73659 -OEChem-04262413223D 82 86 0 1 0 0 0 0 0999 V2000 7.0284 -1.0034 -0.3998 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3567 -3.1145 0.4370 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8600 2.7315 0.9022 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6772 1.3057 2.2305 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5781 1.0389 -0.0024 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3227 -0.3096 0.3372 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8885 -0.2258 0.6411 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8965 0.6814 -0.6194 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5510 0.5769 -0.5378 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4254 1.8584 -1.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9111 1.9750 -0.6667 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6301 -0.3370 0.2679 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1245 0.5545 -0.5997 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1539 -0.4805 0.1975 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5162 -1.1383 1.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4707 -1.6689 0.6171 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7555 1.9723 -0.7556 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9419 0.8178 -0.1387 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4105 1.9154 1.2747 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2120 1.7216 -1.1465 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6069 -0.9279 -0.5443 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1964 0.3753 2.0352 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9978 -1.7376 0.6002 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9643 -1.1222 1.1375 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7796 0.0487 -2.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5913 -1.6418 -0.7202 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3599 0.5040 -0.6918 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0814 -2.0248 -0.5068 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5937 1.1455 -1.9601 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8044 1.4090 0.4891 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9284 -0.7901 -0.1099 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1250 1.6170 1.1369 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2011 -3.0879 0.6018 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6249 -2.6382 -1.8119 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2841 -0.8995 -0.5883 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2490 0.0395 -1.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0111 2.8670 -1.1323 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3865 1.4001 -2.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3813 2.5417 -1.4760 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0459 2.5762 0.2359 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4643 -0.7996 1.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6840 -0.7958 2.3831 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8437 -2.1833 1.3188 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0892 -2.2066 -0.2625 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1103 -2.2445 1.4796 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3085 2.6410 -1.5014 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7771 2.5345 0.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3419 2.0683 1.8132 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0678 2.9256 1.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3049 1.4912 1.9852 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7145 2.6916 -1.2523 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2459 1.2743 -2.1468 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3738 -1.4235 -1.4956 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3001 1.4612 2.0208 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4368 0.1298 2.7791 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1274 -0.0056 2.4608 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4215 -1.4364 1.5623 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5241 -1.8220 1.7553 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7404 -0.2973 -2.4241 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4182 0.7709 -2.7768 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1193 -0.8217 -2.0631 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4437 -1.3483 -1.7656 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9555 -2.5234 -0.5662 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3229 0.3985 -1.7841 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0747 1.3131 -0.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0748 0.6703 -2.7999 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6685 0.9896 -2.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4226 2.2249 -2.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7484 0.9573 1.4800 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3662 2.4103 0.5474 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8710 1.5485 0.2751 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9744 -0.6887 0.9824 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9661 -0.9168 -0.4424 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2630 -0.7274 0.5020 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6515 -3.9988 0.3391 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8005 -2.7232 1.5536 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2478 -3.3676 0.7673 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6621 -2.9714 -1.6925 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6026 -1.9138 -2.6335 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0299 -3.5066 -2.1167 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0183 -3.4153 -0.4236 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9902 3.2624 1.7167 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 74 1 0 0 0 0 2 23 1 0 0 0 0 2 81 1 0 0 0 0 3 32 1 0 0 0 0 3 82 1 0 0 0 0 4 32 2 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 19 1 0 0 0 0 6 7 1 0 0 0 0 6 15 1 0 0 0 0 6 35 1 0 0 0 0 7 9 1 0 0 0 0 7 16 1 0 0 0 0 7 22 1 0 0 0 0 8 12 1 0 0 0 0 8 17 1 0 0 0 0 8 25 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 36 1 0 0 0 0 10 11 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 14 1 0 0 0 0 12 24 2 0 0 0 0 13 21 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 18 1 0 0 0 0 14 26 1 0 0 0 0 14 41 1 0 0 0 0 15 24 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 23 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 20 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 20 1 0 0 0 0 18 27 1 0 0 0 0 18 32 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 19 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 22 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 23 57 1 0 0 0 0 24 58 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 26 28 1 0 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 27 31 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 28 31 1 0 0 0 0 28 33 1 0 0 0 0 28 34 1 0 0 0 0 29 66 1 0 0 0 0 29 67 1 0 0 0 0 29 68 1 0 0 0 0 30 69 1 0 0 0 0 30 70 1 0 0 0 0 30 71 1 0 0 0 0 31 72 1 0 0 0 0 31 73 1 0 0 0 0 33 75 1 0 0 0 0 33 76 1 0 0 0 0 33 77 1 0 0 0 0 34 78 1 0 0 0 0 34 79 1 0 0 0 0 34 80 1 0 0 0 0 M END > 73659 > 0.8 > 1 2 > 17 1 -0.68 12 -0.28 14 0.14 15 0.14 18 0.06 2 -0.68 21 0.28 23 0.28 24 -0.29 3 -0.65 32 0.66 4 -0.57 58 0.15 74 0.4 8 0.14 81 0.4 82 0.5 > 3.6 > 14 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 3 13 29 30 hydrophobe 3 28 33 34 hydrophobe 3 3 4 32 anion 6 14 18 26 27 28 31 rings 6 5 6 7 9 10 11 rings 6 5 6 8 12 15 24 rings 6 7 9 13 16 21 23 rings 6 8 12 14 17 18 20 rings > 34 > 9 > 0 > 0 > 0 > 0 > 1 > 1 > 00011FBB00000001 > 154.9443 > 71.171 > 10595046 47 18411138077729749100 11135609 12 17314245526028738139 11545043 162 17632296778463949865 11796584 16 18060424573591389470 12107183 9 18122909720344743529 12107698 1 18059855121015420273 12166972 35 18341896324238742048 12236239 1 18341896281441835116 12596602 18 18202565090149527856 12788726 201 18198919015308731800 13224815 77 17385438813110389153 13583140 156 16845571994007193401 1361 2 18334856130396980418 13782708 43 17418091044064089519 14118638 360 18412261774524201070 14347332 77 18343017831000318879 14840074 17 17313107449187997631 14856354 85 18202287991907729805 14955137 171 18060416940981226392 15082195 135 17460889633613574596 15183329 4 18186240623995435958 15361156 5 18041010505058414484 15788980 27 17894912910181137892 15799311 1 18338246980848075470 17349148 13 18201443583819921521 17844677 252 17917429856077422520 17857418 61 18408038528570481615 18393751 57 16261478720185078001 19958102 18 18259977201810839519 21033648 29 15339121204227943345 21130935 74 18341610392014425450 21236236 1 18410293614466872675 21267235 1 18261394490486174907 21424621 283 13191437424354705655 21859007 373 13613427804771635171 22393880 68 17822560616935795468 22950370 63 18409729543273708084 23522609 53 18192180172671397788 23559900 14 18337101384701248141 23569914 152 17249446662406863759 23569943 247 18045780092528274954 24771293 8 18261391191904390700 3004659 81 18187081733569511578 34797466 226 17418379138049561488 350125 39 18410574003038241145 3633792 109 18113888382563813013 397830 11 16844711166528873850 4015057 19 17967821586480661376 4073 2 18114186375431226322 497634 4 18409728465637850165 5104073 3 18343861113089212496 5109719 28 17843113977537888760 6086070 43 18131626772794075065 7495541 125 17988921214543550440 > 676.23 16.09 2.88 1.63 5.63 0.94 -0.05 6.34 2.77 -1.74 -0.08 -0.25 -0.28 -1.83 > 1438.949 > 372.2 > 2 5 10 $$$$