60346744 -OEChem-04272401123D 52 54 0 1 0 0 0 0 0999 V2000 -5.0229 -2.1971 -0.3438 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4064 0.6487 2.2703 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0263 0.9765 0.2706 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8055 1.3663 0.0817 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7664 0.7660 0.4724 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5914 -1.3123 -0.3499 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0521 2.0614 0.3708 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1592 0.0168 0.7107 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5603 0.0441 0.3854 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2477 1.1732 0.1816 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3690 1.4036 -1.3124 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0692 0.7021 1.0799 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5260 -1.3034 0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0013 -0.8119 -0.9775 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3761 0.6963 0.7502 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1214 -1.3203 0.3241 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3013 -1.9820 -0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9969 0.3532 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0573 1.3244 -0.9442 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5485 0.1964 1.1309 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4687 -0.4775 -0.1711 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5166 2.6019 -1.5845 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4144 -1.2979 -1.2803 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1678 0.4991 -1.1205 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6589 -0.6290 0.9546 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9123 -2.3306 0.6303 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4344 -1.1679 -1.5201 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0334 2.4050 1.4128 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1186 2.9658 -0.2455 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2478 1.4322 -1.9656 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1710 0.4890 -1.5711 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5447 -0.4602 -1.9108 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4039 1.7361 1.0701 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1792 -1.8618 0.2951 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7316 1.6589 0.9574 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2505 -3.0317 -0.2978 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8338 2.0812 -1.6914 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9371 0.0704 2.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8377 2.6029 -2.6310 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0213 3.5376 -1.3993 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4114 2.6131 -0.9596 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9341 -1.6308 -0.3742 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4110 -2.1221 -2.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0134 -0.4893 -1.7150 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7659 0.6564 -2.0125 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8518 -1.3719 1.7221 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8107 -2.8925 0.3511 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1024 -3.0631 0.7198 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1161 -1.8862 1.6108 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2609 -1.8873 -1.5149 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8895 -0.1719 -1.5598 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8688 -1.3506 -2.4406 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 12 2 0 0 0 0 3 18 2 0 0 0 0 4 7 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 9 1 0 0 0 0 5 18 1 0 0 0 0 5 35 1 0 0 0 0 6 21 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 10 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 12 1 0 0 0 0 8 15 2 0 0 0 0 8 16 1 0 0 0 0 9 13 2 0 0 0 0 9 15 1 0 0 0 0 10 19 2 0 0 0 0 10 20 1 0 0 0 0 11 22 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 14 23 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 16 17 2 0 0 0 0 16 34 1 0 0 0 0 17 36 1 0 0 0 0 19 24 1 0 0 0 0 19 37 1 0 0 0 0 20 25 2 0 0 0 0 20 38 1 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 M END > 60346744 > 0.8 > 1 206 71 28 106 70 134 149 179 113 12 116 173 169 74 104 153 204 176 77 124 3 216 57 90 13 125 128 138 135 95 78 129 120 50 65 87 34 181 205 67 17 217 55 177 40 89 59 51 20 152 220 150 193 75 68 218 202 151 157 197 123 146 155 187 32 158 22 93 201 144 54 174 168 16 203 5 132 46 178 126 8 190 82 148 101 208 130 143 127 49 184 159 47 96 76 83 105 163 58 69 6 199 121 84 207 66 142 45 221 145 170 114 211 53 167 112 24 160 196 191 210 94 189 38 27 103 86 29 136 162 214 222 118 115 161 194 43 19 166 147 171 139 140 52 209 219 64 48 7 137 200 213 92 119 56 85 110 182 154 180 164 35 131 109 62 195 4 80 117 108 88 175 79 141 26 31 63 172 73 215 212 192 15 39 156 18 107 100 165 33 25 11 223 186 188 30 61 44 183 185 60 91 102 72 133 81 97 111 98 2 9 198 99 36 41 21 10 23 37 14 122 42 > 33 1 -0.33 10 -0.14 11 0.3 12 0.54 13 0.1 14 0.29 15 -0.15 16 -0.15 17 -0.15 18 0.57 19 -0.15 2 -0.57 20 -0.15 21 0.1 24 -0.15 25 -0.15 26 0.37 27 0.37 3 -0.57 33 0.15 34 0.15 35 0.37 36 0.15 37 0.15 38 0.15 4 -0.66 45 0.15 46 0.15 5 -0.55 6 -0.84 7 0.44 8 0.09 9 0.12 > 6.6 > 7 1 2 acceptor 1 3 acceptor 1 5 donor 1 6 cation 6 1 5 9 13 14 18 rings 6 10 19 20 21 24 25 rings 6 8 9 13 15 16 17 rings > 27 > 0 > 1 > 0 > 0 > 0 > 1 > 3 > 0398D17800000001 > 93.0112 > 35.54 > 10670039 82 15792004541876922884 11724838 91 10303807675213474592 11796584 16 18202005477005809126 12166972 35 18338234990048653121 12236239 1 18261391183002570137 12895836 83 13551479193611328960 12895837 130 11747808434050933914 13533116 47 18131067186205955608 13782708 43 17559673035466231271 14068700 675 18202285796726443096 14251752 14 18187082828174073476 14347332 77 18042117675161420712 14787075 74 10159703503697071365 15183329 4 18261107482942513207 15188451 53 17346881152248156122 15198563 99 16733540516438117076 15276724 80 18040718078026532060 15420108 30 17907021677710538649 15475509 8 18040716965460852333 15510800 12 17703242775147945982 16994733 274 11458419133250018807 17349148 13 17345769593237244889 17492 89 18048601718041798619 18603816 31 17988349442843868119 18643901 69 18337116662036862734 19377110 9 10519714375413200869 2026 5 17489588961494412151 20567600 234 13614237113975035186 21267235 1 18409731798827955363 21304304 249 17775289374190720614 21307412 95 18186811287404692202 21637258 2 18202561774539977776 21641784 216 15719663278002179516 22079108 93 10879995757017584576 221357 26 17821729412748554164 22224240 67 11815895656576358877 23522609 53 18122939540293058704 23559900 14 18200589327641480545 23569917 315 18338519742296972359 23569943 247 18261950735220707811 23576562 1 16806170011917075759 29717793 49 18410015446788916868 3004659 81 18408322198903169506 3383291 50 17561364002223522983 392239 28 11023820721473849389 4098825 35 14201666517194411994 4340502 62 11600009855682259132 437815 12 18343304764716984180 44062 13 18271245044311938431 444769 64 18341622499368503275 465052 167 17988930006737211844 5085150 59 17561081419139832527 559249 180 18344145895507485367 5718773 13 17345746521147931767 5758199 1 10015864297118619733 59682541 35 9511453433982274477 59755656 215 18410853257358903047 6138700 20 18412546496285515675 6438161 24 18411692189057583618 960060 61 17968099767670792284 9689198 14 14562532872832996647 > 532.82 20.2 2.32 1.4 1.75 0.08 0.01 11.3 6.11 0.7 0.5 0.71 -0.27 -0.84 > 1118.279 > 303.7 > 2 5 10 $$$$