24011657 -OEChem-04202400053D 80 85 0 1 0 0 0 0 0999 V2000 3.9148 -1.4470 0.2701 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6883 0.0413 0.3420 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6770 -1.6876 -0.3983 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1913 0.2723 -1.4797 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7568 -1.5325 0.5060 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9461 -2.4613 -1.0135 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4590 -1.8767 1.2481 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1239 0.8402 0.6805 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1416 -0.3263 -0.1848 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8926 1.0002 0.1143 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7342 -0.4145 0.4665 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8505 0.8361 0.2049 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5750 0.7423 0.8770 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0345 1.0052 -0.9510 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9593 2.2145 -0.1466 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6184 2.1183 0.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1472 -0.4019 -1.7227 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9911 -1.6960 0.0402 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4043 0.3448 -2.1916 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2093 -0.6105 0.5313 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4311 1.0915 1.5567 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3514 -1.8310 0.7479 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4559 1.9150 0.3399 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5004 0.8561 2.4185 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2978 0.2889 -0.5682 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9475 1.6834 0.5525 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4626 -0.7361 0.0564 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4038 0.4095 -0.1524 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3618 1.0469 0.0368 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4971 -1.0198 -0.7556 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5064 0.4575 0.3956 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4537 -0.6326 -0.6512 C 0 0 2 0 0 0 0 0 0 0 0 0 8.7064 -0.9906 0.1779 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3905 -1.6391 0.0141 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.5102 -0.9245 0.7727 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.1935 1.0206 -0.7840 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.2203 0.0885 -0.1260 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.8399 1.9549 -1.8032 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8951 -0.4964 1.5501 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6745 0.8803 -0.8799 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2998 2.0376 -1.2188 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7562 2.3291 -1.2187 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4639 3.1409 0.1568 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7840 2.1696 1.6596 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0309 3.0037 0.3128 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 0.0754 -2.1687 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1748 -1.4378 -2.0797 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5972 -2.5805 0.2686 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8259 -1.6965 -1.0445 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0695 -0.2963 -2.7789 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0901 1.1320 -2.8906 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1074 0.2707 1.8136 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9741 2.0304 1.7122 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6210 1.0581 2.2919 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1919 -1.9762 1.8230 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8495 -2.7391 0.3871 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2817 2.0539 -0.7358 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1765 2.8596 0.8217 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8560 -1.4858 1.2393 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2013 1.8610 2.7348 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4717 0.6517 2.8840 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2135 0.1510 2.8550 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1837 1.6365 1.6229 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5202 2.5361 0.1668 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8291 -1.7291 -0.