70749371 -OEChem-05052411463D 50 53 0 0 0 0 0 0 0999 V2000 0.7394 -1.6212 -0.3698 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1850 0.6558 2.1690 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9747 1.2833 -2.1775 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0659 -1.5060 -0.5820 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1222 1.7693 0.1471 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6437 0.4430 0.9737 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1949 1.8672 -0.8563 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5708 -1.3885 -0.7724 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8006 -0.6999 -0.1746 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2487 -0.7951 -0.3282 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6506 0.8126 -0.2121 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4160 1.2491 0.5744 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2023 0.3980 0.3001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9346 0.9348 0.7405 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7880 0.2803 0.5282 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8042 -1.0329 -0.1799 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1251 -2.7862 -1.2868 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5557 0.9078 1.0159 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3472 2.4566 0.5346 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4672 1.5478 0.1743 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3516 2.0390 -1.2084 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6841 -0.4430 0.6874 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5169 -0.1772 -0.4082 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2489 1.0457 -1.2169 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9146 -1.5829 1.4617 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5693 -1.0387 -0.7289 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9650 -2.4453 1.1436 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7898 -2.1736 0.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6319 -2.4480 -0.4997 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6289 -1.3270 -1.8665 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6973 -1.0040 -0.7264 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9388 -1.0288 0.8634 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5643 1.1476 -1.2536 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5433 1.2922 0.2046 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2099 2.2990 0.3314 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6374 1.2060 1.6487 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9431 1.8916 1.2558 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6334 -3.5209 -0.6552 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6565 -2.6628 -2.2352 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1250 -3.1683 -1.5103 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3499 2.6252 1.6166 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4188 3.4217 0.0238 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4653 1.8547 -1.9127 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2007 1.4289 -1.5157 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6419 3.0926 -1.2658 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0504 0.2517 1.7720 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2802 -1.8076 2.3153 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2225 -0.8450 -1.5747 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1409 -3.3306 1.7481 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6059 -2.8481 -0.1916 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 18 2 0 0 0 0 3 24 2 0 0 0 0 4 10 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 5 21 1 0 0 0 0 6 20 1 0 0 0 0 6 22 1 0 0 0 0 6 46 1 0 0 0 0 7 20 2 0 0 0 0 7 24 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 13 2 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 13 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 37 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 19 20 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 23 1 0 0 0 0 22 25 2 0 0 0 0 23 24 1 0 0 0 0 23 26 2 0 0 0 0 25 27 1 0 0 0 0 25 47 1 0 0 0 0 26 28 1 0 0 0 0 26 48 1 0 0 0 0 27 28 2 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 M END > 70749371 > 0.8 > 4 131 149 13 130 64 158 33 117 43 104 179 175 18 120 108 57 172 113 129 121 15 162 109 155 14 87 24 96 142 55 28 27 9 148 37 170 137 163 102 165 44 133 39 98 153 107 42 100 140 118 144 114 167 21 20 119 7 178 84 181 177 92 150 78 10 146 70 74 94 89 53 136 106 143 111 134 60 16 123 166 19 125 103 161 32 110 31 77 147 112 169 156 76 95 124 122 38 164 160 180 52 61 135 88 115 159 138 72 101 83 62 105 23 145 17 116 47 75 26 97 176 54 25 168 63 132 128 73 81 127 80 93 58 151 56 86 50 51 65 157 85 66 99 35 48 3 69 91 71 152 34 141 139 154 59 46 49 30 174 82 1 2 171 5 68 67 90 40 8 6 79 45 36 22 29 41 173 126 12 11 > 32 1 -0.57 10 -0.03 12 0.14 13 -0.14 14 -0.15 15 0.03 16 0.62 17 0.3 18 0.62 19 0.36 2 -0.57 20 0.44 21 0.3 22 0.1 23 0.09 24 0.69 25 -0.15 26 -0.15 27 -0.15 28 -0.15 3 -0.57 37 0.15 4 -0.47 46 0.4 47 0.15 48 0.15 49 0.15 5 -0.66 50 0.15 6 -0.55 7 -0.66 8 0.14 > 4.8 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 6 donor 1 7 donor 6 22 23 25 26 27 28 rings 6 4 10 13 14 15 16 rings 6 6 7 20 22 23 24 rings 6 8 9 10 11 12 13 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 40 > 04378CBB00000004 > 79.025 > 45.753 > 10 15 18339913927372039080 10554248 39 14273453661684799666 10591671 39 18336840766423025612 11089746 13 15574718015072711892 11135609 12 18261968418032899473 11963148 33 18411975893096745974 12422481 6 13541637340456195908 12633257 1 15626220247629294093 13103583 49 16128661881503859299 13402501 40 18412547647553152491 13544653 18 18202568362750966505 13690498 29 17895472626868236703 13782708 43 18342461401007836150 14849402 71 14619931843139238170 14931854 50 17749374989189201523 14950920 106 16271365335362762363 15064986 266 18269845220455508701 15142383 8 10087646979522854938 15183329 4 17603298263066847635 15537594 2 17417807357184171350 19489759 90 17530684311839748003 20511986 3 16660907924857779377 21033650 10 17458340802351677921 21307412 95 18116706508608717807 21365058 27 16056604287545021196 21421861 104 11455623015795009492 21521721 280 17774722086531040816 21623969 137 18131355215339631110 22149856 69 18201452392628937377 22393880 68 17894903044936872409 23559900 14 18409439310864670305 23569917 315 18201727207373200366 2838139 119 11458422461923648859 314194 84 17632572738792323158 329604 57 18408610283291229620 3737641 26 17202780193262094678 4073 2 18339364071750509824 4280585 95 17894908546578917301 46194498 28 18042686277065125925 484989 97 18342184358611714806 4938544 92 15841563925013993675 504843 32 13190633757973428456 5104073 3 18129662994045747194 5283173 99 18113334185073583212 6431902 208 18272090495828535151 6669772 16 17839181062841906912 7226269 152 8142087559157457262 9862886 166 18114183072580289523 > 538.69 16.43 2.67 1.4 6.76 0.52 0.03 6.28 2.34 -1.42 0.38 -1.3 -0.14 2.4 > 1174.866 > 290.3 > 2 5 10 $$$$