44715324 -OEChem-05102415523D 74 77 0 1 0 0 0 0 0999 V2000 0.9421 2.5920 0.6187 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9203 2.2364 -2.3477 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4302 -1.7002 1.2138 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0647 -1.0761 2.3533 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6047 3.0077 2.7924 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2462 -3.0374 0.7852 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7546 -1.0999 0.7554 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0699 0.4132 0.0337 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4773 1.1482 0.1737 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2090 0.0356 -1.4786 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5054 -0.0039 0.1983 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7311 2.2516 -0.8950 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0330 1.1856 0.8520 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0379 1.1882 -2.4760 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3847 -0.9099 0.7595 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4280 1.7517 -2.2969 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7292 0.2507 1.0721 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0935 2.9354 -0.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5534 -0.6068 -1.7625 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4704 0.7898 0.6379 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2863 1.7671 -3.3304 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8116 -0.7644 0.8226 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8137 -1.9215 -1.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1137 -0.1492 1.3485 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1634 -2.5521 -1.9124 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5121 -0.6569 1.0983 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2582 3.3872 1.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3722 -1.8215 -1.2865 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7795 -0.5259 -0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8471 -1.9436 1.5667 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3744 -1.9333 0.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5092 0.3580 0.5435 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1187 4.8279 1.2933 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6790 -2.4270 -1.8023 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7832 -1.4666 -0.3845 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8505 -2.8844 1.3353 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8186 -2.6459 0.3596 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5051 1.6318 1.1626 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5345 -0.7319 -1.7506 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7929 -0.2960 -0.8184 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0075 3.0549 -0.7091 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7916 0.9975 1.9092 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0826 0.7927 -3.4937 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1752 -1.9596 1.0922 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4562 0.2362 2.1365 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1562 1.2424 0.9086 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9261 2.2786 -0.9964 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1586 3.8219 -1.3710 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2319 3.2791 0.3016 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3580 0.0624 -2.0547 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9894 1.2893 -0.1756 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2945 2.1544 -3.2462 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9978 1.3854 -4.3048 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7037 2.9190 -3.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0059 -2.6041 -1.4336 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5672 -0.6394 2.1521 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1195 -3.5758 -1.5179 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3055 -2.6526 -2.9961 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3523 -0.7715 -1.5839 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7617 0.3877 -0.7411 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1070 -2.1399 2.3376 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2090 0.7940 -0.4129 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6583 1.1809 1.2532 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4919 -0.1071 0.4011 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0830 5.0367 1.0137 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3855 5.4610 2.1443 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7945 5.0550 0.4649 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7475 -3.4939 -1.5625 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5459 -1.9328 -1.3514 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7561 -2.3172 -2.8891 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5366 -1.2812 -1.1444 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8796 -3.8016 1.9162 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4410 -1.6890 2.7792 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6002 -3.3783 0.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 27 1 0 0 0 0 2 14 1 0 0 0 0 2 54 1 0 0 0 0 3 15 2 0 0 0 0 4 26 1 0 0 0 0 4 73 1 0 0 0 0 5 27 2 0 0 0 0 6 31 2 0 0 0 0 7 11 1 0 0 0 0 7 15 1 0 0 0 0 7 44 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 15 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 38 1 0 0 0 0 10 14 1 0 0 0 0 10 19 1 0 0 0 0 10 39 1 0 0 0 0 11 17 1 0 0 0 0 11 40 1 0 0 0 0 12 16 1 0 0 0 0 12 18 1 0 0 0 0 12 41 1 0 0 0 0 13 20 1 0 0 0 0 13 42 1 0 0 0 0 14 16 1 0 0 0 0 14 43 1 0 0 0 0 16 21 2 0 0 0 0 17 22 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 23 2 0 0 0 0 19 50 1 0 0 0 0 20 24 2 0 0 0 0 20 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 29 2 0 0 0 0 22 30 1 0 0 0 0 23 25 1 0 0 0 0 23 55 1 0 0 0 0 24 26 1 0 0 0 0 24 56 1 0 0 0 0 25 28 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 26 31 1 0 0 0 0 26 32 1 0 0 0 0 27 33 1 0 0 0 0 28 31 1 0 0 0 0 28 34 1 0 0 0 0 28 59 1 0 0 0 0 29 35 1 0 0 0 0 29 60 1 0 0 0 0 30 36 2 0 0 0 0 30 61 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 33 65 1 0 0 0 0 33 66 1 0 0 0 0 33 67 1 0 0 0 0 34 68 1 0 0 0 0 34 69 1 0 0 0 0 34 70 1 0 0 0 0 35 37 2 0 0 0 0 35 71 1 0 0 0 0 36 37 1 0 0 0 0 36 72 1 0 0 0 0 37 74 1 0 0 0 0 M END > 44715324 > 0.8 > 1 10 22 11 4 19 2 23 5 16 20 24 8 12 15 13 21 18 9 17 7 3 14 6 > 47 1 -0.43 10 0.14 11 0.3 12 0.14 13 0.42 14 0.42 15 0.57 16 -0.28 17 0.14 19 -0.29 2 -0.68 20 -0.29 21 -0.3 22 -0.14 23 -0.29 24 -0.29 25 0.14 26 0.48 27 0.66 28 0.06 29 -0.15 3 -0.57 30 -0.15 31 0.45 33 0.06 35 -0.15 36 -0.15 37 -0.15 4 -0.68 44 0.37 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 54 0.4 55 0.15 56 0.15 6 -0.57 60 0.15 61 0.15 7 -0.73 71 0.15 72 0.15 73 0.4 74 0.15 8 0.06 > 5.6 > 11 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 donor 5 7 8 9 11 15 rings 6 22 29 30 35 36 37 rings 6 8 9 10 12 14 16 rings > 37 > 8 > 1 > 2 > 0 > 0 > 1 > 4 > 02AA4D3C00000001 > 109.0881 > 56.001 > 11445158 3 18270671103642793044 11607047 403 17902794394423996885 11763715 3 17768850543708679422 12293681 4 17983574104935953401 12422481 6 16199876033605290945 12623949 98 18267311000529396307 12788726 201 17023195881271547942 13636023 51 18120931969430186721 13782708 43 18408884023185301843 14068700 675 17749104500458674629 14955137 171 17918274229552648248 15183329 4 15140963959022771807 1813 80 17967536787098829031 23419403 2 18337656585932437101 23559900 14 17749668618938729667 244849 19 18270946986793448261 3380486 145 17130403736800114024 4340502 62 16558756753924735303 513532 50 17678466487364043525 > 721.25 13.22 4.36 2.65 11.79 3.34 1.34 -15.24 -3.33 -0.8 -0.95 -1.13 1.12 3.53 > 1529.522 > 395.8 > 2 5 10 $$$$