72677216 -OEChem-05082409573D 73 77 0 1 0 0 0 0 0999 V2000 5.1246 -0.0103 -1.3162 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9627 0.5641 -1.6927 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3051 3.9397 -0.2321 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1050 -6.2766 0.9098 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9799 1.7435 -0.5920 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8623 1.1518 -0.8917 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8745 -1.8221 -0.0234 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2951 3.2455 0.6777 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0661 0.2452 -0.8266 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0760 -0.1881 -1.9252 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8457 0.6736 0.4473 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7734 1.4447 -1.3915 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9018 -0.8758 -0.4746 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1874 0.8375 -2.1509 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9833 1.6573 0.1673 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2604 -0.6459 -0.3477 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9871 0.6539 -0.4813 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6838 -2.2544 -0.1387 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8579 1.3181 0.5415 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2414 0.9772 -0.7809 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9385 -2.8189 0.1166 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9334 0.6615 -1.6804 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9019 0.0790 1.4428 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3086 1.7675 0.3608 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1341 3.0403 -0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3638 -0.0947 1.8408 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1373 0.5359 0.6969 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4506 -3.0854 -0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1140 -4.1638 0.4651 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2909 -4.4321 0.3451 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9746 -4.9630 0.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6065 4.5183 1.2884 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0015 4.6039 2.6842 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1140 4.7328 1.3261 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4286 -6.7604 1.1282 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5583 -1.1307 -1.6500 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5557 -0.3817 -2.8717 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1645 1.1072 1.1903 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2825 -0.2169 0.9201 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1362 1.2082 -2.4012 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1609 2.3434 -1.4981 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8994 0.4443 -2.8838 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7926 1.7730 -2.5613 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4958 1.8266 1.1121 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5990 2.6287 -0.1609 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5596 0.7686 0.4431 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3534 2.1602 1.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8674 -1.9376 0.1263 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2044 1.6866 -1.9553 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4973 0.1719 -2.5582 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5470 -0.8177 0.9202 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2698 0.2054 2.3282 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5459 2.1653 -0.6309 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5381 2.5579 1.0875 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5631 0.4467 2.7734 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6292 -1.1444 1.9963 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1783 -0.1472 -0.1592 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1623 0.7912 0.9806 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4535 -2.6984 -0.1549 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1239 -4.5126 0.6419 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1718 -5.0620 0.4424 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9600 2.5008 0.8312 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7140 0.0104 -2.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1654 5.3125 0.6741 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2180 5.5727 3.1461 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9134 4.4828 2.6483 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3979 3.8179 3.3367 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3601 5.7105 1.7531 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5377 4.6872 0.3168 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6113 3.9632 1.9271 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3463 -7.8228 1.3806 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9025 -6.2661 1.9831 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0373 -6.6954 0.2198 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 63 1 0 0 0 0 2 20 2 0 0 0 0 3 25 2 0 0 0 0 4 31 1 0 0 0 0 4 35 1 0 0 0 0 5 12 1 0 0 0 0 5 17 1 0 0 0 0 5 25 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 6 20 1 0 0 0 0 7 16 1 0 0 0 0 7 21 1 0 0 0 0 7 48 1 0 0 0 0 8 25 1 0 0 0 0 8 32 1 0 0 0 0 8 62 1 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 9 13 1 0 0 0 0 10 14 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 15 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 16 2 0 0 0 0 13 18 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 17 1 0 0 0 0 17 22 1 0 0 0 0 17 46 1 0 0 0 0 18 21 2 0 0 0 0 18 28 1 0 0 0 0 19 20 1 0 0 0 0 19 23 1 0 0 0 0 19 24 1 0 0 0 0 19 47 1 0 0 0 0 21 29 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 26 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 24 27 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 26 27 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 28 30 2 0 0 0 0 28 59 1 0 0 0 0 29 31 2 0 0 0 0 29 60 1 0 0 0 0 30 31 1 0 0 0 0 30 61 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 64 1 0 0 0 0 33 65 1 0 0 0 0 33 66 1 0 0 0 0 33 67 1 0 0 0 0 34 68 1 0 0 0 0 34 69 1 0 0 0 0 34 70 1 0 0 0 0 35 71 1 0 0 0 0 35 72 1 0 0 0 0 35 73 1 0 0 0 0 M END > 72677216 > 1 > 1 36 27 82 70 77 22 62 8 6 74 33 55 49 48 51 59 39 78 76 50 56 21 12 68 18 57 42 40 79 23 69 34 10 45 47 71 9 2 53 67 16 63 66 60 20 54 81 13 80 35 75 58 31 32 61 41 43 4 3 17 24 37 19 28 25 44 72 38 52 14 15 11 73 64 30 65 26 5 7 46 29 > 32 1 -0.68 12 0.3 13 -0.18 14 0.3 15 0.3 16 -0.33 17 0.48 19 0.06 2 -0.57 20 0.57 21 -0.15 22 0.28 25 0.69 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 0.08 32 0.3 35 0.28 4 -0.36 48 0.27 5 -0.66 59 0.15 6 -0.66 60 0.15 61 0.15 62 0.37 63 0.4 7 0.03 8 -0.73 9 0.18 > 9.6 > 14 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 cation 1 7 donor 1 8 donor 3 32 33 34 hydrophobe 5 19 23 24 26 27 rings 5 7 13 16 18 21 rings 6 18 21 28 29 30 31 rings 6 5 9 12 13 16 17 rings 6 6 9 10 11 14 15 rings > 35 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 0454F76000000001 > 87.3287 > 71.223 > 10074138 170 17763450021713372153 10165383 225 18188505648050622508 10258939 38 16588872253087155324 10794284 68 17120048381891968862 10985338 8 17240490203879674044 11014199 57 17400645921979303778 11115154 58 16826382011320474293 11578080 2 18124323963255886896 13140716 1 18339354270756453188 13540713 4 17769393943604478956 13583140 156 18338517422739767781 13692114 37 18190745426203489963 13726171 33 17615133617537675308 13955234 65 18411136905446381065 140371 6 16897080540076251399 14705955 166 16972495519125447976 14790565 3 18117578411673259287 15775530 1 17908715273698938692 15878777 1 16192488599588103252 16096371 109 18340753897735555721 16114785 44 17909547594884001667 17980427 26 18270099284370623421 19319366 153 18343578577635536665 21033648 29 18265904746416562161 21120745 212 17404030223575859710 21796203 349 17978814323816447203 22223350 30 18263639744685051812 23559900 14 18041288660637731317 23845131 108 18267019651338346369 2747138 104 17688300193310699282 3178227 256 18409174294413023676 3886686 26 17976787056819254440 4015057 19 17903618702449813197 4408954 87 17838074941554868611 4561138 5 18200035028765277665 4616759 239 16465833371276535386 5309563 4 17687184188918360903 653340 110 17906737260110783563 6679774 75 18040712598101663594 6695519 79 18267605652987868665 6697151 62 17906995306695191613 6703917 75 18118711969718365620 7288768 16 18126557062212370069 79837 15 17906724053160461193 86090 222 17460056014995479699 9658208 31 18194979662593229364 9777508 108 17978516656279455432 9896288 288 16682872568268188403 > 676.88 11.81 8.83 1.79 22.61 12.14 0.03 -11.31 3.82 -15.6 6.54 0.05 -1.32 1.7 > 1450.176 > 374.6 > 2 5 10 $$$$