60159189 -OEChem-04232406043D 55 58 0 0 0 0 0 0 0999 V2000 4.4091 2.6197 -0.2401 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.9572 0.6324 1.5420 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8445 1.7954 0.1986 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9779 1.4708 -0.0983 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9361 0.0841 -0.0689 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2623 0.8553 -0.3967 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0174 2.9608 -0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3016 0.6256 -0.5031 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4374 2.7055 0.4785 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1070 0.2923 -0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2104 2.0712 -0.2449 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3618 1.2652 -0.1256 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1658 1.1004 0.4273 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3063 0.2513 -0.1187 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7517 1.5531 -0.2125 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3684 0.0123 -0.1341 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2017 -0.8687 -0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3858 -0.1189 -1.0792 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4749 -0.9509 -0.8205 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4400 -0.6888 1.0699 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5467 -1.6520 0.3833 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5292 -1.5209 1.3284 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4707 -0.7241 0.4867 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8041 -2.1015 -0.5913 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5531 -1.0748 -1.8466 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7038 -2.5472 0.6837 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3422 -1.8125 0.5302 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6755 -3.1898 -0.5478 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9446 -3.0453 0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0493 3.2121 -1.1018 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3816 3.8346 0.4967 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9336 -0.2548 -0.3366 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2717 0.8029 -1.5869 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0188 3.5957 0.2204 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4333 2.6217 1.5731 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0701 -0.0535 1.0347 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4976 -0.5313 -0.6166 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5322 3.0674 0.0858 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2959 2.0446 -1.3379 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2946 1.3312 -1.2956 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7583 1.9425 -0.2783 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3263 0.4292 -2.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6930 -0.6398 1.8493 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5705 -2.0602 2.2711 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8105 0.2148 0.9161 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8220 -2.2377 -1.0377 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6440 -2.1113 -2.1874 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5128 -0.7394 -1.4402 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3451 -0.4617 -2.7305 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6392 -1.9785 0.6928 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7727 -3.3503 -0.0572 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6050 -3.0223 1.6660 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3289 -1.7015 0.9704 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3666 -4.1497 -0.9513 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6228 -3.8929 0.0473 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 15 1 0 0 0 0 2 13 2 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 5 12 2 0 0 0 0 5 14 1 0 0 0 0 6 13 1 0 0 0 0 6 16 1 0 0 0 0 6 40 1 0 0 0 0 7 9 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 10 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 13 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 