44825714 -OEChem-04182422153D 80 84 0 1 0 0 0 0 0999 V2000 8.0148 -1.3136 -0.8641 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5618 -2.3634 0.3466 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3935 2.4464 2.0723 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4213 -2.7533 1.7406 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6652 0.9784 -0.5499 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2700 1.2446 0.2870 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2109 -1.3558 -1.2954 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9584 -2.5274 -0.0201 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8740 2.0518 0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3997 2.1516 -0.2418 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3372 3.1602 -0.8384 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5190 -0.7767 -1.1406 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8691 1.3800 -1.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8143 -1.1103 -0.3948 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3513 -0.3842 -0.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1775 0.7147 -1.0808 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8573 -0.4911 1.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5479 1.0003 0.9561 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3868 -1.6000 -0.5974 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1793 -0.7355 0.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2758 1.9747 0.9383 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9854 2.1813 0.1859 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1385 -1.4580 -0.1833 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0965 -0.3495 1.7379 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0037 2.9910 1.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0147 -1.7945 0.5713 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9412 -1.9406 -1.0748 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9727 -0.6861 2.4924 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6811 3.2197 0.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9317 -1.4085 1.9091 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7734 -2.8803 -0.0576 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8577 -1.5772 -1.8745 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4384 -3.0932 -0.6402 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8993 -3.7106 -0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5219 -3.4565 0.1596 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6062 -2.1535 -1.6571 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6404 2.3058 0.4953 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4997 4.3453 -0.4734 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7730 -2.9437 0.5807 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5817 2.5175 -0.1428 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2777 4.5570 -1.1118 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7631 3.6431 -0.9462 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2284 2.3443 1.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7624 2.4775 0.5713 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9207 1.4774 -0.9408 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4929 3.1213 -1.9094 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3307 4.1610 -0.4241 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6442 -1.0691 -2.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5793 1.8032 -2.2318 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5282 0.5254 -1.4392 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4062 2.1302 -0.6781 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6585 -0.7126 -0.9734 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9736 -2.1931 -0.3271 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2191 0.9521 -1.5403 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9245 1.2691 -1.6644 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1433 -0.9899 1.6673 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8510 -0.6454 1.4391 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3213 1.5374 0.3943 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5414 1.4073 1.9722 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5501 1.2051 -0.0519 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1968 2.7127 -0.7489 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2451 -0.7202 -2.0883 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2026 -1.7561 -1.2276 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9064 0.1947 2.2168 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8171 2.4914 1.9810 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4392 3.9649 1.2827 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9114 -0.3890 3.5354 