72301 -OEChem-05042411153D 51 54 0 1 0 0 0 0 0999 V2000 4.5941 -1.3875 0.3725 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7035 2.0772 0.5027 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9767 -0.2287 -0.3788 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0184 0.9178 -0.1221 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3548 -1.3991 -0.1322 N 0 0 2 0 0 0 0 0 0 0 0 0 -0.3256 -0.1941 0.4028 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3496 1.0406 -0.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3667 -2.6248 0.2207 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8361 -0.1952 0.1763 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7439 -1.4642 0.3533 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7202 -2.6330 -0.4852 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4977 -1.3712 -0.2259 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8574 0.9995 -0.1935 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5262 -0.2081 0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6061 0.9509 0.4368 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9270 -0.2294 0.0944 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8864 -1.3651 -0.4243 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5989 2.1611 -0.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9895 0.9445 0.2499 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6286 -0.2107 -0.1876 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6564 0.9339 -0.1497 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9928 2.1275 -0.4239 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8835 -1.6525 1.7424 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2014 2.2468 1.8282 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4527 0.1275 -1.6754 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6881 0.6363 -1.3494 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1802 -0.1578 1.4933 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0202 1.9524 0.2685 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0486 1.1264 -1.2972 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4973 -2.7059 1.3082 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1927 -3.5094 -0.1078 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2373 -2.3087 -0.1434 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7634 -1.6431 1.4360 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2914 -3.5023 -0.1379 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5785 -2.7374 -1.5684 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1328 1.8614 0.7955 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3901 -2.2698 -0.7577 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0928 3.0985 -0.6644 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5545 3.0373 -0.6179 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3268 -2.6496 1.8113 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9752 -1.6323 2.3520 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6048 -0.9241 2.1261 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3755 2.2926 2.5451 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8829 1.4316 2.0914 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7527 3.1901 1.8690 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0708 -0.5690 -2.4285 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1580 1.1515 -1.9262 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5446 0.0699 -1.6673 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4527 1.3992 -2.0982 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4101 -0.3546 -1.7221 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7653 0.6500 -1.1628 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 23 1 0 0 0 0 2 19 1 0 0 0 0 2 24 1 0 0 0 0 3 20 1 0 0 0 0 3 25 1 0 0 0 0 4 21 1 0 0 0 0 4 26 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 27 1 0 0 0 0 7 13 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 11 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 12 1 0 0 0 0 9 15 2 0 0 0 0 10 14 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 12 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 17 2 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 16 1 0 0 0 0 15 19 1 0 0 0 0 15 36 1 0 0 0 0 16 21 2 0 0 0 0 17 20 1 0 0 0 0 17 37 1 0 0 0 0 18 22 2 0 0 0 0 18 38 1 0 0 0 0 19 20 2 0 0 0 0 21 22 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 M END > 72301 > 0.8 > 2 3 6 4 1 5 > 30 1 -0.36 10 0.41 11 0.14 12 -0.14 13 -0.14 14 -0.14 15 -0.15 16 0.08 17 -0.15 18 -0.15 19 0.08 2 -0.36 20 0.08 21 0.08 22 -0.15 23 0.28 24 0.28 25 0.28 26 0.28 3 -0.36 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.36 5 -0.81 6 0.41 7 0.14 8 0.27 9 -0.14 > 4.8 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 6 13 14 16 18 21 22 rings 6 5 6 7 10 13 14 rings 6 5 6 8 9 11 12 rings 6 9 12 15 17 19 20 rings > 26 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 00011A6D00000002 > 115.4297 > 45.748 > 10411042 1 17831009131752589730 10595046 47 18339642359745156404 10670039 82 18342740702019165937 10763959 59 17530961380228012597 10906281 52 18335436659730165194 11315181 36 18337957890767728808 12107183 9 18193837037872343402 12236239 1 18342457023686744145 12390115 104 18130803222042675009 12788726 201 18130794429749118512 13583140 156 17677057935501156699 13785724 45 17833550098892573362 14739800 52 17985814051104048264 14767858 380 18272072934598643639 14790565 3 18410295787240140113 14931854 50 18272647940071837157 15064981 194 18192164883014052567 15183329 4 18410573980914603772 15196674 1 18410011048146443154 15420108 30 16903854653153857920 15475509 8 18197798634629211838 1577012 14 18341051835168677193 17349148 13 18131350812728841216 18681886 176 18131069398588619456 20511986 3 18266160890028750822 21033648 29 16081363025833529423 21033650 10 17273444757633721833 21267235 1 18338807826219931935 21421861 104 17822279155909500010 21859007 373 17751891701889547621 23402539 116 18272650190033099173 23559900 14 18129377275430812136 23569917 315 18412260614968655039 25147074 1 18129091227052143027 3004659 81 18409730651913301574 335352 9 18408886252900608422 34797466 226 16773797047488106272 34934 24 18335419119310341394 350125 39 18410854369823751049 3545911 37 18410013272886566645 3633792 109 18262786394897216797 3680242 22 18263079929588498954 4073 2 17750238165539911498 4214541 1 18411139181378166548 474 4 18113901597513635001 5104073 3 18408041827115889138 543358 83 18334858338204673722 59755656 215 18341900684268227542 6328613 192 18263089962959442292 7226269 152 17846787277765066601 > 506.61 15.41 2.57 1.13 0.62 0.4 -0.17 -5.19 2.2 -0.33 -0.41 -0.43 -0.17 -2.46 > 1098.208 > 278.4 > 2 5 10 $$$$