68739465 -OEChem-04252408373D 60 63 0 0 0 0 0 0 0999 V2000 -4.2873 -3.1170 0.0918 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1024 -0.9301 -2.0956 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1650 1.1690 1.9543 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2266 -1.2304 0.1317 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4642 -1.8075 0.7394 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0180 -1.5215 -1.3889 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0350 1.1032 -0.9829 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7345 -0.1263 0.2669 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3366 -2.5388 -0.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8872 -0.5359 1.1816 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5013 -2.9022 0.6774 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5431 -0.9556 -0.2568 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8048 -2.0372 0.4291 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7333 -0.9015 0.4934 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2810 -0.1106 0.5564 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9479 -0.1119 -0.6367 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3985 -0.6130 1.6813 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5904 0.1720 0.1836 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8322 0.9782 -0.5919 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1146 -0.3914 -0.9745 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2948 -1.2239 -1.7192 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5086 1.2715 0.6162 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2807 0.4660 1.7438 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4785 -0.1158 -1.3904 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0600 1.7837 -1.7195 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3928 2.3617 0.6611 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3697 1.5314 -1.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4125 1.0867 -0.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9420 2.8629 -1.6571 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6071 3.1513 -0.4691 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1364 1.6195 1.0827 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9511 1.6137 3.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1195 0.1310 -0.7280 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2687 0.7754 0.6794 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4220 -3.3274 -0.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6799 -2.4993 -1.2835 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6309 0.2630 1.2128 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5260 -0.6855 2.2065 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1427 -3.0784 1.6988 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9771 -3.8248 0.3304 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8802 0.3121 1.4720 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4210 -0.3467 -1.5603 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2379 -1.2217 2.5675 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1787 0.8089 0.8374 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6390 -1.6935 -2.6357 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7895 0.6731 2.6830 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5510 1.5769 -2.6587 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9235 2.6057 1.5790 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3505 2.6240 -1.4089 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6232 1.1325 -2.3231 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4764 1.7633 -0.4525 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4586 -0.0092 -0.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4067 1.4165 -0.6434 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1093 3.4780 -2.5364 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2936 3.9916 -0.4211 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1202 2.7156 1.0716 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1702 1.2550 1.4496 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7711 1.2444 3.9088 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0100 1.2153 3.6782 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9451 2.7071 3.3305 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 24 2 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 6 12 2 0 0 0 0 6 21 1 0 0 0 0 7 24 1 0 0 0 0 7 27 1 0 0 0 0 7 51 1 0 0 0 0 8 10 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 11 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 18 2 0 0 0 0 15 41 1 0 0 0 0 16 19 1 0 0 0 0 16 42 1 0 0 0 0 17 23 2 0 0 0 0 17 43 1 0 0 0 0 18 20 1 0 0 0 0 18 44 1 0 0 0 0 19 22 1 0 0 0 0 19 25 2 0 0 0 0 20 21 2 0 0 0 0 20 24 1 0 0 0 0 21 45 1 0 0 0 0 22 23 1 0 0 0 0 22 26 2 0 0 0 0 23 46 1 0 0 0 0 25 29 1 0 0 0 0 25 47 1 0 0 0 0 26 30 1 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 27 50 1 0 0 0 0 28 31 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 29 30 2 0 0 0 0 29 54 1 0 0 0 0 30 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 32 60 1 0 0 0 0 M END > 68739465 > 1 > 2 92 76 133 140 115 99 108 74 102 81 87 66 109 56 72 24 139 134 131 11 96 127 23 55 79 68 141 136 93 75 122 80 62 125 32 53 114 69 104 42 65 82 137 130 73 60 118 12 84 58 54 37 49 119 135 16 95 113 5 124 1 107 126 101 25 138 112 40 17 128 26 43 41 50 91 67 89 121 116 105 20 110 70 100 6 78 15 132 22 3 129 57 90 85 46 19 4 97 77 35 61 9 59 44 83 94 123 64 48 45 14 21 51 120 63 38 36 7 88 71 31 111 106 13 103 117 86 39 33 27 8 47 10 98 34 29 28 52 18 30 > 40 1 -0.57 10 0.3 11 0.3 12 0.41 13 0.54 14 0.09 15 -0.15 16 -0.15 17 -0.15 18 -0.15 2 -0.57 20 0.09 21 0.16 23 -0.15 24 0.54 25 -0.15 26 -0.15 27 0.3 29 -0.15 3 -0.56 30 -0.15 31 0.28 32 0.28 4 -0.84 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.66 51 0.37 54 0.15 55 0.15 6 -0.62 7 -0.73 8 0.37 9 0.37 > 10.2 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 7 donor 3 4 6 12 cation 6 14 16 17 19 22 23 rings 6 19 22 25 26 29 30 rings 6 4 5 8 9 10 11 rings 6 6 12 15 18 20 21 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0418E18900000002 > 101.3896 > 45.698 > 10 15 17458638770503497409 10280341 67 18115580453576657501 10369192 42 18336557023951528551 10533779 1 17969493815741325765 10625338 131 18261110781636327584 10835480 77 18272940414042801430 10917259 128 18262506014568201240 11181472 205 17821734936487915036 11456790 92 17240199954865083392 11475781 23 18411708668767789118 11621639 307 17843692067356770353 12664476 115 18342182198126497185 13008946 282 17561076974845323354 131258 43 11023817405812883842 13782708 43 8646490687046964902 14040221 275 14707755183593023023 14429380 56 16343703258148406656 14444916 359 13334732423700252648 14598715 104 18411417332235007864 14849402 71 14853040410548914974 15183329 4 16845292675510260607 15392192 29 11887674022575255295 15419008 91 18059855121395001136 15510800 12 9943518610060726245 15979999 66 13901907808923487914 16067689 68 13118290248637805297 16991971 28 10735873989421148834 1754911 235 16128662959910324992 20105231 36 12035441736908176928 20982279 24 13046211733803408992 21033648 29 18113628867233264279 21150785 3 14117807925254196382 21756936 100 17676213481350636083 21772523 7 16987981882915690240 21781055 127 17240776077962619902 21792965 106 18266173924870256521 23389318 12 14261348077243987608 23522609 53 16733848513455409278 23523766 6 17402897121738004943 23559900 14 17917435357904194099 23569943 247 11093959565143864452 23576562 1 16629955650560878836 249057 25 16588603022962706111 25025965 108 7925073543581146017 306946 40 17846207883173185616 393628 179 18202558480010606928 397638 5 18340759399999611504 3991529 202 17604697873715322802 4093350 32 17821446838418783874 4403749 210 17988640865218166950 44249763 50 18410575102228265463 49967989 163 13614234919115164597 5718773 13 10663230313290110365 57634706 306 17203322378098016194 6289498 60 18259991478746660096 636775 72 18261680383976918325 9896288 288 8357995350790754943 > 621.01 30.24 3.13 2.07 39.94 0.21 -0.84 -29.56 -7.09 -5.47 0.24 4 -0.86 4.27 > 1331.248 > 342 > 2 5 10 $$$$