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0963 -1.6315 2.5575 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5639 -3.2108 0.6014 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9745 -0.8447 -2.6691 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1043 -2.7630 -0.9990 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4089 -3.8469 -1.3707 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7823 -4.7264 -0.0084 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4027 -4.1865 0.9561 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2310 -1.8603 -2.2850 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7706 1.4232 1.1161 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3037 5.0633 -0.6115 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3919 1.8053 -0.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1365 5.4331 -1.7379 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7148 3.8076 -1.4431 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 19 2 0 0 0 0 3 21 2 0 0 0 0 4 39 2 0 0 0 0 5 9 1 0 0 0 0 5 13 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 6 18 1 0 0 0 0 6 21 1 0 0 0 0 7 19 1 0 0 0 0 7 27 1 0 0 0 0 7 62 1 0 0 0 0 8 26 1 0 0 0 0 8 39 1 0 0 0 0 8 71 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 43 1 0 0 0 0 10 11 1 0 0 0 0 10 44 1 0 0 0 0 10 45 1 0 0 0 0 11 46 1 0 0 0 0 11 47 1 0 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 12 19 1 0 0 0 0 12 48 1 0 0 0 0 13 49 1 0 0 0 0 13 50 1 0 0 0 0 13 51 1 0 0 0 0 14 17 1 0 0 0 0 14 52 1 0 0 0 0 14 53 1 0 0 0 0 15 20 1 0 0 0 0 16 54 1 0 0 0 0 16 55 1 0 0 0 0 17 18 1 0 0 0 0 17 56 1 0 0 0 0 17 57 1 0 0 0 0 18 58 1 0 0 0 0 18 59 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 21 22 1 0 0 0 0 22 25 1 0 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 23 26 1 0 0 0 0 23 63 1 0 0 0 0 24 28 2 0 0 0 0 24 64 1 0 0 0 0 25 29 1 0 0 0 0 25 65 1 0 0 0 0 25 66 1 0 0 0 0 26 30 2 0 0 0 0 27 31 2 0 0 0 0 27 32 1 0 0 0 0 28 30 1 0 0 0 0 28 67 1 0 0 0 0 29 37 2 0 0 0 0 29 38 1 0 0 0 0 30 68 1 0 0 0 0 31 35 1 0 0 0 0 31 69 1 0 0 0 0 32 36 2 0 0 0 0 32 70 1 0 0 0 0 33 34 1 0 0 0 0 33 35 2 0 0 0 0 33 36 1 0 0 0 0 34 39 1 0 0 0 0 34 72 1 0 0 0 0 34 73 1 0 0 0 0 35 74 1 0 0 0 0 36 75 1 0 0 0 0 37 40 1 0 0 0 0 37 76 1 0 0 0 0 38 41 2 0 0 0 0 38 77 1 0 0 0 0 40 42 2 0 0 0 0 40 78 1 0 0 0 0 41 42 1 0 0 0 0 41 79 1 0 0 0 0 42 80 1 0 0 0 0 M END > 44825714 > 1.8 > 1 193 14 17 96 90 157 151 145 141 128 167 152 24 158 93 109 162 13 133 44 19 79 46 153 107 81 69 25 127 134 163 183 73 124 74 185 47 173 78 171 187 57 126 61 113 168 51 106 76 98 56 132 53 94 111 42 123 66 70 58 146 37 67 190 43 86 122 139 144 175 15 166 11 164 114 181 82 104 155 60 84 131 48 172 135 10 99 31 165 194 54 115 75 32 147 184 142 30 118 80 3 191 49 8 7 97 68 160 21 129 143 64 138 23 119 150 9 156 34 35 154 39 45 41 20 77 85 174 130 55 125 63 149 140 121 117 179 52 176 50 16 83 137 148 177 161 103 105 36 100 65 120 108 189 6 71 170 92 186 112 27 59 72 87 180 159 89 5 28 12 188 62 2 101 95 29 4 88 33 110 18 192 102 169 22 182 26 178 136 40 116 91 38 > 60 1 -0.57 10 -0.2 11 -0.2 12 0.06 13 0.3 15 0.54 16 0.3 18 0.3 19 0.57 2 -0.57 20 0.09 21 0.57 22 0.06 23 -0.15 24 -0.15 25 0.14 26 0.12 27 0.12 28 -0.15 29 -0.14 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.14 34 0.2 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 0.57 4 -0.57 40 -0.15 41 -0.15 42 -0.15 43 0.1 44 0.1 45 0.1 46 0.1 47 0.1 5 -0.51 6 -0.66 62 0.37 63 0.15 64 0.15 67 0.15 68 0.15 69 0.15 7 -0.55 70 0.15 71 0.37 74 0.15 75 0.15 76 0.15 77 0.15 78 0.15 79 0.15 8 -0.55 80 0.15 9 0.05 > 15.8 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 donor 1 8 donor 6 20 23 24 26 28 30 rings 6 27 31 32 33 35 36 rings 6 29 37 38 40 41 42 rings 6 6 12 14 16 17 18 rings > 42 > 0 > 1 > 0 > 0 > 0 > 1 > 4 > 02ABFC7200000001 > 119.826 > 50.748 > 10677394 325 18042415788588801060 10842051 180 18334285449417445791 10939801 23 18339923817964465212 11017883 126 17823422771760614069 11399510 152 15792550995156689942 11973864 220 18189064251893305532 12373685 5 9799106562604643102 12677640 9 18050565441825587855 13111901 25 18412267237664800113 14394314 77 18339365167542657269 1454969 45 18410292480163132832 14840074 17 18339075991098241345 14849402 71 18336546114376075799 15001296 14 18261667194918166580 15276724 80 18410853235815111740 15406563 185 17988654046588621684 15538507 32 18410293649011662592 15773879 134 17169267031903503394 15968369 153 18058433452359328416 16112460 7 18411699915186784192 16628084 112 18261384521223411724 17899979 19 18407759248775830677 21133410 62 17822281345868261964 21133410 90 13695875852569311110 3918712 181 18410852135839481045 550186 72 18266735784239639501 5911458 16 18411982468316148766 9961470 85 18055056921059627449 > 820.94 24.85 5.97 1.63 13.74 3.13 0.5 3.64 0.31 -0.85 -0.82 0.46 -0.22 -3.45 > 1752.904 > 451.6 > 2 5 10 $$$$