63062 -OEChem-04182419213D 58 60 0 0 0 0 0 0 0999 V2000 4.4477 0.8969 -0.7594 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6350 4.1493 0.5062 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5724 -0.5760 0.5262 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0398 -0.0937 -0.1921 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5294 -1.3784 -0.2251 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3843 0.1627 -0.3391 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6768 -2.6144 -0.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0026 1.0418 -0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9742 -1.6848 -0.0748 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9286 0.3662 -1.6073 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2053 0.2059 0.7875 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1235 -3.2129 0.8167 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1060 0.6543 -0.6209 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2820 1.4550 1.2732 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5589 1.6147 -1.1215 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2943 0.6127 -1.7485 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5710 0.4526 0.6462 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7663 -1.7375 -1.2039 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4814 -1.9081 1.1892 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6465 0.0103 -0.4423 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3079 0.3145 0.2111 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1767 2.5110 1.4472 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4535 2.6708 -0.9475 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1238 -2.0260 -1.0629 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8388 -2.1966 1.3302 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7624 3.1189 0.3368 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6599 -2.2554 0.2042 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8524 -0.8826 -0.1112 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7689 0.3291 1.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1575 -2.3845 -1.1431 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2587 -3.3802 -1.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3032 0.3345 -2.4962 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7957 0.0582 1.7840 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9285 -3.5604 1.4721 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5088 -4.0761 0.5842 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4835 -2.4969 1.3765 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8310 0.9879 2.1436 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3244 1.2728 -2.1251 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7146 0.7700 -2.7376 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1683 0.5083 1.5509 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3589 -1.5619 -2.1956 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8523 -1.8630 2.0738 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0540 0.9260 -0.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4776 -0.6864 -1.2738 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9024 -0.6267 0.6064 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3997 1.0450 1.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4135 2.8553 2.4502 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9031 3.1357 -1.8208 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7632 -2.0718 -1.9396 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2565 -2.3746 2.3168 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7169 -2.4797 0.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7106 -1.5805 -0.9440 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3499 0.0158 -0.4946 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5278 -1.3757 0.5969 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5833 -0.0328 2.2978 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0249 1.3474 1.3431 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8933 0.3599 2.3137 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9426 4.4484 -0.3667 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 21 1 0 0 0 0 2 26 1 0 0 0 0 2 58 1 0 0 0 0 3 20 1 0 0 0 0 3 28 1 0 0 0 0 3 29 1 0 0 0 0 4 5 2 3 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 14 2 0 0 0 0 8 15 1 0 0 0 0 9 18 2 0 0 0 0 9 19 1 0 0 0 0 10 16 1 0 0 0 0 10 32 1 0 0 0 0 11 17 2 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 22 1 0 0 0 0 14 37 1 0 0 0 0 15 23 2 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 18 24 1 0 0 0 0 18 41 1 0 0 0 0 19 25 2 0 0 0 0 19 42 1 0 0 0 0 20 21 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 26 2 0 0 0 0 22 47 1 0 0 0 0 23 26 1 0 0 0 0 23 48 1 0 0 0 0 24 27 2 0 0 0 0 24 49 1 0 0 0 0 25 27 1 0 0 0 0 25 50 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 M END > 63062 > 1 > 3 1 5 4 2 > 42 1 -0.36 10 -0.15 11 -0.15 13 0.08 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.53 20 0.27 21 0.28 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.08 27 -0.15 28 0.27 29 0.27 3 -0.81 32 0.15 33 0.15 37 0.15 38 0.15 39 0.15 4 -0.06 40 0.15 41 0.15 42 0.15 47 0.15 48 0.15 49 0.15 5 -0.17 50 0.15 51 0.15 58 0.45 6 0.03 7 0.14 8 0.03 9 0.03 > 8 > 7 1 1 acceptor 1 12 hydrophobe 1 2 donor 1 3 cation 6 6 10 11 13 16 17 rings 6 8 14 15 22 23 26 rings 6 9 18 19 24 25 27 rings > 29 > 0 > 0 > 0 > 1 > 0 > 1 > 2 > 0000F65600000003 > 104.7644 > 35.52 > 10 15 13614249204550891150 10165383 225 18267868285637888201 10319926 262 18413101776076089312 104564 63 18411144649879005439 1100329 8 17905049145217889563 11135609 201 17842568336413745297 11315181 36 18113617915403769236 11545043 162 18272646857845430720 12107698 1 18200591518311969864 12236239 1 17822572810521905198 12788726 201 18194139601423554269 13140716 1 18193000318071751095 13149001 5 17550695230972829015 13540713 4 17986692384315438431 14068700 675 18266734856510067965 14400156 188 17827928644175134147 15021287 119 17385732383147834348 15183329 4 17675921002741468250 15439362 3 17835801893930691013 16752209 62 18337103562154468415 17492 54 10158872157586116259 20642791 105 18409172116944109197 21236236 1 18410012134714938869 21756936 100 17560808658883613993 23198884 109 12685077190677677862 23559900 14 18120649390952718328 249057 25 17968385636494317724 283562 15 18410012165539651059 3383291 50 18335138747856403178 350125 39 18411139130107662331 397830 11 18130217260066243752 4409770 3 18342171177272031423 469060 322 18262818357970116857 484985 159 16588316020188278681 5104073 3 18338796720083396874 5171179 24 17773585217510307009 5265222 85 18269562788286316214 559249 180 18408601444923904054 5969126 39 18201711899533815445 6009941 240 18342738465190141024 7226269 152 18337673147742931711 9896288 288 18409173194822502579 > 580.09 17.66 3.69 1.45 48.08 1.58 0 -3.51 3.46 -8.6 0.7 -0.14 0.16 -0.46 > 1241.025 > 324 > 2 5 10 $$$$