2.8769 1.5694 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9813 1.9414 -0.6414 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4225 3.8816 -1.3401 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0051 2.2149 -1.4862 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9645 2.9964 0.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2581 4.3661 -0.1507 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6709 3.3936 1.2684 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1772 3.0856 0.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3185 3.1810 -2.5374 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7641 1.4704 -2.6031 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2315 1.9662 -1.8808 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9775 0.6846 0.2156 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8992 -1.5670 0.2302 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8852 -0.8316 1.8619 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7271 -1.5517 2.2188 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4158 -4.2821 1.0942 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0997 -2.8595 2.0718 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1386 -4.6305 -1.1583 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5346 0.6545 0.8344 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3831 -1.8906 -1.1482 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0133 -0.1957 -1.1091 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1257 2.8084 0.7898 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8323 3.8888 1.9838 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7096 2.1843 2.3982 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6179 2.8256 -0.5326 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4779 1.1247 -0.1064 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8929 1.7440 -1.7152 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 13 2 0 0 0 0 3 16 2 0 0 0 0 4 23 1 0 0 0 0 4 26 1 0 0 0 0 5 24 1 0 0 0 0 5 27 1 0 0 0 0 6 9 1 0 0 0 0 6 13 1 0 0 0 0 6 37 1 0 0 0 0 7 14 1 0 0 0 0 7 16 1 0 0 0 0 7 40 1 0 0 0 0 8 17 1 0 0 0 0 8 19 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 14 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 17 20 2 0 0 0 0 18 19 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 20 43 1 0 0 0 0 21 23 1 0 0 0 0 21 44 1 0 0 0 0 22 25 2 0 0 0 0 22 45 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 M END > 51266842 > 1.2 > 7 73 112 22 33 44 111 99 136 81 42 95 106 88 137 24 77 23 105 117 27 14 6 113 93 109 35 100 115 48 82 53 12 71 85 118 15 72 75 2 96 78 67 120 34 47 103 61 3 69 63 40 39 80 125 21 114 38 86 31 119 135 25 60 56 124 129 45 1 29 104 59 127 133 66 8 54 89 5 126 16 102 20 32 79 46 11 107 90 92 62 70 10 138 132 18 55 28 87 13 52 50 65 134 58 98 51 123 74 108 68 4 76 101 36 131 130 128 49 84 97 91 94 17 43 64 9 110 116 57 37 122 19 26 121 83 30 41 > 30 1 -0.08 13 0.57 14 0.36 15 0.24 16 0.57 17 0.05 18 0.05 19 0.33 2 -0.57 20 -0.11 21 -0.15 22 -0.15 23 0.08 24 0.08 25 -0.15 26 0.28 27 0.28 3 -0.57 37 0.37 4 -0.36 40 0.37 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.36 6 -0.73 7 -0.73 8 -0.57 9 0.3 > 10 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 1 8 acceptor 4 9 10 11 12 hydrophobe 5 1 8 17 19 20 rings 6 18 21 22 23 24 25 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 030E451A00000007 > 80.3261 > 50.752 > 10906281 52 18058733486728215491 10937287 8 18408886273859077490 11059048 146 18271823301871454160 11135609 187 18409162225692611329 11273773 38 18409728465474585860 11408170 253 15229368357487976996 12107183 9 18261376864077822210 12788726 201 17917998247907804665 12978246 48 18339355275678431024 13617811 41 18340472410095963273 14117953 113 18339073775396120636 14251757 5 18198347449260121568 14251764 38 18340491049604174049 14251764 75 18412271627105409737 14790565 3 18341329994736402049 14840074 17 17386289899761729332 14849402 71 18189050898544504698 14931854 50 18343865536821553156 14932702 115 18060134396567917136 15001296 14 18336826399071773913 15142526 21 18114180817738699563 15198563 99 17550665951543157702 155225 6 18335141998650461893 17810953 82 18334012774712452694 21049683 271 18193263325712644863 23559900 14 17845368847562288262 245318 6 18187940481418991244 3388396 114 16754936291323921820 3472631 163 18412823564646958095 38570 142 18114191856516448910 44802255 64 17343235318584555332 474 4 18334853875053671651 5048184 11 18336548317250952828 5312544 6 18338516343932277641 53794403 172 18339365158308449654 6034566 193 18341343253200263779 6201320 77 12749817677099038685 6371009 1 18268414764090133368 7288768 16 17822571728253970034 7808743 9 18339077215491195522 > 521.08 15.05 5.43 1.27 1.86 1.57 0.15 -17.58 3.7 1.9 0.06 0.62 -0.19 -2.75 > 1073.121 > 303.5 > 2 5 10 $$$$