53316297 -OEChem-05052419443D 61 63 0 1 0 0 0 0 0999 V2000 -6.5559 0.3462 -0.3226 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.8736 2.3103 -0.9584 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.4103 1.5863 1.0388 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3531 -2.4943 -1.4301 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5435 -3.9475 0.3619 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5729 -2.0661 0.4389 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8234 -0.6763 1.8216 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4572 -0.6541 2.1269 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0150 -1.1554 1.1046 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5630 0.0219 0.2955 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7809 -2.3679 0.2355 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5331 -2.7855 -0.0697 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3464 -1.1190 1.4572 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8370 1.2246 1.1933 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9344 -2.3264 -0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2498 -4.0223 -0.8914 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5091 -1.0925 -0.6912 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3931 2.3827 0.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9961 -3.0470 -0.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3581 0.2865 3.1943 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6915 -0.5389 -0.1998 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8600 -0.5016 -1.7754 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7715 2.5153 0.2384 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5290 3.3218 -0.1578 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2246 0.6056 -0.7926 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4140 1.7013 2.6505 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3933 0.6429 -2.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5757 1.1965 -1.8767 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2860 3.5873 -0.4911 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0432 4.3937 -0.8873 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4218 4.5264 -1.0539 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4892 1.1975 -0.2682 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5268 -3.0521 -2.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7484 -1.4349 1.8725 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8493 0.3034 -0.4912 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4937 -0.2600 -0.2112 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5445 0.9517 1.9870 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9283 1.5608 1.7064 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5615 -2.6948 0.7691 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9913 -3.1168 -0.8072 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1791 -3.7518 -1.8618 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1521 -4.6062 -1.0975 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4343 -4.6934 -0.3609 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3630 -1.0897 2.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4594 0.1398 3.8041 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2083 0.1411 3.8709 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2083 -0.9988 0.6390 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9416 -0.9236 -2.1742 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4547 1.7890 0.6704 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4530 3.2278 -0.0366 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5778 1.9042 1.9738 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3412 1.8712 2.0923 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3724 2.4261 3.4695 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8884 1.1023 -3.2127 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9744 2.0880 -2.3528 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3593 3.6904 -0.6213 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3704 5.1247 -1.3261 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8222 5.3609 -1.6221 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3917 -2.9080 -1.3755 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3750 -4.1147 -2.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7085 -2.5278 -2.9721 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 32 1 0 0 0 0 3 32 1 0 0 0 0 4 19 1 0 0 0 0 4 33 1 0 0 0 0 5 19 2 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 15 1 0 0 0 0 7 9 1 0 0 0 0 7 13 2 0 0 0 0 8 13 1 0 0 0 0 8 20 1 0 0 0 0 8 44 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 34 1 0 0 0 0 10 14 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 12 2 0 0 0 0 11 19 1 0 0 0 0 12 16 1 0 0 0 0 14 18 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 17 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 18 23 2 0 0 0 0 18 24 1 0 0 0 0 20 26 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 25 1 0 0 0 0 21 47 1 0 0 0 0 22 27 2 0 0 0 0 22 48 1 0 0 0 0 23 29 1 0 0 0 0 23 49 1 0 0 0 0 24 30 2 0 0 0 0 24 50 1 0 0 0 0 25 28 2 0 0 0 0 25 32 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 27 28 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 29 31 2 0 0 0 0 29 56 1 0 0 0 0 30 31 1 0 0 0 0 30 57 1 0 0 0 0 31 58 1 0 0 0 0 33 59 1 0 0 0 0 33 60 1 0 0 0 0 33 61 1 0 0 0 0 M END > 53316297 > 1 > 25 125 1 155 151 56 117 105 101 115 60 135 27 160 127 142 136 55 157 17 13 134 159 99 89 22 116 9 84 67 106 93 85 130 149 114 49 86 144 78 31 90 104 153 8 48 23 103 163 36 166 171 162 169 111 118 24 87 165 39 20 32 158 98 120 77 30 15 66 102 74 167 6 16 150 44 121 50 54 75 3 140 170 51 59 29 139 107 100 95 168 35 126 143 69 154 7 64 57 96 76 129 137 138 28 65 122 161 62 109 80 97 5 72 2 147 12 94 152 119 156 26 108 148 34 91 113 21 4 47 10 18 145 38 124 112 92 123 42 164 53 58 110 132 88 79 81 11 41 71 128 52 14 146 133 141 70 61 83 19 46 40 43 45 131 63 82 68 37 73 33 > 41 1 -0.34 11 -0.12 12 -0.04 13 0.55 14 0.14 15 0.51 16 0.14 17 -0.14 18 -0.14 19 0.71 2 -0.34 20 0.37 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.14 27 -0.15 28 -0.15 29 -0.15 3 -0.34 30 -0.15 31 -0.15 32 1.16 33 0.28 4 -0.43 44 0.4 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 6 -0.52 7 -0.7 8 -0.82 9 0.38 > 10.4 > 6 1 5 acceptor 1 8 donor 4 6 7 8 13 cation 6 17 21 22 25 27 28 rings 6 18 23 24 29 30 31 rings 6 6 7 9 11 12 13 rings > 33 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 032D8AC900000019 > 85.8148 > 30.447 > 10483366 6 18411146810363658908 10673678 19 18411418432142157529 11445158 3 17981928286421781678 11578080 2 18336840778416753891 12788726 201 17132120108926576465 133893 2 18271821107406792866 13590594 115 17977383833043652376 13761468 95 17830480606019827836 14289585 56 17619365211688200729 14713325 29 17899976329100114467 15064981 113 17770523112140001460 15163728 17 18263644142309459332 15297060 5 18196096757907305280 15439362 3 18412262852893399260 18785283 64 18337382760371523607 19309040 13 18272089447946498325 21365058 113 18124884455970843030 244849 19 17895776052689659347 4394409 98 18198053875972793136 46194498 28 18337666425992162231 469060 322 11459524241299815825 5081480 168 18198899215160668748 57724786 102 18341894048412301813 6034566 193 18192160514516010313 > 630.62 11.55 5.98 2.29 6.71 0.86 1.08 -12.42 -4.22 -9.63 -2.32 1.18 -0.31 0.35 > 1337.086 > 353.6 > 2 5 10 $$$$