1154253 -OEChem-05122417363D 51 54 0 0 0 0 0 0 0999 V2000 6.3202 0.3313 -0.3374 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.9783 -1.1005 -0.6398 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3844 0.7578 -0.1364 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8977 2.3563 0.3512 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3615 0.6721 0.0004 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1425 -1.9236 -0.2265 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3226 -3.0936 -1.1991 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0659 -2.4135 1.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7854 -4.1400 -1.0776 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1726 -3.4622 1.3228 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9485 -4.6237 0.3598 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1451 0.1993 -0.2709 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2509 1.1897 0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1817 2.0809 0.2461 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1746 1.0574 0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6433 0.1926 -0.3237 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3432 2.8815 0.4509 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8491 0.6609 1.1801 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8978 1.3255 -1.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7319 0.9555 -0.1279 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5663 2.3450 0.2725 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9570 0.8013 0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2381 0.5330 1.1726 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2868 1.1976 -1.1495 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0144 -0.2908 0.8647 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1709 1.5104 -0.8615 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0802 -1.3761 -0.2885 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3639 -2.7280 -2.2324 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2858 -3.5800 -0.9967 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8718 -2.8571 1.5693 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2933 -1.5788 1.8830 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5495 -4.9937 -1.7236 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7361 -3.7314 -1.4389 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 -2.9986 1.1185 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2135 -3.8412 2.3504 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0518 -5.1791 0.6614 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7911 -5.3217 0.4209 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7832 -1.6211 -0.9763 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7054 -0.8476 -0.6195 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2288 3.9177 0.7494 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3051 0.4549 2.0990 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3905 1.6328 -2.0537 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4523 2.9523 0.4278 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7300 0.2348 2.0941 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8156 1.4022 -2.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4739 -1.2440 0.8843 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0288 -0.5119 0.5141 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0959 0.0966 1.8856 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2128 1.5365 -0.5227 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1683 1.1285 -1.8878 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8143 2.5466 -0.8631 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 6 1 0 0 0 0 2 12 1 0 0 0 0 2 38 1 0 0 0 0 3 12 1 0 0 0 0 3 14 1 0 0 0 0 3 16 1 0 0 0 0 4 13 1 0 0 0 0 4 14 2 0 0 0 0 5 22 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 27 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 13 2 0 0 0 0 13 15 1 0 0 0 0 14 17 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 20 2 0 0 0 0 16 39 1 0 0 0 0 17 21 2 0 0 0 0 17 40 1 0 0 0 0 18 23 1 0 0 0 0 18 41 1 0 0 0 0 19 24 2 0 0 0 0 19 42 1 0 0 0 0 20 21 1 0 0 0 0 21 43 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 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 > 1154253 > 0.8 > 1 14 10 13 16 3 15 7 9 8 5 6 4 12 11 2 > 29 1 -0.14 12 -0.07 13 0.17 14 0.14 15 0.05 16 -0.18 17 -0.11 18 -0.15 19 -0.15 2 -0.85 20 0.14 21 -0.15 22 0.1 23 -0.15 24 -0.15 25 0.37 26 0.37 3 0.33 38 0.4 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.84 6 0.37 > 5.2 > 8 1 2 cation 1 2 donor 1 5 cation 3 3 4 14 cation 5 3 4 12 13 14 rings 6 15 18 19 22 23 24 rings 6 3 14 16 17 20 21 rings 6 6 7 8 9 10 11 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00119CCD00000001 > 75.8811 > 40.714 > 10411042 1 17618784656796052599 10906281 52 17749973076011823013 1100329 8 18341328994093509128 11421498 54 17346046580210274737 11488393 25 18265342706969710827 11719270 70 18411130316766134235 11991303 11 18190189060334557534 12160290 23 17763776537758868735 12236239 1 17275387616271149073 12553582 1 17331692241029879471 12592029 89 18336260163288841441 12730499 353 18335987493644174105 12788726 201 17763164144427006618 13083527 12 18048025273137466698 13140716 1 18411133670950878682 13540713 4 17698450159256629408 138480 1 17907016179545289543 13911987 19 18337122236314147380 14790565 3 18338516468734534917 14866123 147 18338513170484962354 14955137 171 18194110812231895426 15664445 248 17764308336963585487 15775530 1 17537989273800539172 15849732 13 17821733849428672412 15927050 60 18411416250204533782 16728300 4 17535160295645187442 17138139 8 17557675218422016647 18915476 22 18263912255738014005 19427546 20 17761219108848321828 19591789 44 18410572924563872702 20028762 73 18200874079678361351 20197701 30 18411418457431829059 20567600 347 18333454231184785771 20642791 13 17836072747843110124 21033648 29 18337938078464141144 21033650 10 16771582592711212760 21049683 118 18054479633993909976 21054139 6 18200583804903972311 21197605 99 18265624358699625955 21344244 181 18059872653056482286 21344244 246 18270964540203643382 21421861 104 18053393106453286841 21521721 280 18342182214810974825 21781051 124 18189075207889931842 22224240 67 18411981407839106353 2260408 40 18118152233138745553 22956985 138 17824539669389682082 23558518 356 17468750140845795200 23559900 14 17975967675384488795 23569943 247 17200256750337914926 238918 7 18191607426055615795 249057 3 18334582378362026244 3178227 256 18410301306278630985 3298306 158 18335137566159043102 335352 9 18413672427064134428 3383291 50 18340770335198207378 340366 18 18115595975598689892 38695281 34 18342173358588104879 404807 14 14830264882589878364 4058900 60 18336837407078507497 4340502 62 18341621438411386313 5265222 85 18262247732604474932 550186 7 16516782811117784501 59755656 215 18261393312995067021 59755656 520 18340764944011086964 6138700 20 18339366249974110126 6669772 16 18342179947369091942 6679774 75 18115288017832832578 7399639 24 18261384542883306717 81228 2 17688014732096577472 > 517.01 11.25 4.75 1.16 6.01 7.49 0.04 -9.16 -0.44 -3.32 0.05 0.69 0.5 0.66 > 1110.119 > 288 > 2 5 10 $$$$