9552815 -OEChem-04192411203D 43 45 0 0 0 0 0 0 0999 V2000 4.1826 0.4793 0.5143 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0585 -1.8141 -0.4058 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2833 -0.7567 -1.4595 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2414 -1.5366 1.1130 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5065 0.3829 0.0477 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2069 0.1060 0.3092 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0792 0.8426 0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8372 0.5979 0.3465 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6011 -0.2393 0.7151 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9362 1.8021 -0.5329 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9802 -0.3615 0.8854 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3153 1.6797 -0.3627 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8749 -0.1516 0.1532 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2875 -0.3276 -0.2415 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8045 -1.1637 0.0344 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2033 1.1754 -0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8268 -0.2418 -0.4939 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3587 0.9713 -0.1714 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1220 -0.8340 -0.2831 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4712 -0.5024 0.4911 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9762 -1.4392 -0.6821 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9106 0.7067 0.4259 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5209 1.5052 -0.3491 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4803 0.5003 -0.4749 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3484 -1.5199 -0.4447 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2828 0.6261 0.6632 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0016 -0.4873 0.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0422 -1.0016 1.1462 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5449 2.6510 -1.0876 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3805 -1.2060 1.4398 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9775 2.4311 -0.7842 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5345 -2.2064 0.1769 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4948 1.9881 0.0895 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7106 1.8510 -0.7421 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4782 -2.2510 -1.2037 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3754 1.5893 0.7627 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8019 2.5447 -0.4911 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5037 0.7706 -0.7210 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9081 -2.3870 -0.7829 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7923 1.4314 1.1842 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7024 1.2047 -0.5138 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0701 -0.5497 0.4124 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9133 -1.4070 -0.6283 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 17 1 0 0 0 0 2 19 1 0 0 0 0 2 43 1 0 0 0 0 3 17 2 0 0 0 0 4 20 2 0 0 0 0 5 6 1 0 0 0 0 5 20 1 0 0 0 0 5 41 1 0 0 0 0 6 18 2 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 7 18 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 10 12 2 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 13 20 1 0 0 0 0 14 17 1 0 0 0 0 14 21 2 0 0 0 0 14 22 1 0 0 0 0 15 19 1 0 0 0 0 15 32 1 0 0 0 0 16 23 2 0 0 0 0 16 33 1 0 0 0 0 18 34 1 0 0 0 0 19 24 2 0 0 0 0 21 25 1 0 0 0 0 21 35 1 0 0 0 0 22 26 2 0 0 0 0 22 36 1 0 0 0 0 23 24 1 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 25 27 2 0 0 0 0 25 39 1 0 0 0 0 26 27 1 0 0 0 0 26 40 1 0 0 0 0 27 42 1 0 0 0 0 M END > 9552815 > 0.8 > 1 97 77 99 9 82 110 112 75 107 48 115 52 109 106 80 98 113 44 39 83 37 42 95 89 19 111 72 53 114 93 31 100 84 71 7 67 103 49 51 101 94 11 78 70 28 64 57 38 27 41 105 63 30 96 55 43 65 14 66 92 69 36 56 61 50 91 85 58 21 87 8 102 17 81 20 88 35 25 10 54 59 73 5 23 29 34 32 76 2 46 104 90 16 22 108 40 6 47 33 3 86 68 60 15 79 18 62 12 4 74 13 24 45 26 > 43 1 -0.23 10 -0.15 11 -0.15 12 -0.15 13 0.09 14 0.09 15 -0.15 16 -0.15 17 0.63 18 0.3 19 0.08 2 -0.53 20 0.54 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.06 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.37 42 0.15 43 0.45 5 -0.37 6 -0.51 7 0.09 8 0.08 9 -0.15 > 7 > 8 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 acceptor 6 13 15 16 19 23 24 rings 6 14 21 22 25 26 27 rings 6 7 8 9 10 11 12 rings > 27 > 0 > 0 > 1 > 0 > 0 > 1 > 6 > 0091C3AF00000001 > 86.3227 > 40.602 > 10 15 11743840257081868997 10050765 1 17899140691293066760 10299344 5 17530964674810215073 10369192 42 10881396548180296209 106641 1 13686293578373188814 10674148 151 17967248706562702664 11135609 127 18115030827096831668 11315181 36 18131635586984377193 11638347 137 14261357929914516412 12082328 90 18130787815916310901 12089408 11 17748545935297824404 12539745 222 17488749965434116264 12592606 108 18409165528400603303 12643181 29 18113620110037495515 13885169 127 18411982429925440537 14118638 360 15936680472039983412 14123256 10 16877942732888553504 14150022 121 11023839357548982899 14251764 18 14620795994120520520 14251764 46 15791731897463709417 14294032 229 16951401010093616717 15065858 18 18343297063502804456 15131766 46 16699182075451868896 15183329 4 18040151817053653833 15301273 46 18342735213356592264 15510794 2 18342457045087987267 15690457 1 18202281415785499606 15849732 13 18343582949358265508 16087824 20 17969217851218049149 16120349 18 17846492665068979064 1754911 235 11169911701938238563 18335252 114 14779268626944744310 18681886 176 18411131468176247953 19841028 212 18263079921268245730 21095123 145 13407086903368544729 21267235 1 18334296474598637273 21315763 28 18413388756984686185 21360443 120 16950279590459707691 21792934 111 18411693297465451856 21792961 116 16226040063844925844 22224240 67 12535626068292738236 232437 2 18412263934586919206 249057 3 15502382239886409098 2835820 82 15937516063145399394 28498 318 18410573968203755604 3004659 81 18186517726795867585 335352 9 18040998461743282290 33684 2 18113898255913008265 4017518 198 18272370871632079807 4073 2 17458631185042484201 4325135 7 16660362571438110606 5283156 175 16877659042204603504 59521270 166 17894909594624621791 59682541 35 17275100639730956522 6126387 218 18130788941213313505 6691757 9 15410897401026262655 67123 10 18342737425211904440 > 522.21 33.8 1.57 0.87 9.89 0 -0.02 10.07 -2.99 0.89 -0.18 -0.51 0.11 1.02 > 1139.416 > 279.9 > 2 5 10 $$$$