185586 -OEChem-12061804023D 85 89 0 1 0 0 0 0 0999 V2000 -5.3782 -1.1594 -0.4644 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3130 2.3856 0.2404 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2599 -3.2186 -0.7977 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0852 0.9996 -0.5352 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1510 2.7427 0.8243 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5986 -0.9695 0.8245 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3356 -1.7779 -0.1346 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9835 0.2031 0.2414 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9420 -1.7675 0.7977 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3445 0.7235 -0.3856 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7739 -1.2950 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6297 0.5107 0.3983 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0039 -3.2251 0.2803 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4760 -0.1870 0.2292 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7361 1.0692 -0.0744 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5236 -3.2232 0.4682 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0425 -1.2562 -0.1156 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9638 0.3170 0.0811 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5794 2.1942 0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1546 -1.0241 2.3286 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2627 -1.6740 -0.1413 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0046 -1.6628 -1.6515 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8282 -2.1187 -0.1445 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0308 1.8158 0.5004 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2751 0.6562 -1.9308 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9985 2.6858 -0.2101 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5126 0.1438 0.2094 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3420 -2.0433 -0.0078 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5759 0.1132 -1.3217 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8647 -0.4950 1.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8611 0.1849 -0.4946 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8328 1.1173 0.1518 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4023 2.6077 0.1442 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4119 3.4910 0.8825 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2130 3.1359 -1.2837 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1182 0.3110 1.3254 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3720 -1.7802 1.8100 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0647 1.1574 1.1676 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2091 0.6062 -0.5176 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5003 -3.5028 1.2173 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3049 -3.9680 -0.4673 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2980 -0.1448 1.3180 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6754 1.2705 -1.1491 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8587 2.0569 0.3875 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9751 -3.5942 -0.4548 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8121 -3.9119 1.2698 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7150 -1.2702 -1.1604 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3641 2.3055 1.1109 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8837 2.8608 -0.4845 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8369 -0.6188 2.5209 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8513 -0.4417 2.9451 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1598 -2.0428 2.7304 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8044 -2.3114 0.5662 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6645 -1.8880 -1.1364 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0014 -0.6368 -2.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7340 -2.2130 -2.2501 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9697 -2.1003 -1.9133 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6666 -3.1750 -0.3414 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8571 1.9014 1.5814 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4456 1.2550 -2.3197 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1668 1.0591 -2.4087 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1388 -0.3612 -2.3069 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2129 2.7455 -1.