57440254 -OEChem-05082405193D 60 63 0 1 0 0 0 0 0999 V2000 -2.5693 -2.4740 1.6299 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8209 -0.8289 -2.0911 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0658 3.1274 -0.1670 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9342 -0.0755 -0.2435 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8717 -1.9872 -0.3791 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2538 1.6844 -0.1404 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7980 3.8058 0.9021 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3319 3.5120 0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1634 5.1885 0.9264 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2351 4.9961 0.3478 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5962 1.2611 -0.7498 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5800 1.2176 -2.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8636 -0.9761 -0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3087 -0.3856 -0.0859 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0345 -2.1144 0.7996 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7219 -1.4654 0.7193 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4043 -0.7987 -0.6088 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3204 0.3424 -0.7498 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4561 -1.6929 -0.3914 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0288 -3.0082 1.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0862 -1.7731 0.8664 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2691 -2.7971 0.4262 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6746 0.0292 -0.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0581 -1.0274 0.2076 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7446 -1.4703 -1.0285 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2208 -1.8290 -0.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8914 -0.5673 -0.3396 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0143 -0.5669 1.1859 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7397 0.6735 1.6840 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5946 1.4137 -0.7557 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1064 1.3242 0.8866 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8723 3.8739 0.7064 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6512 3.3186 1.8747 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7868 2.9791 0.8719 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9413 3.3373 -0.8659 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1292 5.5968 1.9415 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7298 5.8887 0.3011 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3462 5.5993 -0.5610 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0123 5.3059 1.0537 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3519 1.9824 -0.4192 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8036 0.5814 -2.7038 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5167 0.8601 -2.7106 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4109 2.2260 -2.6712 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5542 -0.1641 -1.4701 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1073 1.1929 -1.3882 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1017 -3.8848 1.6507 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4067 -2.5994 1.4978 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0450 -3.5357 0.6018 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4259 0.6172 -1.1233 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1089 -1.2728 0.3268 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7745 -2.4501 0.5182 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7833 -2.7191 -0.5722 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1975 -1.7990 -1.9676 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3221 0.3150 -0.6574 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8893 -0.4842 -0.7867 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0217 -0.6034 1.6487 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5602 -1.4587 1.5152 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2026 1.5833 1.3972 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8172 0.6545 2.7756 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7527 0.7277 1.2726 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 25 2 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 5 51 1 0 0 0 0 6 11 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 9 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 10 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 12 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 15 2 0 0 0 0 13 17 1 0 0 0 0 14 16 1 0 0 0 0 14 18 2 0 0 0 0 15 20 1 0 0 0 0 16 21 2 0 0 0 0 17 19 2 0 0 0 0 17 44 1 0 0 0 0 18 23 1 0 0 0 0 18 45 1 0 0 0 0 19 22 1 0 0 0 0 19 25 1 0 0 0 0 20 22 2 0 0 0 0 20 46 1 0 0 0 0 21 24 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 23 24 2 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 26 27 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 27 28 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 28 29 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 M END > 57440254 > 1 > 1 25 3 23 17 24 12 2 20 14 11 7 22 21 8 26 18 5 6 19 4 16 9 13 10 15 27 > 31 1 -0.2 11 0.37 13 0.1 14 0.1 15 0.1 16 0.1 17 -0.15 18 -0.15 19 0.09 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.54 26 0.3 3 -0.81 4 -0.57 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.73 50 0.15 51 0.37 6 0.27 7 0.27 8 0.27 > 9.4 > 9 1 2 acceptor 1 29 hydrophobe 1 3 cation 1 4 cation 1 5 donor 5 3 7 8 9 10 rings 6 1 4 13 14 15 16 rings 6 13 15 17 19 20 22 rings 6 14 16 18 21 23 24 rings > 29 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 036C77FE00000001 > 104.8595 > 45.701 > 10006869 2 18122332498146542323 10670039 82 18265914484198510684 10930396 42 18190718982347766120 11646440 116 18336559256306121123 12035758 1 18409731806547647106 12058002 1 17200273384292661687 12166972 35 17821736022481540814 12293681 160 18116989993049010235 12516196 113 18412266125278917575 12788726 201 18191307070159610691 13402501 40 18410288138378107290 13540713 4 17971193875555330635 14040221 97 17897447414350923236 14415361 192 17531790403690367244 14725015 67 18340192017629547376 14790565 3 17186159769729131133 14840074 17 17704067421974894364 150020 26 17980196714790571216 15131766 46 16701721853148843210 15230672 131 17616259521749911652 15775530 1 17684669996588176555 15927050 60 17693099973638987348 15968369 153 18059849567786723872 17980427 23 17774179941256659547 18393751 57 17988350573074283482 20600515 1 18189640296589302679 23558518 356 17759822350406226526 23559900 14 18410288147300474683 24771293 8 18130787888619174536 283562 15 18191592955861940763 3298306 158 17979367678253370429 373842 8 18339360872601566552 392239 28 18409735023736263608 469060 322 18189629249822985016 5171179 24 18049172360302889203 532947 4 18267588094686866357 6004065 56 18341045324056402247 7399639 24 17987799597178421662 > 579.84 12.38 5.64 1.49 9.51 10.23 -0.27 -7.26 2.07 1.72 2.17 0.62 -0.13 2 > 1218.548 > 327.9 > 2 5 10 $$$$