58169010 -OEChem-04192405283D 68 71 0 0 0 0 0 0 0999 V2000 4.7578 -0.0189 1.7052 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6411 0.2484 0.1605 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1976 2.6486 0.2859 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8696 -1.9683 -0.0826 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6799 0.0104 -0.4595 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6725 -3.7552 -0.2693 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6354 -1.1425 -0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5334 -0.2192 -0.5711 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0759 -2.0834 1.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3360 -1.0123 -1.0933 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8828 -2.8751 0.4755 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7482 -0.3206 0.5161 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4518 -2.4288 -0.1291 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4580 -1.4817 -0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8611 0.7729 -0.2989 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7755 -1.9242 -0.0715 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9658 -4.1479 -0.3087 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0427 -3.2812 -0.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1967 1.2830 0.9551 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6904 1.0135 -1.3943 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8698 -0.9723 0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3615 2.0338 1.1139 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8554 1.7641 -1.2357 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3257 -1.4683 -0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1908 2.2742 0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3584 -0.3709 0.0629 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7198 2.5801 2.4543 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7421 2.0204 -2.4071 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8440 0.0396 1.3045 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8271 0.2333 -1.1037 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7984 1.0541 1.3794 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7816 1.2477 -1.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2671 1.6581 0.2127 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1706 3.6418 -0.7383 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6891 4.9470 -0.1734 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0160 -1.7528 -0.8872 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9170 0.4275 -1.3696 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2006 0.4489 0.2349 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7511 -1.5150 1.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8540 -2.7759 1.3506 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6161 -1.5587 -2.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5524 -0.3010 -1.3773 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4672 -3.4592 1.3063 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2112 -3.5820 -0.2968 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5103 -0.3178 -1.4078 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2258 -0.4289 0.1021 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1199 -5.2160 -0.4213 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0438 -3.6930 -0.2554 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5961 1.1334 1.8417 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4308 0.6143 -2.3723 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4866 -2.1661 0.8122 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4778 -2.0196 -0.9547 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0994 2.8592 0.1404 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7786 2.8556 2.5076 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5421 1.8350 3.2372 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1213 3.4709 2.6695 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2641 2.9781 -2.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1649 2.0675 -3.3368 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4865 1.2230 -2.4962 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4848 -0.4217 2.2205 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4588 -0.0805 -2.