6441076 -OEChem-05102420523D 83 86 0 1 0 0 0 0 0999 V2000 -8.2399 0.7988 -0.5202 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8512 -0.9027 0.3146 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4810 0.4387 -0.1745 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3860 -0.9506 -0.1330 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4546 0.2134 0.4343 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0070 0.5464 0.2070 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7477 -0.7003 -0.3989 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8358 -0.1716 -0.1494 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6248 1.6664 0.2397 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1324 1.5225 -0.1107 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6383 -2.1026 -0.2208 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4483 -2.1865 0.1901 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1292 -2.0189 0.0991 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9041 -1.7036 0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6217 1.8247 -0.4256 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2904 -0.6361 -0.2085 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4989 0.2673 1.9821 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1815 0.6286 1.7463 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0445 0.5554 0.4224 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.1362 1.9121 -0.2726 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8474 0.6732 -0.8044 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.0143 -1.8342 -0.8449 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9292 2.0656 0.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3149 0.0377 -0.2148 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5565 -0.0374 0.3099 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7822 -0.5805 -0.4286 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7780 0.4455 1.7252 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9169 0.4758 -0.5917 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2878 -1.8604 0.2566 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1373 -0.1060 -1.3188 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4400 1.7198 -1.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8879 -0.9542 1.4071 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4399 0.4173 -1.2755 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3924 -0.8699 -1.2332 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5757 -0.6758 -1.4869 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8061 0.0056 -1.2366 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7222 1.8550 1.3132 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9947 2.5653 -0.2659 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0237 1.5614 -1.2021 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3693 2.4059 0.2862 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2402 -3.0327 0.2019 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5114 -2.1738 -1.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2381 -3.0135 -0.4959 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2587 -2.5440 1.2084 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6057 -2.8770 -0.3854 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2916 -2.1393 1.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4678 -1.9815 0.9509 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3912 -2.1855 -0.8025 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3765 1.8580 -1.4953 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1866 2.7257 0.0221 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5353 -0.6700 0.8602 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0527 1.1434 2.3348 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4963 0.3363 2.4294 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9773 -0.6156 2.4178 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7454 1.5497 2.1466 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2323 0.6310 2.0481 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7121 -0.2075 2.2700 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0893 0.3647 1.4989 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4102 2.0794 0.7761 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5072 2.7977 -0.8041 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7373 0.6568 -1.8967 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7777 -1.9188 -1.9107 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7394 -2.7729 -0.3554 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1008 -1.7519 -0.7434 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5530 2.3046 -0.8103 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9065 2.5544 0.2874 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2967 