45906736 -OEChem-04242422223D 43 45 0 0 0 0 0 0 0999 V2000 4.3559 -1.9122 -0.0749 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.4340 -0.0140 0.9116 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3110 2.3814 0.0576 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9851 0.4639 0.1722 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1172 0.6540 0.0223 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1501 -1.5593 -0.9624 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3169 0.3310 0.4989 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0843 0.1078 0.7734 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5205 1.3096 0.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1369 1.4213 0.2078 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7966 -0.9750 -0.2128 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4680 0.3819 -0.1384 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8806 -0.8708 0.9271 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2642 -0.9824 1.0646 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1447 0.4496 0.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4444 -0.4720 0.0678 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0444 -0.5864 0.2235 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1220 -1.4093 -0.3752 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5047 1.3360 -0.2299 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0789 -1.0108 0.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1287 -0.4446 -0.4632 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8264 0.9107 -0.3917 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4986 -0.5988 -0.2048 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7752 2.5022 -1.2857 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5167 -1.4137 -1.4076 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7079 2.3631 -0.1274 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2790 -1.7373 1.1849 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6887 -1.9208 1.4111 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5257 1.4695 0.3361 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6433 -1.5976 0.2153 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3656 -2.4658 -0.4318 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2797 2.3974 -0.1753 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5452 -1.1684 -0.8252 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1061 -1.9495 0.6856 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1614 -0.7595 -0.5891 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6227 1.6466 -0.4620 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4062 3.3927 -1.3511 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3717 1.6297 -1.5696 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9313 2.6197 -1.9728 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6644 -2.4192 -1.2006 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1518 -2.0306 -0.7671 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5823 -1.7713 -2.4379 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8398 -0.3713 -1.3532 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 16 1 0 0 0 0 2 8 1 0 0 0 0 2 20 1 0 0 0 0 3 9 1 0 0 0 0 3 24 1 0 0 0 0 4 23 2 0 0 0 0 5 12 1 0 0 0 0 5 16 2 0 0 0 0 6 23 1 0 0 0 0 6 25 1 0 0 0 0 6 40 1 0 0 0 0 7 10 2 0 0 0 0 7 13 1 0 0 0 0 7 15 1 0 0 0 0 8 9 2 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 10 26 1 0 0 0 0 11 12 1 0 0 0 0 11 18 2 0 0 0 0 12 19 2 0 0 0 0 13 14 2 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 17 2 0 0 0 0 15 29 1 0 0 0 0 16 17 1 0 0 0 0 17 30 1 0 0 0 0 18 21 1 0 0 0 0 18 31 1 0 0 0 0 19 22 1 0 0 0 0 19 32 1 0 0 0 0 20 23 1 0 0 0 0 20 33 1 0 0 0 0 20 34 1 0 0 0 0 21 22 2 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 24 37 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 M END > 45906736 > 0.8 > 1 130 106 114 61 27 80 110 23 113 65 30 97 3 108 107 79 82 10 75 25 99 134 54 119 94 52 33 36 41 45 129 125 66 131 44 105 117 67 19 78 76 135 37 87 48 47 20 2 126 104 62 51 46 64 120 12 56 98 43 17 115 90 18 11 123 16 68 128 28 116 58 50 127 40 21 59 121 91 132 32 96 4 88 81 49 71 118 7 101 69 57 39 13 38 109 6 92 22 29 42 85 77 9 5 83 34 60 31 102 24 124 55 35 14 103 26 136 133 86 53 15 100 112 111 89 72 95 70 122 74 93 8 63 84 73 > 35 1 -0.08 10 -0.15 11 0.04 12 0.23 13 -0.15 14 -0.15 15 -0.18 16 0.33 17 -0.11 18 -0.15 19 -0.15 2 -0.36 20 0.34 21 -0.15 22 -0.15 23 0.57 24 0.28 25 0.3 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.36 30 0.15 31 0.15 32 0.15 35 0.15 36 0.15 4 -0.57 40 0.37 5 -0.57 6 -0.73 7 0.03 8 0.08 9 0.08 > 7 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 5 1 5 11 12 16 rings 6 11 12 18 19 21 22 rings 6 7 8 9 10 13 14 rings > 25 > 0 > 0 > 1 > 0 > 0 > 1 > 2 > 02BC7B3000000001 > 76.7026 > 40.68 > 10299344 5 17917996078790667699 10595046 47 18339082592932181352 106641 1 16343699950522506610 10883706 142 13262394454460387307 11181472 205 13768199451149009822 11315181 36 17022913357974625001 11524674 6 15769774671832242807 11719270 70 18341048524640825266 12082328 90 17489309646389871393 12516196 113 18060139834671772552 12616971 3 14692562234799383088 13533116 47 17313377886636977738 13540713 5 17679848324952368729 13668630 136 17489875916643026686 13914758 101 15213012739322928636 14118638 360 17822570516972491298 14123256 10 18334577944779012930 14251764 18 18272093798821747354 14251764 46 18260550031058855826 15142383 8 11746937586428794894 15183329 4 18187365407089352354 15461852 350 18412267229095620812 155225 1 13984649345207151967 15537594 2 14476961147229202436 15690457 1 17632574967722471151 15706992 2 12757149031633686775 1577012 14 17749384811140948153 20105231 36 13254804550878572164 20554085 129 16226319408982342000 21095086 128 17274829047758791974 21150785 3 18410291419348174730 21236236 1 18335423422635794817 21315763 28 18410294680019454834 220451 1 13326854405786196484 23035841 295 11959730460544131232 23522609 53 17986423094019041584 23559900 14 18263082274282115233 23576562 1 17386847404245362239 246663 6 15913611687492205847 249057 3 16877947174164513855 3009799 131 16660362593007756237 34797466 226 18060148643828966516 3545911 37 18409173199607605696 3633792 109 17894347774432131077 4073 2 17749403598330143178 4325135 7 18411983568054396190 563151 97 17459181894581769513 5969126 39 18411132529212758309 6081469 158 17167858648129863534 9953998 17 11023828392944926719 > 490.77 26.13 1.97 0.97 1.47 0.68 -0.11 -6.79 -9.29 -1.25 -0.47 -1.36 -0.08 -0.45 > 1039.941 > 275.8 > 2 5 10 $$$$