54703016 -OEChem-04252411543D 70 72 0 1 0 0 0 0 0999 V2000 0.2156 -2.3510 0.9428 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5069 1.3916 3.2742 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2251 3.7697 1.7064 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1869 1.9145 -1.3766 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6991 2.0133 1.0088 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9404 -1.6164 -0.6089 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2794 -1.2654 1.2348 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1711 -4.3223 2.0605 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6033 -0.0974 0.7890 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7320 0.2399 1.5264 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9315 1.0243 -0.2457 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0911 2.1917 -0.1319 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5457 1.5587 2.3327 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5624 -1.4723 0.1114 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1093 2.6450 1.3419 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8121 0.4489 0.4847 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4595 1.5628 -0.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2106 3.3493 -1.0818 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3433 1.5021 -0.0518 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8040 1.9936 3.0839 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8846 -2.1376 0.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1013 -1.3967 -1.2597 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9522 -0.2378 0.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2815 1.3110 -1.2309 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9057 -3.2660 0.7939 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5507 -3.4073 1.3496 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7263 1.0739 -0.7961 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9293 0.0397 -0.6714 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9947 -4.2367 1.0364 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6269 0.8837 -1.9814 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0919 -0.6098 -0.8454 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3091 -0.2443 -2.2265 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0232 -0.2842 -1.9038 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2007 -0.4363 -3.4082 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1855 -0.9292 -2.0825 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1550 -0.6029 -3.1707 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3845 -0.1390 1.5616 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9507 -0.5440 2.2557 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8759 0.6977 -1.2827 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1572 3.8434 -0.8389 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2627 3.0073 -2.1214 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5730 4.1142 -1.0268 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6247 2.2587 2.4100 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6011 2.8705 3.7101 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1444 1.2006 3.7588 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0127 -0.8220 -1.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5884 -1.0874 -2.0534 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4120 -2.4117 -1.5497 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5937 2.2157 3.7830 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2110 2.2182 -1.8436 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9408 0.4807 -1.8563 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0880 1.9386 -0.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7814 0.2178 -0.1138 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7102 -2.1975 -0.4985 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7951 0.8075 -1.4094 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7068 -5.2278 0.6715 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9285 -3.9601 0.5400 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2005 -4.3147 2.1088 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5687 -1.4104 1.8755 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7196 1.7237 -2.6655 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3758 -1.4200 -0.1784 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2192 -1.0847 -1.5433 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7549 0.5242 -2.5793 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2357 0.4494 -4.0504 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8461 -1.2793 -4.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2193 -0.6561 -3.0743 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4672 -1.7399 -1.4147 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3095 -1.4798 -3.8068 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1187 -0.3180 -2.7376 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8085 0.2205 -3.8031 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 26 1 0 0 0 0 2 13 1 0 0 0 0 2 49 1 0 0 0 0 3 15 2 0 0 0 0 4 17 2 0 0 0 0 5 19 2 0 0 0 0 6 21 1 0 0 0 0 6 54 1 0 0 0 0 7 23 1 0 0 0 0 7 59 1 0 0 0 0 8 26 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 37 1 0 0 0 0 10 13 1 0 0 0 0 10 16 1 0 0 0 0 10 38 1 0 0 0 0 11 12 1 0 0 0 0 11 19 1 0 0 0 0 11 39 1 0 0 0 0 12 15 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 13 15 1 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 14 22 1 0 0 0 0 16 17 1 0 0 0 0 16 23 2 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 24 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 25 2 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 28 1 0 0 0 0 24 27 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 26 1 0 0 0 0 25 29 1 0 0 0 0 27 30 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 28 31 2 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 30 32 2 0 0 0 0 30 60 1 0 0 0 0 31 33 1 0 0 0 0 31 61 1 0 0 0 0 32 34 1 0 0 0 0 32 62 1 0 0 0 0 33 35 2 0 0 0 0 33 63 1 0 0 0 0 34 64 1 0 0 0 0 34 65 1 0 0 0 0 34 66 1 0 0 0 0 35 36 1 0 0 0 0 35 67 1 0 0 0 0 36 68 1 0 0 0 0 36 69 1 0 0 0 0 36 70 1 0 0 0 0 M END > 54703016 > 1 > 4 10 40 13 32 36 25 22 29 30 21 24 38 16 26 9 19 34 33 20 39 23 37 27 35 18 31 28 6 15 12 17 5 14 3 11 8 2 7 1 > 41 1 -0.43 10 0.14 11 0.06 12 0.12 13 0.34 14 0.42 15 0.45 16 -0.12 17 0.49 19 0.45 2 -0.68 21 -0.06 23 0.08 24 0.06 25 -0.12 26 0.71 27 0.14 28 -0.15 29 0.14 3 -0.57 30 -0.29 31 -0.15 32 -0.29 33 -0.15 34 0.14 35 -0.29 36 0.14 4 -0.57 49 0.4 5 -0.57 54 0.45 55 0.15 59 0.45 6 -0.53 60 0.15 61 0.15 62 0.15 63 0.15 67 0.15 7 -0.53 8 -0.57 > 8 > 12 1 2 acceptor 1 2 donor 1 3 acceptor 1 34 hydrophobe 1 36 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 1 8 acceptor 5 1 14 21 25 26 rings 8 9 10 11 12 13 15 16 17 rings > 36 > 5 > 1 > 4 > 0 > 0 > 1 > 99 > 0342B3A800000004 > 103.6365 > 60.9 > 10930396 42 17904437988725489192 11135609 201 13334729158865399750 11578080 2 18056202620196700721 12788726 201 18270402672739508392 13911987 19 18041279868322393741 14114211 68 18115015317452947911 14931854 50 18338509755684710679 15324884 4 17981880049501396002 17492 54 18040715831457532892 19958102 18 18263938639991444134 20771845 171 17387391477432485959 20775438 99 17765684182486353829 22440779 20 16012440314997128242 23419403 2 17916305120344074544 23559900 14 18343305890531386648 23576562 1 17531538696772725260 244849 19 17914886771708102099 255183 451 17761791953805408774 437795 70 18271798051695495687 44802255 64 17241063045306196958 469060 322 16891719338533477930 484985 159 17915486976620020106 484989 97 18189336930644611007 563151 40 17913785915851177097 57527295 17 17988364741348369391 58260988 647 17275381027611267775 70251023 43 17769092689607258686 70634741 139 18191607422366413476 > 693.91 12.96 4.37 3.12 10.51 2.82 0.28 3.89 21.2 -2.91 -3.18 0.38 -0.42 1.86 > 1482.141 > 382.1 > 2 5 10 $$$$