41 1 0 0 0 0 16 18 2 0 0 0 0 16 20 1 0 0 0 0 17 23 2 0 0 0 0 17 24 1 0 0 0 0 18 19 1 0 0 0 0 18 42 1 0 0 0 0 19 21 2 0 0 0 0 19 25 1 0 0 0 0 20 22 2 0 0 0 0 20 43 1 0 0 0 0 21 22 1 0 0 0 0 21 26 1 0 0 0 0 22 44 1 0 0 0 0 23 27 1 0 0 0 0 23 45 1 0 0 0 0 24 28 2 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 29 2 0 0 0 0 27 53 1 0 0 0 0 28 29 1 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 M END > 60159189 > 1 > 1 61 105 113 108 141 132 89 139 120 33 114 65 54 38 67 104 151 102 34 122 152 95 128 41 133 147 75 118 57 130 150 68 85 49 110 126 62 107 35 36 48 93 106 30 76 97 56 116 127 71 47 52 103 40 140 134 19 43 84 146 91 148 115 10 88 145 143 142 63 42 100 46 69 109 28 74 27 86 121 82 78 18 64 124 3 119 123 55 29 101 94 37 138 5 16 81 2 13 98 135 90 7 92 144 17 31 70 112 60 53 149 15 73 51 96 39 25 99 59 14 58 11 83 129 153 12 154 50 26 136 155 79 45 24 6 111 22 87 72 77 131 4 137 125 117 32 80 44 66 9 8 21 20 23 > 39 1 -0.08 10 0.37 11 0.33 12 0.46 13 0.57 14 0.17 15 -0.11 16 0.12 17 0.05 18 -0.15 19 -0.14 2 -0.57 20 -0.15 21 -0.14 22 -0.15 23 -0.15 24 -0.15 25 0.14 26 0.14 27 -0.15 28 -0.15 29 -0.15 3 -0.81 4 -0.82 40 0.37 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.57 53 0.15 54 0.15 55 0.15 6 -0.55 7 0.27 8 0.27 9 0.37 > 7.2 > 8 1 2 acceptor 1 3 cation 1 6 donor 3 4 5 12 cation 5 1 5 12 14 15 rings 6 16 18 19 20 21 22 rings 6 17 23 24 27 28 29 rings 6 3 4 7 8 9 10 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0395F4D500000001 > 81.5832 > 40.597 > 10 15 11887956553517743469 10066227 112 9007059054302961743 10066227 49 18408885144250731231 10280341 67 10954035826935671806 10740516 88 18115039618573308795 11386260 185 16805610308536853060 11409948 8 18342726418497856170 11410812 94 16515958160923990924 117089 54 18269000795667886190 125118 31 9871753485762150926 12539765 74 11386360426668368328 13248334 5 18050568735580745977 13627175 4 17988647376525049686 13668630 136 18186517717904940649 13782708 43 18408042892384277044 13811026 1 18408881836999091957 14178184 131 18201716301591295327 14251757 52 9799693684016003142 14359421 15 17822006484693301667 14617042 71 8286210470233754151 14919807 6 17749657508043179117 14931854 50 17458344126265462339 150020 25 17967527987328030967 15152005 304 18338531814637749115 15198563 99 16877931712488322405 15347591 1 18410858741938136392 15510794 2 18187359952116960589 15510800 12 18260275148150368610 15519825 34 15841542016464963823 16126227 98 9079111168379637161 16993427 108 18060698381629685401 16994733 274 10591755467954630358 1754908 1 15267341829428918167 1768 124 18059575750878880518 1768 4 9079115588217275519 18335252 98 18409449219913020880 18603816 31 17632003239873918167 19841028 212 18408885148339795346 20028762 73 18342740664087166438 20165401 70 18341894129637002310 2026 5 18409166571793482411 20771845 140 16558758930945523956 20982279 24 18187945953466412963 21095123 293 11815889085646012442 21130935 74 18199749134208442762 21197605 99 18271244933666201334 212700 22 18409161100073705994 21307412 95 17748832938477538483 21585482 111 9871745793718791242 21585483 132 17824535284855911586 21682296 61 18409736123253451664 21987483 16 17487042612828249859 22149856 69 16271381732951428734 23389318 12 18187655708835772972 23522609 53 18054824833718006241 23559900 14 18115868689037425025 23569943 247 18337956671171227379 23576562 1 14201979993740810623 25025965 108 18130210606998995767 25269216 80 13623825972572514057 2851757 41 18410018719059046666 33532 11 18411138047501408615 3383291 50 18410573985215690626 3627633 1 18265052436174985812 3711267 37 8646492959401890015 3918712 181 8935003659141129294 406291 66 18412826859076621782 4403749 210 10663815283456715709 4461854 278 17703789211474620374 44880568 143 17385438808562871540 474113 269 18343858910140306533 504579 68 14345797136908420572 54039377 194 18341614785765495182 5470011 282 17967537908243607764 5718773 13 18410575067757652784 58083652 198 16415181387382521425 5937810 71 8142074364738394483 6081469 158 18187079555693928469 6328613 192 8070024471608346943 6691757 9 15482092917343815829 9555976 147 17345486881051965249 9689198 14 10592042470448762060 9953998 17 12823297923430187221 9962374 69 18412255169333790414 > 574.86 31.32 3.53 1.06 17.4 0.33 -0.05 32.45 -1.86 -5.24 0.04 2.2 0.31 0.66 > 1223.371 > 322.1 > 2 5 10 $$$$