4180001 -OEChem-05092402553D 49 52 0 1 0 0 0 0 0999 V2000 3.8277 2.2571 -0.9420 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2976 -1.2115 1.5227 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3329 1.2229 2.1135 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8505 0.5061 0.0194 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4748 0.9083 0.1364 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2126 1.1145 -0.1662 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5388 2.7877 -0.6048 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1775 0.0007 -0.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4588 1.7088 -0.7172 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5780 0.6592 -0.6633 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5500 3.4756 0.7590 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0488 -0.1759 0.9199 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4508 0.0546 0.3671 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2789 0.4221 1.1912 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6538 -1.1343 -0.2452 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3897 0.2363 -0.6683 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8977 -1.0279 -0.9135 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7552 -2.2534 -0.1966 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6650 2.2192 0.5743 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5688 0.9392 -1.0514 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7777 2.8771 0.2107 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7546 2.2050 -0.6303 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2461 -2.3864 -1.1587 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8838 -3.2080 0.8125 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1185 -3.4739 -1.1117 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0112 -4.2952 0.8597 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9900 -4.4282 -0.1024 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3092 1.4103 0.8845 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3254 3.5596 -1.3534 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1250 -0.3453 -1.3546 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4355 -0.8579 0.3136 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4926 2.1019 -0.3956 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3567 1.3990 -1.7644 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5429 0.4009 -1.7275 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3097 1.4678 -0.5607 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9365 -0.2092 -0.1023 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3807 4.1863 0.8208 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6132 4.0164 0.9275 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6756 2.7638 1.5806 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3851 -1.7881 -1.5098 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9127 2.6968 1.1862 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3060 0.4499 -1.6787 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9660 3.8980 0.5203 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6444 2.7582 -0.9108 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3598 -1.6525 -1.9532 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6583 -3.1190 1.5707 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8988 -3.5766 -1.8600 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1108 -5.0378 1.6458 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6699 -5.2742 -0.0654 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 12 2 0 0 0 0 3 14 2 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 5 16 1 0 0 0 0 5 19 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 28 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 14 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 17 2 0 0 0 0 16 20 1 0 0 0 0 17 40 1 0 0 0 0 18 23 2 0 0 0 0 18 24 1 0 0 0 0 19 21 2 0 0 0 0 19 41 1 0 0 0 0 20 22 2 0 0 0 0 20 42 1 0 0 0 0 21 22 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 23 25 1 0 0 0 0 23 45 1 0 0 0 0 24 26 2 0 0 0 0 24 46 1 0 0 0 0 25 27 2 0 0 0 0 25 47 1 0 0 0 0 26 27 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 M END > 4180001 > 0.8 > 1 21 2 24 13 31 11 10 30 41 40 55 20 48 39 44 32 25 53 12 23 42 47 8 16 46 22 43 4 3 52 51 7 50 45 27 5 38 36 15 26 33 18 37 29 34 14 6 54 17 19 28 9 49 35 56 > 35 1 -0.56 12 0.63 13 -0.24 14 0.65 15 -0.05 16 -0.2 17 -0.15 18 0.05 19 -0.18 2 -0.57 20 -0.11 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.57 4 -0.66 40 0.15 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 0.33 6 0.28 7 0.28 8 0.3 9 0.3 > 5.2 > 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 cation 5 5 13 15 16 17 rings 6 1 4 6 7 8 9 rings 6 18 23 24 25 26 27 rings 6 5 16 19 20 21 22 rings > 27 > 0 > 2 > 0 > 0 > 0 > 1 > 1 > 003FC82100000001 > 71.8283 > 40.7 > 11370993 70 18412823620465435708 12054548 360 17259345999213796906 12156800 1 15623363681892107950 12173636 292 18266452294774755885 12293681 160 17989207036185531288 12788726 201 17611461226475623226 133893 2 17911535206953468651 13540713 5 17914044297558629733 13690498 29 17690309383621785092 138480 1 17833550089705714599 14713325 29 18190753105172400931 15082195 135 18050256226151088709 15163728 17 18261974971525200564 15439362 3 18192714445032484436 15463212 79 18263915704222225336 15475509 35 11886238120445530861 15664445 248 17550675413471875511 167882 2 18193561069059828782 1813 80 17545591263156971147 20645476 183 18336819904923161510 20691752 17 17614003993376157147 20775438 99 16402211818740957615 21304303 282 17691362663272475108 2255824 54 18051126991650967943 22907989 373 17831602115862490870 23366157 5 18119243957384145195 23419403 2 17539455009005626667 23559900 14 18059857329040229600 244849 19 17536345569016516521 25147074 1 17771899442925559265 3298306 158 18412830174654049302 4017518 198 18059855031544521918 4280585 95 17623856721262533246 4409770 3 18121500416741740767 469060 322 16895409871028939816 474 4 18264482897798572263 532947 4 18267310828709612238 6138700 20 18196094340104247646 9981440 41 18409164428714987139 > 528.08 7.9 5.42 1.27 0.57 4.95 -0.29 -8.66 2.87 1.58 -0.27 0 0.1 -0.16 > 1161.547 > 284.4 > 2 5 10 $$$$