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4592 0.6253 -1.2286 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2251 2.1105 0.2014 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8267 -1.7346 -1.2084 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3118 1.0212 0.8520 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8000 -1.1906 -1.3333 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8460 -2.2957 0.7025 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1028 -0.4147 1.6546 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7078 1.6489 -0.0261 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8151 -0.4370 -0.8824 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2138 -2.9472 -1.4296 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3115 1.3849 -2.6113 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5949 2.5962 -1.3388 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0814 2.5929 -2.2699 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9805 -2.5112 1.8086 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6029 1.3346 1.3361 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 59 1 0 0 0 0 2 28 1 0 0 0 0 2 32 1 0 0 0 0 3 30 1 0 0 0 0 3 33 1 0 0 0 0 4 32 1 0 0 0 0 4 36 1 0 0 0 0 5 33 2 0 0 0 0 6 34 1 0 0 0 0 6 75 1 0 0 0 0 7 35 1 0 0 0 0 7 79 1 0 0 0 0 8 37 1 0 0 0 0 8 80 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 17 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 10 21 1 0 0 0 0 11 12 1 0 0 0 0 11 18 1 0 0 0 0 11 39 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 12 40 1 0 0 0 0 13 20 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 14 19 1 0 0 0 0 14 25 1 0 0 0 0 14 41 1 0 0 0 0 15 16 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 19 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 22 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 22 1 0 0 0 0 20 27 2 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 23 26 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 25 29 1 0 0 0 0 25 30 2 0 0 0 0 26 28 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 27 28 1 0 0 0 0 27 65 1 0 0 0 0 28 66 1 0 0 0 0 29 31 2 0 0 0 0 29 67 1 0 0 0 0 30 68 1 0 0 0 0 31 33 1 0 0 0 0 31 69 1 0 0 0 0 32 34 1 0 0 0 0 32 70 1 0 0 0 0 34 35 1 0 0 0 0 34 71 1 0 0 0 0 35 37 1 0 0 0 0 35 72 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 36 73 1 0 0 0 0 37 74 1 0 0 0 0 38 76 1 0 0 0 0 38 77 1 0 0 0 0 38 78 1 0 0 0 0 M END > 24011657 > 1 > 1 49 44 46 35 47 41 32 50 6 38 20 17 26 40 22 30 39 12 43 42 37 7 25 36 11 52 16 45 28 21 18 29 3 51 24 34 31 14 8 48 4 15 33 19 23 5 13 27 10 9 2 > 33 1 -0.68 13 0.14 14 0.14 2 -0.56 20 -0.28 22 0.14 25 -0.14 27 -0.29 28 0.42 29 -0.15 3 -0.23 30 -0.07 31 -0.14 32 0.56 33 0.71 34 0.28 35 0.28 36 0.28 37 0.28 4 -0.56 5 -0.57 59 0.4 6 -0.68 65 0.15 67 0.15 68 0.15 69 0.15 7 -0.68 75 0.4 79 0.4 8 -0.68 80 0.4 9 0.28 > 6.2 > 17 1 1 acceptor 1 1 donor 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 5 9 10 14 17 19 rings 6 11 12 13 18 20 22 rings 6 13 20 23 26 27 28 rings 6 3 25 29 30 31 33 rings 6 4 32 34 35 36 37 rings 6 9 10 11 12 15 16 rings > 38 > 11 > 1 > 0 > 0 > 0 > 1 > 1 > 016E638900000001 > 131.6585 > 86.533 > 10 15 9799691493450852053 10299344 5 14692573225868483037 106641 1 12175616287561488508 10883706 142 16515407357338405417 11135926 11 18201438061172851079 11408170 108 17489032544766360158 11828532 37 18262810686588657770 12013929 94 10663805404509403333 12082328 90 17821728347649386311 12202916 173 18273496771580568126 12643181 29 17847057805471441895 12741549 16 17203605970298958848 13008946 282 16128363943970589984 13811026 1 18341615901787137294 13914758 101 17603585214438070780 14118638 360 17203336558993500014 14294032 229 17751072523115214141 15131766 46 16301507424662379052 15183329 4 18341892992203547245 15439362 3 17973166424785081276 15461852 350 17676209073853989781 15510794 2 18272088323292417215 1577012 14 16515675624969089869 15840311 113 17822013142957746004 18603816 31 16558738054095610701 18608769 82 18410856585858038319 19841028 212 18041837299707843050 20105231 36 18261117431063250059 21130935 74 17702673138552721958 21267235 1 18412829096400966976 21781051 124 18114752632467417243 21792961 116 18410291403191568529 22149856 69 15984558728058177058 22224240 67 12319738068296398292 23559900 14 18269270330176552344 23569917 315 18410864235617902866 24893992 56 18113339738745833243 249057 3 17846497062524243702 3092352 35 16660083309102625067 335352 9 18408046217569360654 335507 130 16988847185681197297 3633792 109 18187645765590804570 4093350 32 14490462072076731976 4169191 19 12540687116326073501 4353968 344 18337670798617250132 439807 62 18343866606257444464 45266715 3 18041564642367510754 474113 269 18115020798374406650 484989 97 18338240487036898299 5219985 9 16415479350421780425 5283156 175 18413392021027462142 58083652 198 16558745745944317745 58902169 19 17458912638180816343 6081469 158 18335700521230572596 6086070 43 14779560014236774244 6126387 218 16128658522992577249 6691757 9 13768217073590184153 9663363 56 16702017565266880385 9962374 69 16988550347237392341 > 735.07 29.91 2.1 1.43 12.98 0.08 -0.14 7.06 -3.76 1.02 0.06 0.41 -0.3 1.05 > 1588.086 > 398 > 2 5 10 $$$$