17758879 -OEChem-04262419263D 63 67 0 0 0 0 0 0 0999 V2000 -1.8081 0.4128 2.0462 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2158 -0.0563 2.6932 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3906 -2.0432 -0.2936 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0126 6.2743 -0.2618 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1302 -2.1823 -0.9950 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2286 0.3105 1.6286 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8121 0.2380 -0.7929 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2838 -0.1458 0.3271 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8176 -1.2126 -0.3122 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1743 0.0757 0.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2852 -1.4314 -0.3074 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1249 0.8103 1.1085 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9172 0.4851 0.4246 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1986 0.4464 -0.7714 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8683 0.1024 1.6713 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0943 2.2491 0.7480 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8740 -2.1899 0.7044 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0760 -0.8787 -1.3147 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8528 -3.0467 -0.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2979 0.6931 0.4317 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8871 0.6207 -1.9762 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2535 -2.3955 0.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4556 -1.0842 -1.3102 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0443 -1.8427 -0.2982 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3079 3.2184 1.7280 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8526 2.6324 -0.5712 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9723 0.8653 -0.7757 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2680 0.8293 -1.9785 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8574 -3.5078 -1.3608 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8312 -3.4485 0.8255 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2797 4.5711 1.3888 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8245 3.9850 -0.9105 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0380 4.9544 0.0695 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8403 -4.3709 -0.8762 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8141 -4.3115 1.3102 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8186 -4.7727 0.4593 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1391 -1.4494 -1.3533 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7622 6.5957 -1.6291 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5141 -2.4412 -1.8989 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7529 0.3387 2.4981 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2765 -2.6253 1.5006 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6302 -0.2851 -2.1093 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8535 0.7223 1.3650 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3514 0.5946 -2.9220 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7066 -2.9861 1.5005 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0101 -0.6261 -2.1221 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4937 2.9379 2.7614 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7013 1.9014 -1.3606 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0461 1.0275 -0.7799 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7940 0.9634 -2.9193 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8857 -3.1994 -2.4028 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0630 -3.1084 1.5132 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4461 5.3219 2.1565 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6355 4.2127 -1.9540 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6231 -4.7289 -1.5383 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7977 -4.6241 2.3502 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5841 -5.4441 0.8369 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0740 -0.3563 -1.3287 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8532 -1.8605 -2.3275 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1902 -1.7106 -1.1924 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2329 6.2643 -1.9448 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5536 6.2148 -2.2835 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7766 7.6874 -1.7124 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 15 2 0 0 0 0 3 24 1 0 0 0 0 3 37 1 0 0 0 0 4 33 1 0 0 0 0 4 38 1 0 0 0 0 5 9 1 0 0 0 0 5 19 1 0 0 0 0 5 39 1 0 0 0 0 6 13 1 0 0 0 0 6 15 1 0 0 0 0 6 40 1 0 0 0 0 7 10 2 0 0 0 0 7 14 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 9 11 1 0 0 0 0 10 15 1 0 0 0 0 11 17 2 0 0 0 0 11 18 1 0 0 0 0 12 16 1 0 0 0 0 13 14 1 0 0 0 0 13 20 2 0 0 0 0 14 21 2 0 0 0 0 16 25 2 0 0 0 0 16 26 1 0 0 0 0 17 22 1 0 0 0 0 17 41 1 0 0 0 0 18 23 2 0 0 0 0 18 42 1 0 0 0 0 19 29 2 0 0 0 0 19 30 1 0 0 0 0 20 27 1 0 0 0 0 20 43 1 0 0 0 0 21 28 1 0 0 0 0 21 44 1 0 0 0 0 22 24 2 0 0 0 0 22 45 1 0 0 0 0 23 24 1 0 0 0 0 23 46 1 0 0 0 0 25 31 1 0 0 0 0 25 47 1 0 0 0 0 26 32 2 0 0 0 0 26 48 1 0 0 0 0 27 28 2 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 29 34 1 0 0 0 0 29 51 1 0 0 0 0 30 35 2 0 0 0 0 30 52 1 0 0 0 0 31 33 2 0 0 0 0 31 53 1 0 0 0 0 32 33 1 0 0 0 0 32 54 1 0 0 0 0 34 36 2 0 0 0 0 34 55 1 0 0 0 0 35 36 1 0 0 0 0 35 56 1 0 0 0 0 36 57 1 0 0 0 0 37 58 1 0 0 0 0 37 59 1 0 0 0 0 37 60 1 0 0 0 0 38 61 1 0 0 0 0 38 62 1 0 0 0 0 38 63 1 0 0 0 0 M END > 17758879 > 1 > 1 60 59 31 66 50 6 40 29 14 57 15 67 52 45 11 3 43 54 32 12 38 33 20 24 16 8 10 55 42 5 7 56 64 51 53 49 37 61 28 47 36 46 13 17 23 58 21 39 48 62 63 44 4 65 9 19 34 26 25 41 2 18 27 35 22 30 > 57 1 -0.57 10 0.44 11 0.03 12 0.47 13 0.12 14 0.18 15 0.63 16 0.09 17 -0.15 18 -0.15 19 0.1 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.08 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 -0.15 31 -0.15 32 -0.15 33 0.08 34 -0.15 35 -0.15 36 -0.15 37 0.28 38 0.28 39 0.4 4 -0.36 40 0.37 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.6 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.55 7 -0.63 8 0.03 9 0.07 > 8 > 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 1 6 donor 1 7 acceptor 6 11 17 18 22 23 24 rings 6 13 14 20 21 27 28 rings 6 16 25 26 31 32 33 rings 6 19 29 30 34 35 36 rings 6 6 7 10 13 14 15 rings > 38 > 0 > 0 > 1 > 0 > 0 > 1 > 8 > 010EFA9F00000001 > 160.7229 > 66.006 > 10006869 2 18127137381698617633 10190108 129 18198369358131041539 10190206 1 18337690663030560812 102385 1 18122907525590178558 10675989 125 18339364170656025044 10930396 42 18054481846756811088 11421498 54 18409726265981669707 11578080 2 18115305558020008223 12058002 1 17532683211273731262 12788726 201 18334569140201603448 133893 2 18189055283605704826 13617811 41 18339360868052728844 13911987 19 18118139171235635590 14068700 675 17988646367234322345 14400156 413 18335967698335047509 14725015 67 18343013433138567104 14955137 171 18196096770601705547 15198563 99 18411425003052627645 15219462 58 17983824871291733808 15439362 3 17618781363325938500 15664445 248 18339644550394872037 20600515 1 17982994933027620720 21641784 216 18411147934574672988 22311459 1 18338515374119449447 23558518 356 18048313349542136851 24771750 20 17830743415241931565 266924 87 18411700946121236710 283562 15 18411989061301944720 3178227 256 18122917679415495787 3388396 114 18410867555062335014 350125 39 17764314938053889721 469060 322 18339658813928683969 5081480 168 18119792854489573693 5252454 2 17983879799639350464 > 743.6 10.34 8.38 1.89 4.81 10.65 -0.33 -6.69 4.71 2.29 1.03 -0.58 0.56 -1.2 > 1647.771 > 394.5 > 2 5 10 $$$$