2.5379 0.9447 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2110 -0.2854 -1.2511 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7240 0.2370 -1.1482 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4610 -0.8757 -1.4379 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6053 1.1596 1.7675 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0218 -0.3990 2.3777 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9279 0.9653 2.1709 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2661 0.7993 0.3963 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4567 -2.5349 0.4926 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9694 -2.4153 -0.3959 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8174 -1.6369 1.1891 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8885 0.6705 -1.5012 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8552 -0.5352 -2.2861 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6254 -0.8842 -0.7242 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0634 1.4544 -2.3467 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2594 2.4351 -1.4827 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6421 2.2390 -0.8132 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 69 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 11 1 0 0 0 0 2 32 1 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 3 33 1 0 0 0 0 4 5 1 0 0 0 0 4 12 1 0 0 0 0 4 34 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 6 15 1 0 0 0 0 6 18 1 0 0 0 0 7 13 1 0 0 0 0 7 16 1 0 0 0 0 7 35 1 0 0 0 0 8 14 1 0 0 0 0 8 19 1 0 0 0 0 8 36 1 0 0 0 0 9 10 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 11 13 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 14 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 20 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 21 1 0 0 0 0 16 22 1 0 0 0 0 16 51 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 18 57 1 0 0 0 0 19 23 1 0 0 0 0 19 24 1 0 0 0 0 19 58 1 0 0 0 0 20 21 1 0 0 0 0 20 59 1 0 0 0 0 20 60 1 0 0 0 0 21 61 1 0 0 0 0 22 62 1 0 0 0 0 22 63 1 0 0 0 0 22 64 1 0 0 0 0 23 65 1 0 0 0 0 23 66 1 0 0 0 0 23 67 1 0 0 0 0 24 25 2 0 0 0 0 24 68 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 26 70 1 0 0 0 0 27 71 1 0 0 0 0 27 72 1 0 0 0 0 27 73 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 28 74 1 0 0 0 0 29 75 1 0 0 0 0 29 76 1 0 0 0 0 29 77 1 0 0 0 0 30 78 1 0 0 0 0 30 79 1 0 0 0 0 30 80 1 0 0 0 0 31 81 1 0 0 0 0 31 82 1 0 0 0 0 31 83 1 0 0 0 0 M END > 6441076 > 0.8 > 1 4 5 7 11 10 8 6 3 2 9 > 9 1 -0.68 19 0.14 21 0.28 24 -0.29 25 -0.28 26 0.14 27 0.14 68 0.15 69 0.4 > 6.2 > 10 1 1 acceptor 1 1 donor 1 23 hydrophobe 1 27 hydrophobe 1 29 hydrophobe 3 28 30 31 hydrophobe 5 4 5 8 12 14 rings 6 2 3 4 5 9 10 rings 6 2 3 6 7 11 13 rings 6 6 7 15 16 20 21 rings > 31 > 11 > 0 > 1 > 0 > 0 > 1 > 1 > 0062487400000001 > 104.8533 > 50.837 > 10 15 17894633642812193321 10050765 1 18123185972910045696 10076449 9 18130791187549677075 10299344 5 18333732412279958102 10411042 1 17977103789225701979 106641 1 12107791813000269940 11007060 377 18261397814204962498 11181472 205 17459463364731126716 11315181 36 18131354120323216329 11524674 6 16559031605882463366 11578080 2 16952795178258039799 11719270 70 18201999907177421342 12236239 1 17967532372499877744 13533116 47 16660916700520256088 13811026 1 18272366508208017880 14117953 113 18410291402289898381 14251764 18 18040713680148097422 14294032 229 18188772725791074197 14856354 85 18334016129003276903 15064986 266 18262521511448073147 15183329 4 18410858763659580570 15247644 1 15769779048783550734 15276724 80 17530678806346023844 15461852 350 18341896324554999943 15510794 2 17988923376030360630 1577012 14 17967810531229157440 15849732 13 17967536779125813364 15927050 60 18408035221510331651 16087824 20 18338515228391605525 18681886 176 18340480153330407001 19611394 137 17823993418859165435 21267235 1 18411983602635888363 21360443 120 18040714744889375227 21792934 111 18340194234175563336 21792961 116 18131639971718854450 22224240 67 14345796054360644440 23522609 53 18196683789995576120 23559900 14 18271235127263958025 23569917 315 18272093815738983615 23569943 247 17699583446175210958 23576562 1 18115875281183990236 249057 3 18410855481624435253 3004659 81 18335137618347925920 335352 9 18411135844273006317 350125 39 18408321082043172660 4017518 198 17632861927509966198 4073 2 17967819365967044394 4093350 32 14707197800049130976 4325135 7 18335421257338911260 44802255 64 16515671253231082815 484989 97 18270682094558529259 5265222 85 18268151036382922374 5758199 1 16370724824882410024 59682541 35 7997964666110498796 5969126 39 14979961345816368019 59755656 215 18341895160845657174 59755656 520 17167858677799275499 6328613 192 18187369865492531468 > 632.1 24.85 2.17 1.17 23.14 0.33 -0.39 -1.55 8.73 -1.34 0.21 0.86 -0.22 -0.6 > 1303.075 > 363.2 > 2 5 10 $$$$