68561813 -OEChem-03292407593D 53 56 0 0 0 0 0 0 0999 V2000 -7.3642 3.9021 1.7638 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.9172 1.6650 0.4526 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2742 -4.1031 1.2107 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2130 -0.4680 -0.8814 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2246 1.5873 0.8186 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7078 -3.5117 -0.4905 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5071 2.1659 -1.3915 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1926 -1.3759 -1.1519 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3047 -1.3334 -1.4789 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2785 -0.5298 -1.1554 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1134 -0.9284 -0.1093 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3119 -2.2933 -0.1426 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9160 -1.3056 -2.0817 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4910 -2.0425 0.5204 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5826 0.5469 -1.9959 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3107 -0.2189 0.1109 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6277 0.8605 -0.7216 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1486 -0.6639 -1.4949 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7757 1.2355 -1.7586 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6447 -3.3193 0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2654 0.6164 -0.9266 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8621 1.5980 -0.5005 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5824 0.6896 -0.5571 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4273 2.2828 1.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2516 1.7712 0.0697 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1522 -5.1673 1.5931 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2971 2.8382 2.5741 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6091 1.3336 1.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7122 2.9832 0.4405 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5576 -5.8947 2.7801 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6790 3.8362 1.0468 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9206 3.2436 1.1164 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1130 -2.3140 -2.4614 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6069 -0.7292 -2.9601 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8780 -2.5914 1.3689 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9280 0.8564 -2.8030 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9694 -0.5329 0.9157 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0238 2.0779 -2.4008 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4971 1.3671 -0.8100 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5784 3.1385 0.4942 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1295 -4.7519 1.8618 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2701 -5.8596 0.7525 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4372 3.5135 2.6393 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1960 3.3861 2.8726 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1199 2.0334 3.2961 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6997 0.9605 0.0101 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5469 1.8276 1.3076 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4760 0.4563 1.6782 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6767 3.2642 0.2928 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4293 -6.2979 2.5300 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4163 -5.2081 3.6214 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2045 -6.7165 3.0994 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4678 4.8335 1.4117 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 25 1 0 0 0 0 2 32 1 0 0 0 0 3 20 1 0 0 0 0 3 26 1 0 0 0 0 4 9 1 0 0 0 0 4 23 1 0 0 0 0 5 22 1 0 0 0 0 5 24 1 0 0 0 0 6 20 2 0 0 0 0 7 22 2 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 18 2 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 14 1 0 0 0 0 11 16 1 0 0 0 0 12 14 2 0 0 0 0 12 20 1 0 0 0 0 13 18 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 15 19 2 0 0 0 0 15 36 1 0 0 0 0 16 17 2 0 0 0 0 16 37 1 0 0 0 0 17 19 1 0 0 0 0 17 22 1 0 0 0 0 18 21 1 0 0 0 0 19 38 1 0 0 0 0 21 23 2 0 0 0 0 21 39 1 0 0 0 0 23 25 1 0 0 0 0 24 27 1 0 0 0 0 24 28 1 0 0 0 0 24 40 1 0 0 0 0 25 29 2 0 0 0 0 26 30 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 29 31 1 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 31 32 2 0 0 0 0 31 53 1 0 0 0 0 M END > 68561813 > 1 > 1 59 12 2 52 51 47 32 48 26 56 60 42 38 13 37 46 35 21 50 11 39 18 36 61 45 44 66 68 22 25 29 40 53 30 24 34 63 4 14 58 43 57 23 17 62 8 33 49 27 55 6 19 67 7 15 5 54 20 28 65 31 3 64 10 9 41 16 > 35 1 -0.12 10 -0.15 12 -0.24 13 0.44 14 -0.15 15 -0.15 16 -0.15 17 0.09 18 0.11 19 -0.15 2 -0.08 20 0.81 21 -0.15 22 0.63 23 0.14 24 0.28 25 0.04 26 0.28 29 -0.15 3 -0.43 31 -0.15 32 0.16 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.02 49 0.15 5 -0.43 53 0.15 6 -0.57 7 -0.57 8 0.05 9 -0.41 > 9 > 9 1 6 acceptor 1 7 acceptor 1 8 cation 1 9 acceptor 3 24 27 28 hydrophobe 5 2 25 29 31 32 rings 5 4 9 18 21 23 rings 5 8 10 11 12 14 rings 6 10 11 15 16 17 19 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 04162B9500000001 > 51.6165 > 45.766 > 10074138 170 18263359359743765858 11135609 201 18344143692305287825 11720765 8 17127349181865368166 12633257 1 16805619078464444557 12788726 201 17976278033969163191 12988421 55 18334001783675053141 13533116 47 17464843181585769241 13726171 33 17703516498193711137 13782708 43 13045938010673181876 13955234 65 17901114023251045259 14251764 75 18129947759047202825 14400156 188 17538583015050258499 14565420 104 18338241436524980601 14705955 166 17832691745451273960 14739800 52 18129644383963262384 14849402 71 18120381955871118782 15142526 21 18410297986732900585 15347590 135 18337684083415099979 15510800 12 13190337946379941905 15950262 2 17561362893953096556 18603816 31 13696963307744046832 19319366 153 18266740186749098289 19438510 23 18272652324700624913 21033648 29 18336276681970672224 21424621 283 18342454855113712744 21756936 100 18271519887848075318 21796203 349 17462826698229623378 21987483 16 18119547449386641465 22899556 56 18267588085949661202 23522609 53 17532386447157992084 23559900 14 17266955234781419111 23845131 108 18260556593653287827 244849 19 18129121046773183750 24941158 1 17612061199416590227 2838139 119 17560226042454434748 376196 1 18130788914979293006 392239 28 18119259591233777707 4112364 45 18266736875108247761 44802255 64 16772951562197230700 5104073 3 18335135375762918410 57527293 21 15937274303156098239 636775 72 17986942150245545560 6376802 137 17905601460832572039 7288768 16 18410011039730536615 7808743 9 18131347497288733469 7970288 3 11169922683816985481 79837 15 18261115222136516131 86090 222 15868608488327363099 9555976 147 18119228792339725746 9658208 31 18337974336587798510 9849439 229 18341892944473863889 9981440 41 18201156663051988014 > 624.96 16.57 6.91 2.21 3.78 10.11 -0.59 -30.96 -9.45 -4.45 -7.11 1 0.8 -1.06 > 1336.118 > 351.8 > 2 5 10 $$$$