68980037 -OEChem-05042406563D 48 50 0 0 0 0 0 0 0999 V2000 4.6165 -1.0592 -1.6331 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2888 2.1550 -0.4655 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8835 2.2866 0.0848 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0420 -0.1191 0.0576 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6477 -2.8272 0.7161 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1280 1.3453 -0.1712 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6408 1.6741 -0.0791 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3816 -0.5769 0.1099 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5836 2.5929 0.1337 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2880 0.2621 -0.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1993 2.7571 0.1798 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0962 0.4266 -0.3839 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5715 1.1727 -0.2162 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3710 0.0103 0.3772 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6767 -1.9015 0.4319 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0844 1.8447 -0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4207 -1.0454 -0.5329 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4134 0.3201 -0.1666 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4406 1.1469 0.1746 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9828 0.8456 0.1204 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0036 -2.3293 0.4774 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2036 0.0062 1.4964 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7404 -0.1075 -0.1208 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3029 -2.1055 -0.3237 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0354 -1.4322 0.2012 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0857 -1.0540 1.7056 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1355 -2.1098 0.7956 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7358 -2.1789 -2.5082 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2196 3.4488 0.3446 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6631 -0.7164 -0.7150 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2069 3.7364 0.4218 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7113 -0.4369 -0.6207 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3572 -0.8217 0.3094 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4353 2.8708 -0.1172 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2742 1.3581 -0.4299 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6913 -0.1908 0.2458 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1735 0.8219 2.2141 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2481 -3.3587 0.7269 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5450 0.5895 -0.3371 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3979 -2.9591 -0.9858 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0686 -1.7651 0.2364 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7336 -1.0575 2.5773 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8228 -2.9348 0.9596 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8918 -3.7825 0.9440 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6731 -2.5717 0.6709 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0242 -2.0245 -3.3261 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4495 -3.1123 -2.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7316 -2.2339 -2.9611 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 28 1 0 0 0 0 2 13 2 0 0 0 0 3 19 2 0 0 0 0 4 8 1 0 0 0 0 4 13 1 0 0 0 0 4 33 1 0 0 0 0 5 15 1 0 0 0 0 5 44 1 0 0 0 0 5 45 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 7 16 1 0 0 0 0 8 15 1 0 0 0 0 8 18 2 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 10 12 2 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 14 17 1 0 0 0 0 14 19 1 0 0 0 0 14 22 2 0 0 0 0 15 21 2 0 0 0 0 16 20 2 3 0 0 0 16 34 1 0 0 0 0 17 24 2 0 0 0 0 18 23 1 0 0 0 0 18 35 1 0 0 0 0 19 20 1 0 0 0 0 20 36 1 0 0 0 0 21 25 1 0 0 0 0 21 38 1 0 0 0 0 22 26 1 0 0 0 0 22 37 1 0 0 0 0 23 25 2 0 0 0 0 23 39 1 0 0 0 0 24 27 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 26 27 2 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 M END > 68980037 > 0.8 > 4 142 153 31 107 51 55 69 35 108 102 6 32 143 100 38 147 103 49 52 89 101 141 66 104 23 33 45 1 96 117 112 127 90 43 28 27 164 73 80 8 163 110 130 131 48 123 129 137 133 98 13 140 94 79 151 15 68 150 12 70 2 63 148 86 81 22 109 65 50 30 77 105 71 125 14 10 146 56 36 135 149 92 157 152 83 84 119 24 37 136 158 75 72 62 76 39 54 41 87 57 116 47 155 3 138 5 132 60 114 58 74 88 144 7 34 19 139 46 160 9 18 42 124 85 82 11 115 120 78 106 61 128 162 121 16 122 64 40 29 53 99 154 134 156 126 20 111 118 93 113 91 44 67 161 95 97 59 21 26 159 25 17 145 > 45 1 -0.36 10 -0.15 11 -0.15 12 -0.15 13 0.54 14 0.09 15 0.1 16 -0.18 17 0.08 18 -0.15 19 0.47 2 -0.57 20 -0.14 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.28 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.37 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.55 40 0.15 41 0.15 42 0.15 43 0.15 44 0.4 45 0.4 5 -0.9 6 0.09 7 0.03 8 0.12 9 -0.15 > 7 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 cation 1 5 donor 6 14 17 22 24 26 27 rings 6 6 7 9 10 11 12 rings 6 8 15 18 21 23 25 rings > 28 > 0 > 0 > 0 > 1 > 0 > 1 > 2 > 041C8D4500000004 > 116.225 > 45.674 > 10316853 100 18409732855126639994 10669705 251 18343306984899208646 10981352 41 18131915970401266638 11386260 185 13695594334880998702 11524674 6 17561083648776088967 117089 54 18128266580120102462 11991303 11 14273745091952669529 12166972 35 17821449071052717236 125118 31 10447938269047085067 13248334 5 17903357344747527973 1361 4 18189899905734508643 13685833 64 18411135831588635680 13782708 43 18186801387393882581 14211702 104 18412267224721583674 14216079 64 18410011048599941923 14251757 52 11167939165087591686 14344974 204 18265052625738862355 14420673 8 18334013935018618195 14556957 393 15213302985039629183 15183329 4 18260269646202251835 15188451 53 18260828185582786924 15230672 131 18041549262162774835 15352257 5 18410013255912659531 15419008 91 18190436372841429637 15510800 12 18271812276811698662 16994733 274 11527948950166484999 1768 124 17988924495819671126 18335252 98 18337109068334573792 18603816 31 17845360190031281047 19301679 30 18272937089812389400 1979834 28 17418376870744270388 20028762 73 18410292497897111002 2026 5 18409163299545373931 20281389 69 10735886066594800121 20691028 202 9799689302938299650 21130935 74 18268994361943455481 21197605 99 18342457050285301022 21267235 1 18409730655438369433 21424621 283 11600008756065266477 21623969 137 17989205928379276582 21792934 111 18130781244605941657 22149856 69 17846512399757609680 23424784 1240 18131075879467806174 23522609 53 18119281478103288637 23559900 14 18263358265424423601 23576562 1 11675462767813242947 25122255 55 18409175428247265267 2748736 6 10231759950636015483 2838139 119 8286210400812468889 3383291 50 18410291419628438627 42767 46 17676760994917568890 439807 62 18260547814069890450 4461854 278 17704068504713296654 465052 167 18342459261660500836 504579 68 13623529047865066088 5104073 3 17417254200146698200 5718773 13 18408601478792889241 59682541 35 18202272611983231904 59682541 52 13840262560103956152 636775 8 18411707548235050710 6441014 3 17120308931852474022 9831232 110 18339082579984145134 > 548.66 25.54 3.12 1.2 11.43 0.03 0.4 -19.68 -4.75 0.43 0.05 -2.74 -0.82 1.69 > 1191.171 > 297.3 > 2 5 10 $$$$