51360323 -OEChem-04272400513D 71 76 0 1 0 0 0 0 0999 V2000 -3.8016 2.4351 -0.4102 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1872 0.3216 -0.1051 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0407 0.0990 -0.0379 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9054 1.3704 -0.2288 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7926 2.0572 -1.0179 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6268 0.3697 -2.3699 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3805 2.4568 -2.1541 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2764 1.4206 -2.9773 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6638 -0.3240 0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9493 -0.0388 -1.2995 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9283 0.3557 1.1767 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4630 -0.3899 -1.2142 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4429 -0.0097 1.1804 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6169 0.0142 -0.0683 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8176 -1.5197 -0.1187 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3364 0.7853 -1.1585 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1530 -0.7402 0.1016 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4829 1.4325 -0.2469 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2556 -1.9894 0.1662 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2961 0.0481 -0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2341 -2.1002 0.3175 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4441 -3.4808 0.2783 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5669 -0.4754 0.0736 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7048 2.8887 0.0913 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5146 -2.6553 0.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6681 -1.8518 0.2924 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3167 -4.1090 1.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7463 -4.2325 -0.8571 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7186 2.8827 1.0494 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6026 3.7289 0.2474 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4914 -5.4890 1.6206 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9210 -5.6124 -0.7537 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6299 3.7169 2.1639 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5139 4.5632 1.3617 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9143 1.9951 0.9150 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4961 3.7601 -0.7577 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7936 -6.2407 0.4852 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5275 4.5572 2.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6259 -1.4055 0.1938 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4175 -0.6136 -2.1084 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0425 1.0173 -1.5807 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0192 1.4470 1.1161 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3815 0.0631 2.1321 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0094 -0.1283 -2.1764 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4234 -1.4799 -1.1082 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3626 -1.0699 1.4403 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0386 0.5577 1.9865 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0313 0.3577 0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1743 -2.0419 0.5959 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5760 -1.9161 -1.1136 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6030 -1.5267 1.0998 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9304 -1.6048 -0.6095 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5405 2.1498 -0.3489 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3611 -2.7336 0.4128 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4517 0.1431 -0.0194 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6255 -3.7234 0.5829 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6492 -2.3131 0.3713 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0792 -3.5343 2.4084 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8460 -3.7544 -1.8279 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3915 -5.9783 2.5851 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1558 -6.1980 -1.6378 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4097 3.7250 2.9208 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6600 5.2213 1.4997 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6192 0.9416 0.9397 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4487 2.2024 -0.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6277 2.1492 1.7322 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8650 3.6867 -1.7850 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2197 2.9566 -0.5703 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0524 4.7079 -0.7039 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4579 5.2061 3.1881 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9294 -7.3153 0.5656 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 9 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 18 1 0 0 0 0 4 20 1 0 0 0 0 4 53 1 0 0 0 0 5 7 1 0 0 0 0 5 16 1 0 0 0 0 5 24 1 0 0 0 0 6 8 1 0 0 0 0 6 16 2 0 0 0 0 7 8 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 39 1 0 0 0 0 10 12 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 13 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 48 1 0 0 0 0 15 19 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 17 20 1 0 0 0 0 17 21 2 0 0 0 0 19 22 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 23 2 0 0 0 0 21 25 1 0 0 0 0 21 54 1 0 0 0 0 22 27 2 0 0 0 0 22 28 1 0 0 0 0 23 26 1 0 0 0 0 23 55 1 0 0 0 0 24 29 2 0 0 0 0 24 30 1 0 0 0 0 25 26 2 0 0 0 0 25 56 1 0 0 0 0 26 57 1 0 0 0 0 27 31 1 0 0 0 0 27 58 1 0 0 0 0 28 32 2 0 0 0 0 28 59 1 0 0 0 0 29 33 1 0 0 0 0 29 35 1 0 0 0 0 30 34 2 0 0 0 0 30 36 1 0 0 0 0 31 37 2 0 0 0 0 31 60 1 0 0 0 0 32 37 1 0 0 0 0 32 61 1 0 0 0 0 33 38 2 0 0 0 0 33 62 1 0 0 0 0 34 38 1 0 0 0 0 34 63 1 0 0 0 0 35 64 1 0 0 0 0 35 65 1 0 0 0 0 35 66 1 0 0 0 0 36 67 1 0 0 0 0 36 68 1 0 0 0 0 36 69 1 0 0 0 0 37 71 1 0 0 0 0 38 70 1 0 0 0 0 M END > 51360323 > 1 > 1 49 74 28 53 29 62 45 88 78 11 83 38 22 18 85 69 71 52 77 50 56 59 58 55 19 35 47 37 65 67 87 48 75 44 60 43 26 68 46 73 64 33 41 86 32 51 66 25 84 24 82 8 57 54 63 31 27 7 21 23 79 40 34 42 72 61 81 16 39 13 4 76 20 30 15 70 3 36 14 6 5 17 80 10 12 2 9 > 47 1 -0.57 12 0.27 13 0.27 14 0.45 16 0.01 17 0.12 18 0.69 19 0.14 2 -0.81 20 0.12 21 -0.15 22 -0.14 23 -0.15 24 -0.02 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.14 3 -0.48 30 -0.14 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 0.14 36 0.14 37 -0.15 38 -0.15 4 -0.55 5 0.59 53 0.37 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.34 60 0.15 61 0.15 62 0.15 63 0.15 7 -0.42 70 0.15 71 0.15 9 0.3 > 8.2 > 10 1 1 acceptor 1 2 cation 1 4 donor 3 5 6 16 cation 5 3 4 17 18 20 rings 5 5 6 7 8 16 rings 6 17 20 21 23 25 26 rings 6 2 9 10 11 12 13 rings 6 22 27 28 31 32 37 rings 6 24 29 30 33 34 38 rings > 38 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 030FB24300000001 > 123.4811 > 50.852 > 10554248 39 8213870228777238747 11093857 51 17970362617976746060 11331351 85 17835522617798024379 12633046 712 18336820876112876215 131258 38 18263078829955479816 131258 43 18057060025420074494 13533116 47 18335425668935371511 13692114 37 17903069272225719115 13955234 65 18340767134465773195 14068700 675 17973447598686221634 14150023 79 18340485685685841546 15200665 1 17471019550093459042 16992752 21 18051421661147527270 17909252 39 18410577266517346352 18393751 57 17978779435491088129 19319366 153 18057598978847230939 21033648 29 17839166756332140664 21716022 299 18191607271705565462 23559900 14 18338226056453023331 32027 91 18265605499550274831 376196 1 17127883896852140248 4144715 1 18334858273754037729 44280117 145 17548990962486992974 57527295 17 18192738685796332676 57816373 69 18200586978558601087 6695519 79 17837514185960016371 6697151 62 18051949477745493767 79837 15 17618770801531443642 > 741.29 15.46 8.69 1.82 38.54 8.71 -0.52 9.69 1.78 -19.16 3.76 -2.81 -1.24 0.92 > 1620.355 > 400.2 > 2 5 10 $$$$