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1724 1.3703 2.3494 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1395 1.6726 -1.9619 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1522 3.8236 -1.1039 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8070 3.3189 -1.5696 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7074 4.8236 0.2098 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0705 5.2759 0.6683 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6923 5.7304 -0.9364 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 21 2 0 0 0 0 3 33 1 0 0 0 0 3 34 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 5 12 1 0 0 0 0 5 15 1 0 0 0 0 5 45 1 0 0 0 0 6 13 2 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 36 1 0 0 0 0 8 10 1 0 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 9 11 1 0 0 0 0 9 39 1 0 0 0 0 9 40 1 0 0 0 0 10 41 1 0 0 0 0 10 42 1 0 0 0 0 11 43 1 0 0 0 0 11 44 1 0 0 0 0 13 14 1 0 0 0 0 14 16 2 0 0 0 0 14 46 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 18 1 0 0 0 0 16 21 1 0 0 0 0 17 18 2 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 19 22 1 0 0 0 0 19 49 1 0 0 0 0 20 23 2 0 0 0 0 20 50 1 0 0 0 0 21 24 1 0 0 0 0 22 25 2 0 0 0 0 22 27 1 0 0 0 0 23 25 1 0 0 0 0 23 28 1 0 0 0 0 24 26 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 26 29 2 0 0 0 0 26 30 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 29 31 1 0 0 0 0 29 60 1 0 0 0 0 30 32 2 0 0 0 0 30 61 1 0 0 0 0 31 33 2 0 0 0 0 31 62 1 0 0 0 0 32 33 1 0 0 0 0 32 63 1 0 0 0 0 34 35 1 0 0 0 0 34 64 1 0 0 0 0 34 65 1 0 0 0 0 35 66 1 0 0 0 0 35 67 1 0 0 0 0 35 68 1 0 0 0 0 M END > 58169010 > 1.2 > 4 119 131 12 83 160 161 116 86 165 89 163 173 99 61 28 167 13 104 17 172 132 55 98 74 110 133 20 111 26 29 149 32 102 138 77 154 120 79 9 121 140 88 71 176 159 136 58 24 166 118 18 80 94 178 30 84 128 124 44 45 151 14 81 39 59 34 169 141 123 63 37 85 142 114 170 145 3 57 139 105 117 156 52 70 22 101 177 67 152 60 27 38 64 125 127 23 130 135 144 5 31 10 122 48 106 113 95 103 49 129 175 155 143 91 6 11 40 115 76 93 73 54 148 42 75 157 21 168 87 90 146 96 25 108 171 112 82 35 62 46 126 33 150 100 97 2 53 19 43 92 47 15 51 50 137 41 69 36 65 134 162 174 16 7 66 78 56 164 1 8 72 147 68 109 158 107 153 > 43 1 -0.57 10 0.37 11 0.37 12 0.57 13 0.41 14 -0.15 15 0.12 16 0.09 17 0.16 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.42 22 -0.14 23 -0.14 24 0.2 25 -0.15 26 -0.14 27 0.14 28 0.14 29 -0.15 3 -0.36 30 -0.15 31 -0.15 32 -0.15 33 0.08 34 0.28 4 -0.84 45 0.37 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.55 50 0.15 53 0.15 6 -0.62 60 0.15 61 0.15 62 0.15 63 0.15 7 0.06 > 10.2 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 donor 3 4 6 13 cation 6 15 19 20 22 23 25 rings 6 26 29 30 31 32 33 rings 6 4 7 8 9 10 11 rings 6 6 13 14 16 17 18 rings > 35 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 037796B200000004 > 115.5294 > 45.672 > 10100884 174 10015578398247103524 10258705 36 11819808784770399896 10280341 67 18272359897831603440 10533779 1 18410284797026023837 10533779 47 14345787215624131848 10939801 23 18260266339035086141 11061554 47 18201435917562352600 11386260 185 15625936582409232642 11409948 41 14979693057296903460 11421887 103 18336816508232694173 11421887 21 18058736788968080161 11421887 45 18340753889373188345 11578821 258 18336828688168803156 11607047 141 18042401336546394522 11828042 206 18339370786483643948 12013929 112 18270134487119723086 12133447 93 18340777030666346838 12522641 68 18202845461610586855 12539745 222 12613021778536144271 12539765 74 18342459223032896878 12838862 33 18335971039075648845 13165054 27 18335695019425589837 13248334 5 18051413960050028215 13530399 1 17969229009574661660 13974486 7 9439108824434515357 14359421 15 11600004328508145661 14394314 77 18407758145064356701 14919807 6 18271821137898728422 14965480 1 13182153260066431677 15152005 77 11530482238385375289 15198563 99 16916807175339997040 15350500 55 18407760326817831819 15419008 91 17630885118226473858 15455200 26 17680694940686523061 15510800 12 8142091991600636616 1577012 14 18409724088797779978 16067689 68 11891602470094194567 16991971 28 10447930576934854878 1754908 1 14273450401361483820 1754911 235 17418096529085576460 1818759 1 8574436447737022208 19302320 297 17458349684523304036 19303781 99 8790598170357836595 2026 5 9222963568618106996 20505436 4 18335699464200165306 20609170 114 17822297934013433803 20609170 45 18197789809110534686 20721686 146 18412547604455306414 21095123 293 18114467846508758052 212700 22 8286202729980058801 21362267 313 18410287053075812256 21585482 111 18410855439118114345 21772523 7 16629947954575636688 21792938 703 10663807598789071670 22002106 203 10809634756966837329 23516275 100 18191303768232522685 23522609 53 17314801913393645654 23523787 8 16128366061379293855 23523788 1 12973881456185866563 23569943 247 9511168674088883541 23576562 1 16701163347748042289 24771293 8 18334856130438600879 25025965 108 7925631064822213265 25242607 90 8214137439465627287 25269216 80 16988548144747260951 2835820 83 9439109967465255349 2851757 41 8502375559127629032 306946 40 17274814814659199184 353859 123 17896597276518767053 353859 58 8500640479400960537 3711267 37 18336838579794756180 3918712 181 18342171154911413593 3986486 107 16988572286199041064 4403749 210 18408326601604325195 44802255 64 17417815092953970415 44880568 143 18055353793889758494 4760202 170 17060052692910495936 5718773 13 9079118855806964979 5937810 71 17704081685713927681 6201320 82 18199196105530125273 6289498 60 17968089833195737220 636775 72 18409728431737489101 636775 8 9295294958114467986 6673363 416 18131349740152873861 9896288 288 18117561953301987938 9962374 69 7997679879482290410 9980921 7 18261106388627868551 > 687.73 39.45 4.98 1.49 6.18 0.81 0.15 59.9 -1.92 -9.38 -0.25 3.68 1.07 0.47 > 1470.505 > 380.1 > 2 5 10 $$$$