44202199 -OEChem-04252408413D 44 48 0 0 0 0 0 0 0999 V2000 -0.9210 2.8929 0.1346 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.4293 -0.7739 -0.2100 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9808 1.5661 -0.0954 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6366 2.5247 0.3124 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8437 -4.4258 0.3442 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8339 -4.8834 -0.5285 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9804 0.5350 -0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3260 1.8954 0.0352 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5547 0.3628 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1288 1.5518 0.0903 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3234 0.0168 -0.1316 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0154 -0.4322 -0.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6362 1.3480 -0.0664 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6691 2.3314 0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5527 1.8023 0.1476 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4770 0.2159 -0.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2757 1.9910 -1.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2024 1.8556 1.3808 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1066 -0.9078 -0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6483 2.2328 -0.9751 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5750 2.0973 1.4361 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2979 2.2859 0.2582 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3208 -3.2409 -0.1414 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6608 -1.9729 -0.0906 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5501 -3.5486 -0.6750 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -5.3827 0.0889 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4201 -4.6488 1.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3137 2.7114 -0.9298 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7938 -1.4937 -0.1698 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9268 3.3836 0.0699 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0716 0.1206 -1.1019 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1250 0.0209 0.6763 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7838 1.9514 -1.9996 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6540 1.7097 2.3085 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1484 2.3702 -1.9277 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0757 2.1379 2.3996 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2493 -2.8807 -1.1583 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6585 -6.4187 0.3722 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4475 -4.0393 1.9134 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2243 -4.3627 0.3240 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5145 -5.7060 1.2677 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3689 2.8904 -0.6990 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9472 3.5979 -1.4584 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2707 1.8102 -1.5508 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 2 16 1 0 0 0 0 3 13 1 0 0 0 0 3 16 1 0 0 0 0 4 22 1 0 0 0 0 4 28 1 0 0 0 0 5 23 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 25 1 0 0 0 0 6 26 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 2 0 0 0 0 8 14 2 0 0 0 0 9 10 2 0 0 0 0 9 19 1 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 12 29 1 0 0 0 0 13 14 1 0 0 0 0 14 30 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 17 20 1 0 0 0 0 17 33 1 0 0 0 0 18 21 2 0 0 0 0 18 34 1 0 0 0 0 19 24 3 0 0 0 0 20 22 2 0 0 0 0 20 35 1 0 0 0 0 21 22 1 0 0 0 0 21 36 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 25 37 1 0 0 0 0 26 38 1 0 0 0 0 27 39 1 0 0 0 0 27 40 1 0 0 0 0 27 41 1 0 0 0 0 28 42 1 0 0 0 0 28 43 1 0 0 0 0 28 44 1 0 0 0 0 M END > 44202199 > 0.6 > 1 2 > 35 1 -0.08 10 -0.01 11 0.08 12 -0.15 13 0.08 14 -0.15 15 0.05 16 0.56 17 -0.15 18 -0.15 19 -0.02 2 -0.36 20 -0.15 21 -0.15 22 0.08 23 -0.13 24 -0.02 25 0.08 26 0.04 27 0.26 28 0.28 29 0.15 3 -0.36 30 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.36 5 0.05 6 -0.57 8 0.04 9 0.02 > 2.6 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 5 6 26 cation 5 1 7 8 9 10 rings 5 2 3 11 13 16 rings 5 5 6 23 25 26 rings 6 15 17 18 20 21 22 rings 6 7 8 11 12 13 14 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 02A278D700000001 > 65.9596 > 45.891 > 10050765 1 18267584594922120421 10074138 170 17693625497236874728 102385 1 18050564045533987253 107951 10 18270405022281714158 11045515 52 17470174656684642742 11135926 11 18410567410374367885 11719270 70 18409721876704460593 11763715 3 17330862126952247510 11963148 33 18263917920980082699 12058002 1 17460060446737349741 12107183 9 17623297070466260017 12236239 1 17822004358806009616 12293681 25 18042147422083801659 12597179 24 18261397788314190099 12788726 201 17251747253217010634 12839892 36 18338217354311127185 12969540 37 18192147084179253111 13540713 4 18043249047084056093 13540713 5 17986393292163873721 13692114 37 18051119591469841923 138480 1 18050848815024121446 13968360 50 18408316709528828821 14028597 1 17703799080633616064 140371 6 17337593341516601693 14394314 77 17472981697070362603 14790565 3 18338799025805964928 14863182 85 18335704961456779197 14866123 147 18123467456276861074 15042514 8 17832710449464128346 15230672 131 18336550517255286518 15439362 3 18337110055934211725 15775530 1 17681251292603896965 15927050 60 18341893038789480599 16090146 7 18196115406660553512 16719943 64 18266739263278381794 18681886 176 18117274967908109416 19311894 1 17049908804127069783 20028762 73 17839461425616825463 20505436 4 17822848827381841968 20567600 347 18410012160500586404 20600515 1 17048798885502468164 21033648 29 18127963320452172792 21796203 349 17548457750290250707 22849339 104 18050589614201528244 22956985 138 18192142703365722570 23366157 5 18190464857058326209 23559900 14 18051119312280610593 23598288 3 17537730171782810584 249999 5 18340202999022113699 283562 15 18343591741199492889 3421961 26 18267863887627559755 4017518 198 18339651135408048998 4409770 3 17904202877277204670 5265222 85 18194969771225874844 5385378 56 18412270514962224161 59755656 215 18412265038340942501 59755656 520 18337946917484964700 6376802 90 17967524637759832021 6669772 16 18413393150683255646 6679774 75 18261657226442011690 6898599 12 17758407648941898228 70251023 43 18120659029117664065 79837 15 18193556898535853867 9658208 31 18127122211721647952 9981440 41 18335707190750131771 > 552.51 11.79 7.1 0.94 7.69 14.79 0.14 -11.15 -1.68 -8.66 0.32 -0.91 -0.26 0.3 > 1228.742 > 300.9 > 2 5 10 $$$$