59664141 -OEChem-04232405493D 43 46 0 0 0 0 0 0 0999 V2000 4.5629 1.5009 -0.8242 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9113 -1.3017 -0.7816 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4451 0.3892 0.1228 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4314 -0.3634 0.9533 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2651 0.7236 0.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0858 -0.2356 -0.1506 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8662 -0.0271 -0.0622 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4024 -0.3471 -0.1981 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7200 0.5253 0.2999 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3082 0.0807 -0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8777 -1.2068 -0.7632 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6840 0.8398 0.5062 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2680 -1.1026 -0.7189 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0741 0.9440 0.5504 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0260 0.6813 -0.4234 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7564 -0.2862 0.5493 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9126 1.3366 0.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0942 -1.0715 -0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3192 0.8801 -0.9330 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8204 -1.0814 1.0272 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3027 1.4401 0.0888 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4844 -0.9681 0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0886 0.2878 0.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3543 0.0799 -0.4431 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1104 -0.8888 0.5243 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1880 -0.8290 0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0463 0.6993 1.5515 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9647 1.7042 0.0898 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4346 -2.0499 -1.2864 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1058 1.6106 1.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8430 -1.8657 -1.2362 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4956 1.7812 1.1001 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3431 2.2617 0.0236 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6669 -2.0705 -0.0421 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5170 1.6345 -1.6883 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6411 -1.8410 1.7828 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7686 2.4211 0.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0347 -1.9028 0.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3628 0.2175 -0.8242 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9279 -1.5020 0.8934 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2489 -0.5610 0.1472 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9788 -1.4393 0.9921 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0334 -1.3827 -0.8253 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 15 1 0 0 0 0 2 8 2 0 0 0 0 3 23 1 0 0 0 0 3 26 1 0 0 0 0 4 9 2 0 0 0 0 4 16 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 6 8 1 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 7 10 1 0 0 0 0 7 13 2 0 0 0 0 7 14 1 0 0 0 0 10 17 2 0 0 0 0 10 18 1 0 0 0 0 11 13 1 0 0 0 0 11 29 1 0 0 0 0 12 14 2 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 15 16 1 0 0 0 0 15 19 2 0 0 0 0 16 20 2 0 0 0 0 17 21 1 0 0 0 0 17 33 1 0 0 0 0 18 22 2 0 0 0 0 18 34 1 0 0 0 0 19 24 1 0 0 0 0 19 35 1 0 0 0 0 20 25 1 0 0 0 0 20 36 1 0 0 0 0 21 23 2 0 0 0 0 21 37 1 0 0 0 0 22 23 1 0 0 0 0 22 38 1 0 0 0 0 24 25 2 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 M END > 59664141 > 0.8 > 1 52 15 38 35 47 14 19 36 7 25 53 23 21 32 45 27 49 26 43 42 2 17 5 39 4 22 16 44 29 34 6 8 50 10 51 18 48 11 30 3 9 40 37 13 41 24 46 20 12 31 33 28 > 36 1 -0.08 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.04 16 0.23 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.08 24 -0.15 25 -0.15 26 0.28 29 0.15 3 -0.36 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 5 0.24 6 0.09 8 0.42 9 0.2 > 5 > 7 1 2 acceptor 1 3 acceptor 1 4 acceptor 5 1 4 9 15 16 rings 6 10 17 18 21 22 23 rings 6 15 16 19 20 24 25 rings 6 6 7 11 12 13 14 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 038E670D00000001 > 82.8835 > 35.595 > 10 15 18407761443588566843 10050765 1 18052540971597642737 10299344 5 18260266347957304034 10319688 140 15410069352795381204 11135926 11 17917985062864277135 11315181 36 17821450171386783625 11524674 6 16988841704722777239 11719270 70 18202565056038008214 12089408 11 18333732416501254185 12166972 35 18260268568598600660 12236239 1 18334294275648987848 13533116 47 17241036627114762216 14118638 360 16630255705681721250 14123256 10 17418376887317652833 14202775 3 18408327687614047859 14251764 18 18334294271169306876 14251764 46 18272652354722885886 14294032 229 17986123919561426808 14933364 13 18040434395372833148 15131766 46 17754182195438402748 15183329 4 17988929963713679352 15198563 99 15141232183729781670 15301273 46 15430033244991378894 15328684 2 18265044734981230825 15419008 47 16630521813286917480 15461852 350 18342730841707386047 15510794 2 14045739344637223957 1577012 14 18339640140043558774 15840311 113 18186806911703241748 15849732 13 15430037664518339146 15927050 60 18342453759644858519 16120349 18 17385726928507499044 18335252 98 18343588438965013327 19301679 30 18266455400848753778 19611394 137 18189909784818588627 20281389 69 18410008845134441720 20771845 171 18339094722611266750 21095086 128 17603865602498067811 21150785 3 10664101155482339879 21267235 1 18344148102635301104 21315763 28 18334575750457159837 21792934 111 18131342020799522424 21792961 116 18201720626712175153 22224240 67 15936129672722843544 232437 2 18335421288458931371 23516275 137 17969515813561431666 249057 3 15769771381412487500 3004659 81 18413670232177648848 335352 9 18202281428649263581 33684 2 18410855460133436563 34797466 226 14490197094829059878 3545911 37 17917992775934267990 397830 11 15286222711762743085 4073 2 17603873359763042138 4325135 7 18410012139347529485 4339292 15 17202755034425291695 44802255 64 16298651855933226835 5283156 175 18410575080990616888 5758199 1 17458344138949949395 59755656 215 17704076170886365374 59755656 520 18040992972981501595 67123 10 18186521016139104656 8209 1 18410575088958052705 > 522.2 29.11 1.37 0.88 4.55 0.1 0.02 -1.43 -1.07 0.22 0.09 -0.95 -0.04 -1.23 > 1143.375 > 284.4 > 2 5 10 $$$$