4530305 -OEChem-04252405493D 60 63 0 0 0 0 0 0 0999 V2000 -4.0577 0.3599 -1.7997 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5090 3.0969 0.8908 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8108 -0.4237 2.1403 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5227 -0.5971 -0.1123 N 0 3 0 0 0 0 0 0 0 0 0 0 2.4010 2.2805 -1.0877 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0522 0.7883 1.1998 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8463 -1.8350 -0.9148 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8508 -0.9258 1.1999 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7589 -2.7411 -0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7600 -1.8285 2.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1495 -3.0870 1.2534 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7204 0.3900 -0.9147 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6001 1.6888 -0.1281 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7558 2.7284 -0.8581 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3517 2.4964 -0.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0487 1.9621 -0.5509 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1346 1.0828 0.1306 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8703 1.6227 0.4442 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4604 0.9270 -1.2314 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2806 1.7875 -1.8872 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0019 1.6714 2.3698 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5309 1.2787 -2.2267 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9571 -0.2900 1.2589 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8577 -1.4189 0.3083 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9636 -1.2551 -1.0744 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9859 2.8160 2.2439 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7578 -2.7064 0.8548 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9589 -2.3830 -1.9048 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7459 -3.8235 0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8487 -3.6621 -1.3583 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4200 -0.1425 0.1074 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8996 -2.3268 -1.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3461 -1.5120 -1.8339 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8888 -1.4006 0.9780 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6962 -0.0162 1.7792 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9564 -3.6618 -0.6613 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7268 -2.2472 0.0509 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2556 -2.1089 2.9530 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6673 -1.2795 2.3036 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2538 0.5584 -1.8565 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7488 -0.0703 -1.1231 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2615 -3.7138 1.1051 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8622 -3.6755 1.8419 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5968 2.1047 0.0616 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1171 1.5460 0.8407 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1921 2.9559 -1.8366 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7301 3.6573 -0.2781 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2469 1.7320 -1.9268 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5327 1.7110 1.4718 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3859 2.0686 -2.6968 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0146 2.0671 2.6014 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2779 1.0836 3.2547 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7772 1.1717 -3.2814 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7394 3.4534 1.3883 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0084 2.4504 2.1029 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9689 3.4357 3.1458 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6895 -2.8522 1.9301 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0330 -2.2805 -2.9851 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6636 -4.8189 0.4469 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8425 -4.5315 -2.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 25 1 0 0 0 0 2 15 2 0 0 0 0 3 23 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 12 1 0 0 0 0 4 31 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 5 48 1 0 0 0 0 6 17 1 0 0 0 0 6 21 1 0 0 0 0 6 23 1 0 0 0 0 7 9 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 10 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 11 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 11 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 13 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 14 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 16 1 0 0 0 0 16 18 2 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 18 49 1 0 0 0 0 19 22 1 0 0 0 0 20 22 2 0 0 0 0 20 50 1 0 0 0 0 21 26 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 53 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 27 2 0 0 0 0 25 28 2 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 27 29 1 0 0 0 0 27 57 1 0 0 0 0 28 30 1 0 0 0 0 28 58 1 0 0 0 0 29 30 2 0 0 0 0 29 59 1 0 0 0 0 30 60 1 0 0 0 0 M CHG 1 4 1 M END > 4530305 > 1 > 1 34 82 27 56 86 78 68 36 11 83 89 18 73 37 91 33 93 3 53 6 75 87 23 95 67 43 74 85 52 13 32 72 58 14 46 65 48 19 28 21 69 39 50 20 63 42 70 79 88 80 35 4 16 26 64 31 9 17 7 77 94 90 81 15 5 49 40 45 66 38 41 60 59 92 22 24 10 71 8 30 62 55 12 57 2 29 47 84 61 25 44 54 51 76 > 34 1 -0.2 12 0.5 14 0.3 15 0.54 16 0.09 17 0.12 18 -0.15 19 0.1 2 -0.57 20 -0.15 21 0.3 22 -0.15 23 0.54 24 0.09 25 0.1 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 0.45 4 -0.96 48 0.37 49 0.15 5 -0.73 50 0.15 53 0.15 57 0.15 58 0.15 59 0.15 6 -0.48 60 0.15 7 0.5 8 0.5 > 8.6 > 9 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 5 donor 6 16 17 18 19 20 22 rings 6 24 25 27 28 29 30 rings 6 4 7 8 9 10 11 rings 7 1 6 17 19 23 24 25 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0045208100000001 > 93.4715 > 45.689 > 10074138 170 17631181779153203865 10305334 12 18200037209748345711 10622 236 18340203110707457863 10928967 22 18187929439606952330 12107183 9 18267603320024944408 12174731 88 18337673010193448930 12422481 6 17632300017423179478 13383661 66 17248377219734162531 14848178 5 18338226167631387140 14950920 106 18273215296476873136 15163728 17 10665220424191987720 15320291 9 18048312538300622954 16728300 4 18263944232122934875 16991981 162 12107778593117729207 18393751 57 11240001200401753645 19246450 95 17910409294041061497 20691028 202 9078575718743571527 20775530 9 17967813813211828008 21458453 9 17987495118826157434 21599406 157 16008468746423482374 21792965 215 12246857022662122871 249057 25 9222952500745815756 25019877 29 13561962109237712485 25222932 49 18268147733832303092 2748736 6 10375571678684009802 2838139 119 9223227447656670460 44062 13 17969213461117251196 484985 159 18338792308740507605 6201460 15 18267862977079825510 6636798 310 17987501762201898422 9981440 41 16414643649092712445 > 594.55 16.17 4.82 2.31 27.58 2.47 -0.53 14.73 -3.27 -0.01 -0.08 -2.3 -0.53 -3.5 > 1248.179 > 334.7 > 2 5 10 $$$$