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0902 3.7183 0.1513 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6222 0.2572 1.2949 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9397 0.9735 -0.1844 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5672 -2.3208 1.0289 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4953 -0.9231 -1.6610 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1287 0.7542 -2.0802 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6471 0.3501 -1.3192 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5017 -0.4227 2.0845 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8990 -1.5553 0.7823 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8999 -0.1373 1.0438 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7349 0.4117 -1.5598 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0145 0.7963 1.1859 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9482 1.9864 0.8575 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9093 -3.8488 -0.4425 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3535 0.0657 -0.4942 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5517 3.1452 1.9130 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0515 4.5240 0.9507 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3879 3.4987 0.3868 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3893 2.6286 -1.7963 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9362 4.1970 -1.2647 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1214 3.0347 -1.8855 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2833 2.4755 1.7500 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 1 31 1 0 0 0 0 2 24 1 0 0 0 0 2 76 1 0 0 0 0 3 28 1 0 0 0 0 3 77 1 0 0 0 0 4 32 1 0 0 0 0 4 78 1 0 0 0 0 5 33 1 0 0 0 0 5 85 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 6 20 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 7 22 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 15 1 0 0 0 0 8 36 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 9 37 1 0 0 0 0 10 14 1 0 0 0 0 10 19 1 0 0 0 0 10 25 1 0 0 0 0 11 23 2 0 0 0 0 12 15 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 16 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 18 1 0 0 0 0 14 21 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 27 1 0 0 0 0 17 28 1 0 0 0 0 17 47 1 0 0 0 0 18 24 1 0 0 0 0 18 29 1 0 0 0 0 18 30 1 0 0 0 0 19 26 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 23 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 23 58 1 0 0 0 0 24 26 1 0 0 0 0 24 59 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 27 31 1 0 0 0 0 27 65 1 0 0 0 0 27 66 1 0 0 0 0 28 67 1 0 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 29 70 1 0 0 0 0 30 71 1 0 0 0 0 30 72 1 0 0 0 0 30 73 1 0 0 0 0 31 32 1 0 0 0 0 31 74 1 0 0 0 0 32 33 1 0 0 0 0 32 75 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 34 79 1 0 0 0 0 34 80 1 0 0 0 0 34 81 1 0 0 0 0 35 82 1 0 0 0 0 35 83 1 0 0 0 0 35 84 1 0 0 0 0 M END > 185586 > 0.8 > 1 6 4 5 7 3 2 > 20 1 -0.56 11 -0.28 2 -0.68 21 0.14 23 -0.29 24 0.28 28 0.56 3 -0.68 31 0.28 32 0.28 33 0.28 4 -0.68 5 -0.68 58 0.15 7 0.14 76 0.4 77 0.4 78 0.4 8 0.14 85 0.4 > 6 > 16 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 3 18 29 30 hydrophobe 3 33 34 35 hydrophobe 5 1 17 27 28 31 rings 5 6 7 9 13 16 rings 6 10 14 18 19 24 26 rings 6 6 7 8 11 12 15 rings 6 8 10 11 14 21 23 rings > 35 > 10 > 1 > 0 > 0 > 0 > 1 > 1 > 0002D4F200000001 > 160.8265 > 81.329 > 10050765 1 18410856534372191643 10411042 1 17689716781157376331 10439779 11 18265330784562600240 10595046 47 18411696616984346639 10670039 82 18410566302304265177 10674148 151 18113616786512978106 10675989 125 18194967344368515946 10906281 52 17822305599675117638 11007060 377 18337956800041338483 11135609 201 18410580561780279059 11456790 92 18186796951436153488 11475781 23 18201163174306551372 12107183 9 18261944155736732082 12236239 1 18059860627300975014 12422481 6 17385724664431941292 12633257 1 16081924996666314870 12788726 201 17560808705748043464 13690498 29 17631159970100344407 13811026 1 18410854373538365693 13911987 19 16917073290832894687 13914758 101 18410573981532009698 14251764 30 9007056859400535179 14394314 77 18340774724491617641 14790565 3 18409449163650859883 14950920 106 13334747816836186677 14955137 171 11530484441033612774 15021287 119 16660642972752236188 15183329 4 18411420604815321616 15238133 3 18187373151189550750 15320467 1 18410575054947584793 15419008 145 18187914033601550744 15510800 12 11815598818844704317 15604295 49 18126561448339798480 15840311 113 18337677387081160589 16126227 98 18342463604552951809 18608769 82 18338520846097526475 19302320 297 18187093831944602669 19611394 137 17896896537665900835 20511986 3 18201711895212681922 20715895 44 18410856534297403330 21033648 29 17968388891451507346 21236236 1 18410855482035800777 21279426 13 18342463621178497566 21298829 104 18409450280374161196 21304253 335 18261116270192510638 21424621 283 18186802461162061291 21774942 28 18059576832783383960 21859007 373 18411976971211840084 22122407 14 18335708286046127768 22393880 68 18272934942307402215 23522609 53 17604447279194514092 23559900 14 18128249180647559760 23569914 152 17197437533308285798 23569943 247 16589401165256471186 249057 25 17749393731671873791 2838139 119 18410008853423221813 335352 9 18410014321808269830 3388396 114 17190087749038262637 3418910 222 17679879377038729269 3493558 16 18337116768878671533 350125 39 18335420154091589164 3633792 109 18131075892400095770 397830 11 11530775846153891374 4058900 60 18186524297605662026 4073 2 18187368769959379642 4144715 1 18261685838775652138 44802255 64 17560243655835274006 5104073 3 18113056030143620315 5283173 99 18340486763300763304 6086070 43 17918269861676033344 6299153 45 18261669264654248570 6328613 192 18409446998728834432 636775 72 18339920545352737032 6700243 42 17624172620597086311 7808743 9 18410852145304920571 99344 41 18412258420381778194 9981440 41 18334020505749278563 > 690.94 18.42 3.98 1.23 1 0.55 -0.02 15.17 -0.7 -4.35 0.11 0.25 -0.05 -0.38 > 1466.404 > 385.1 > 2 5 10 $$$$