71242766 -OEChem-04262421273D 58 61 0 1 0 0 0 0 0999 V2000 2.6650 -0.9590 1.8785 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3401 -2.0836 -2.2083 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7389 -2.7709 2.3045 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8901 1.4331 2.2994 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8478 0.4690 2.3568 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4584 1.6278 -2.1539 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0436 2.3692 1.1568 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3127 3.8108 -0.0414 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9384 -0.6381 -0.6777 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0792 3.3719 0.3468 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9221 -2.1051 -0.1468 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5494 -1.3131 -0.2451 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4312 -0.7057 1.1812 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0518 -1.5338 1.2728 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1748 -1.3896 -0.9661 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3108 -1.4361 1.9813 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2888 -2.0989 -0.8804 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5524 -0.5321 -1.1280 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2942 0.8160 1.1235 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8371 -0.2257 1.3431 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8907 -0.7127 -0.8773 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2006 0.9421 -1.1643 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6709 0.1768 0.1835 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5956 1.5684 0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2805 -3.1017 -0.2769 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6984 -0.3033 -1.9496 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2434 1.4550 0.1648 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3324 -2.0419 -0.5607 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8305 0.0678 -1.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3854 3.0244 0.1099 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2668 0.9703 -1.9669 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0380 1.8486 -0.9113 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6138 -3.1579 -0.0633 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8831 -2.3539 -0.1593 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6644 -2.2431 1.8481 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1611 -0.3810 -1.2267 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1944 -0.9447 2.9552 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1198 -2.4059 -1.9208 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4732 -0.9055 -2.1583 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5866 -2.8272 0.7381 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8446 -4.1057 -0.2431 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1922 -3.1572 -0.8828 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5692 -0.6272 2.7880 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6443 -2.9851 -2.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0649 -3.1636 2.8851 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8884 -0.9773 -2.7815 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9036 2.3982 2.2078 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8674 -2.5479 0.2891 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1247 -2.6101 -1.4751 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4092 -2.1194 -0.3650 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6845 -0.2305 -2.6417 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7378 1.1546 -1.5106 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8783 -0.1356 -1.3427 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8871 1.2764 -2.8041 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4813 2.8407 -0.9343 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3827 2.0493 1.7892 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6620 2.6870 0.4512 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1952 4.3465 0.4139 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 43 1 0 0 0 0 2 15 1 0 0 0 0 2 44 1 0 0 0 0 3 16 1 0 0 0 0 3 45 1 0 0 0 0 4 19 1 0 0 0 0 4 47 1 0 0 0 0 5 20 2 0 0 0 0 6 22 2 0 0 0 0 7 27 1 0 0 0 0 7 56 1 0 0 0 0 8 30 2 0 0 0 0 9 18 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 57 1 0 0 0 0 10 58 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 17 1 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 18 1 0 0 0 0 12 34 1 0 0 0 0 13 16 1 0 0 0 0 13 19 1 0 0 0 0 14 16 1 0 0 0 0 14 20 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 17 21 1 0 0 0 0 17 25 1 0 0 0 0 17 38 1 0 0 0 0 18 22 1 0 0 0 0 18 39 1 0 0 0 0 19 24 2 0 0 0 0 20 23 1 0 0 0 0 21 23 2 0 0 0 0 21 26 1 0 0 0 0 22 24 1 0 0 0 0 23 27 1 0 0 0 0 24 30 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 26 31 2 0 0 0 0 26 46 1 0 0 0 0 27 32 2 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 31 32 1 0 0 0 0 31 54 1 0 0 0 0 32 55 1 0 0 0 0 M END > 71242766 > 0.8 > 1 9 24 25 17 2 16 18 12 8 26 13 4 15 21 22 20 10 19 3 27 14 23 5 7 6 11 > 39 1 -0.68 10 -0.8 13 0.42 14 0.06 15 0.28 16 0.28 17 0.14 18 0.33 19 -0.06 2 -0.68 20 0.42 21 -0.14 22 0.49 23 0.09 24 0.03 26 -0.15 27 0.08 28 0.27 29 0.27 3 -0.68 30 0.62 31 -0.15 32 -0.15 4 -0.53 43 0.4 44 0.4 45 0.4 46 0.15 47 0.45 5 -0.57 54 0.15 55 0.15 56 0.45 57 0.37 58 0.37 6 -0.57 7 -0.53 8 -0.57 9 -0.81 > 2.8 > 17 1 1 acceptor 1 1 donor 1 10 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 acceptor 1 9 cation 6 11 12 13 14 15 16 rings 6 11 14 17 20 21 23 rings 6 12 13 18 19 22 24 rings 6 21 23 26 27 31 32 rings > 32 > 3 > 5 > 0 > 0 > 0 > 1 > 264 > 043F140E00000001 > 110.7051 > 86.451 > 10165383 225 17241915145184098241 10863032 1 16081376206618740442 11578080 2 17561366210141940832 11640471 11 18114449094544230831 12107698 1 18339076115842352967 12156800 1 13245451250095148489 12363563 72 14979953679299802215 12422481 6 17119768006068229450 12608794 3 17120890611593367170 12788726 201 18119258264373648442 128993 33 18187093883509895541 13134695 92 17754987858108384475 13583140 156 17895184460379893419 15238133 3 17970608723754887036 16945 1 18411984658675740354 17349148 13 17917994940629732566 17492 54 18339364054554829629 18981168 100 17241328113021981161 192875 21 18201710743765587029 19930381 70 17550388874748983525 20465049 17 18335426725365087237 20600515 1 18198035042012990674 20691752 17 17912915102868350979 20775438 99 16837080650754088551 23419403 2 16606065702678650843 23559900 14 18200864180036563765 238 59 18408881833005149293 2818148 4 18197240219776405755 3493558 16 17560787828402868944 350125 39 18339371863121917135 35225 105 15432852581862939337 57527295 17 18114189661603713206 70251023 43 18195815286882683731 7226269 152 18259989258675114940 9981440 41 17691677209951136856 > 601.63 7.24 3.59 2.26 0.11 1.66 0.45 0.5 -4.19 0.01 0.33 0.06 -0.36 -0.23 > 1322.043 > 317.1 > 2 5 10 $$$$