54664511 -OEChem-04192400273D 64 67 0 1 0 0 0 0 0999 V2000 -2.1972 2.7910 3.0933 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7578 -0.0319 -2.2492 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9630 2.4258 1.2461 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9013 -2.7326 2.1207 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7507 0.5708 -0.2629 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2593 -0.9959 0.7122 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9771 2.6211 -1.0736 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6277 0.6280 1.1874 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7515 1.8826 1.4224 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4365 0.8985 -0.7869 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0816 2.1396 0.0491 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8739 -0.6462 1.5947 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4508 -0.3008 -0.4894 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8097 0.1318 -1.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6018 3.0815 1.8431 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0810 -0.1370 -0.2834 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 2.4005 0.1603 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2948 0.0964 -1.1843 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1436 -1.6065 0.1483 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4079 -0.6875 -1.3457 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0568 -2.0936 1.0789 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6978 -1.2940 -1.6542 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4433 -2.1555 -0.4305 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1423 -2.4870 0.1116 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2647 -1.7968 -1.0318 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3820 2.9174 -1.2386 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0147 -3.5915 0.4222 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2232 1.6596 -1.4192 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3416 -3.4700 0.5268 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7073 1.9614 -1.5718 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0677 -2.1794 0.3339 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5783 0.6695 1.7191 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0427 1.6806 2.2340 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4867 1.1147 -1.8597 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5375 3.0219 -0.4227 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5088 -0.5776 2.6266 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5546 -1.5060 1.5633 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3956 3.2875 1.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9797 3.9759 1.9515 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1861 0.5407 0.5666 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1188 0.7787 -2.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1128 0.5213 -0.5880 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1341 -1.7044 1.2391 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2925 -2.1815 -0.2362 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5748 -0.1716 -2.2849 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0642 -1.6177 -2.4879 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7409 -1.3349 -1.9806 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2567 -2.0294 0.2941 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3713 -3.2191 -0.6757 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4054 2.5839 -1.9122 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0162 -2.0464 -1.7754 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7297 3.5648 3.3443 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7281 3.4819 -0.3656 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4728 3.5649 -2.1172 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5463 -4.5521 0.6157 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0827 0.9954 -0.5585 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8774 1.1085 -2.3017 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9346 -4.3485 0.7652 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8891 2.5938 -2.4464 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0937 2.4774 -0.6872 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2719 1.0324 -1.6985 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4571 -2.1079 -0.6862 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9243 -2.1504 1.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4708 -1.2921 0.5605 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 52 1 0 0 0 0 2 14 2 0 0 0 0 3 17 2 0 0 0 0 4 21 2 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 14 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 21 1 0 0 0 0 7 17 1 0 0 0 0 7 26 1 0 0 0 0 7 50 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 32 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 34 1 0 0 0 0 11 17 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 20 2 0 0 0 0 14 16 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 40 1 0 0 0 0 18 22 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 23 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 25 1 0 0 0 0 20 45 1 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 25 2 0 0 0 0 24 27 1 0 0 0 0 25 51 1 0 0 0 0 26 28 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 29 2 0 0 0 0 27 55 1 0 0 0 0 28 30 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 29 31 1 0 0 0 0 29 58 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 31 62 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 M END > 54664511 > 1 > 1 19 13 9 22 21 23 17 18 3 20 15 11 16 14 8 12 5 7 10 4 6 2 > 30 1 -0.68 10 0.44 11 0.06 12 0.3 13 -0.03 14 0.57 15 0.28 16 0.06 17 0.57 2 -0.57 20 -0.15 21 0.62 24 0.01 25 -0.15 26 0.3 27 -0.15 29 -0.29 3 -0.57 31 0.14 4 -0.57 45 0.15 5 -0.66 50 0.37 51 0.15 52 0.4 55 0.15 58 0.15 6 -0.47 7 -0.73 8 0.3 > 9.8 > 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 30 hydrophobe 1 31 hydrophobe 1 4 acceptor 1 7 donor 5 16 18 19 22 23 rings 6 6 13 20 21 24 25 rings 8 5 6 8 9 10 11 12 13 rings > 31 > 4 > 0 > 1 > 0 > 0 > 1 > 2 > 03421D3F00000001 > 80.5208 > 55.827 > 107951 10 17024310945350293600 11045515 52 17971749974059436254 11135609 187 18335140951153156372 11421498 54 18059305360927514513 11513181 2 17984723125295076094 11578080 2 17532110348541241053 12293681 25 17604726597828973891 12597179 24 17969220225421586602 12788726 201 17917439704806495561 133893 2 18261126140243822568 13540713 5 18270132196863280584 13911987 19 18044956798341042148 14068700 675 18270102518760772947 14784336 7 18271529788254542776 1813 80 18130220441787885535 18365409 1 17411608105382021313 19026451 147 18410288078217442846 19319366 153 18125154089653828495 20600515 1 17618740753914114257 20691752 17 18116174207013926124 21344244 246 18334011735436336350 23419403 2 17751105615795018235 23559900 14 18266440067366984027 25147074 1 18199761266668601841 266924 1 18343311340201411017 3298306 158 18189338046997991358 3383291 50 18269562801076181166 3504750 166 17181638586674820282 44802255 64 17317625514914412508 469060 322 17901095327289950754 484989 97 18046359792595284318 5265222 85 17610915860503804180 57527295 17 18342738559573712181 59755656 215 18336545044179886261 6669772 16 17983283018238873496 7471813 234 18341045220676383183 > 599.55 10.43 4.52 2.05 4.31 0.44 0.73 4.48 -5.74 -5.41 1.58 0.85 -1.1 -3.26 > 1275.43 > 332 > 2 5 10 $$$$