4196030 -OEChem-05062400363D 50 53 0 0 0 0 0 0 0999 V2000 2.5824 -0.3331 1.5454 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5609 1.7035 0.3129 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4653 2.6353 -0.4270 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6503 2.8591 -0.1692 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0261 -0.2850 1.6215 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8699 0.6868 0.8688 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6399 -0.9700 0.4319 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1605 1.5898 0.1517 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4952 0.5766 0.8195 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5993 1.5945 0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8723 -1.4372 2.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7033 0.4447 -0.1283 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3199 0.4058 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8068 2.6293 -0.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9221 -2.3285 0.4937 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9166 -0.2361 -0.7144 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4814 -0.7744 -0.1714 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3054 2.7838 -0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3167 1.6833 -0.2037 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4913 -2.9641 -0.6098 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4857 -0.8718 -1.8178 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5351 3.7689 -0.9378 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7730 -2.2359 -1.7655 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7537 -1.3848 -1.3959 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9590 -1.3397 1.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5036 -2.5603 -1.4377 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7087 -2.5152 0.9690 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9810 -3.1254 -0.2554 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3758 -0.7724 2.5419 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4024 0.7429 1.7097 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0561 -0.2252 1.2900 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5633 -2.1355 2.6396 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3222 -2.0209 1.4062 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1889 -1.0925 2.9372 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8249 -0.5621 0.0239 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7085 -2.9065 1.3882 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7242 0.8301 -0.7692 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8167 3.7532 -0.0197 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3945 1.7810 -0.2972 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7156 -4.0260 -0.5690 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7103 -0.3038 -2.7158 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3875 3.4013 -1.5175 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8828 4.3334 -1.6114 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9028 4.4464 -0.1614 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2174 -2.7304 -2.6242 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3889 -0.9577 -2.3271 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7557 -0.8771 1.9740 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7156 -3.0356 -2.3909 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0806 -2.9555 1.8896 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5648 -4.0406 -0.2881 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 11 1 0 0 0 0 2 6 2 0 0 0 0 2 14 1 0 0 0 0 3 8 1 0 0 0 0 3 14 2 0 0 0 0 4 18 1 0 0 0 0 4 19 2 0 0 0 0 5 7 1 0 0 0 0 5 29 1 0 0 0 0 5 30 1 0 0 0 0 6 9 1 0 0 0 0 7 15 2 0 0 0 0 7 16 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 31 1 0 0 0 0 10 13 1 0 0 0 0 10 18 2 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 12 19 1 0 0 0 0 13 35 1 0 0 0 0 14 22 1 0 0 0 0 15 20 1 0 0 0 0 15 36 1 0 0 0 0 16 21 2 0 0 0 0 16 37 1 0 0 0 0 17 24 2 0 0 0 0 17 25 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 20 23 2 0 0 0 0 20 40 1 0 0 0 0 21 23 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 24 26 1 0 0 0 0 24 46 1 0 0 0 0 25 27 2 0 0 0 0 25 47 1 0 0 0 0 26 28 2 0 0 0 0 26 48 1 0 0 0 0 27 28 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 M END > 4196030 > 0.8 > 5 40 100 16 118 52 54 115 126 129 25 57 158 79 186 91 146 30 103 116 55 110 133 4 94 51 76 92 62 138 22 58 114 161 27 147 139 74 127 97 77 95 29 171 112 187 44 86 99 109 149 107 45 160 153 122 183 154 21 88 32 136 177 168 18 134 2 157 124 148 131 19 17 80 166 188 36 101 140 152 123 98 68 167 184 63 130 164 156 165 20 83 178 15 31 155 135 151 49 12 125 179 142 59 111 75 89 39 150 132 96 102 173 61 119 82 144 47 93 28 70 141 120 172 176 23 53 145 8 121 181 50 117 65 87 6 180 128 3 85 159 170 67 41 78 182 174 11 143 56 13 104 162 169 38 81 71 43 163 113 37 46 14 105 106 137 26 60 175 64 35 73 185 42 48 84 66 72 33 7 90 34 10 9 69 1 108 24 > 39 1 -0.84 11 0.37 13 -0.15 14 0.48 15 -0.15 16 -0.15 18 0.16 19 0.16 2 -0.62 20 -0.15 21 -0.15 22 0.14 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 3 -0.62 31 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 41 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 0.51 50 0.15 6 0.41 7 -0.14 8 0.31 9 -0.15 > 5 > 7 1 4 acceptor 3 1 2 6 cation 3 2 3 14 cation 6 17 24 25 26 27 28 rings 6 2 3 6 8 9 14 rings 6 4 10 12 13 18 19 rings 6 7 15 16 20 21 23 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 004006BE00000005 > 102.3975 > 35.659 > 10042902 136 18410575059099179180 10169797 241 18187932849578643794 10319926 262 15697737968647084579 10462674 125 14326319507038772062 10981352 41 17774717671125858223 11135609 12 18272099279400333967 11135609 201 10737287927246767685 11227688 84 17969516908809343946 11315621 136 18334011734945420477 11315621 246 18262239893766588884 11545043 162 17917705769139848721 117089 54 18341059578852988887 11796584 16 18128537051210355798 11991303 11 17898563186550645885 12422481 6 17346883355614079823 12623949 98 18060701706498549726 12633257 1 14620501333736869852 13009979 54 18271814505652169281 13383661 66 18201732763763246635 13690498 29 18187088308732055285 13692114 37 17906725162048189168 13757389 114 18048604724577331229 13782708 43 17703784816857587567 13947930 73 17345188892791171494 14251740 57 18343016739688027640 14251764 30 18341614785211977286 14251764 75 8502385450990595671 14347332 77 18411421726255466685 14950920 106 15841546427317787715 14951699 99 9799104367802541034 15001296 14 18116986896219782699 15361156 5 18260562108259056777 15537594 2 18042406837612763521 15705408 1 18040723592801522196 16067689 391 17972610891966030130 16989378 47 18335709372562006390 17492 89 18411416241402998341 17909252 39 18339086011510079296 19246450 95 13037795998336331654 19301679 30 18270129036774860715 193927 3 18411697703483978353 20775438 99 18191301792104045050 21307412 95 18196367018343793069 21315759 148 17917703600450415768 21344244 246 18263373628664866596 21599406 157 17240483598003882191 21859007 373 13397259399208238667 22393880 68 18187358805382129405 22950370 63 18337113346111158584 2303208 19 17989204828551319458 23379529 103 18339081591936276139 23559900 14 18411407411156420961 23569914 152 18050257325366272015 25122255 55 18343860013778109327 2748736 6 8574433097378357255 2838139 119 12613050417525337510 3089732 80 18202003205089896838 312423 11 18336269028486975097 44062 13 18338796715466643373 4435113 14 17987818327119810614 50009960 94 18190997081475452786 5104073 3 18273214218440537345 513202 73 18412546527114963711 6669772 16 18120100739162093484 6823239 73 18341886351814648272 7918774 8 18202566159401205414 7970288 3 18411697643376171886 8863177 126 18131348605316468450 > 556.3 16.46 4.37 1.55 2.89 1.33 -0.11 -17.71 4.47 1.07 1.18 -1.42 -0.94 0.22 > 1223.933 > 294.5 > 2 5 10 $$$$