10432698 -OEChem-04192407203D 52 55 0 0 0 0 0 0 0999 V2000 9.5803 1.2190 -0.4420 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5875 -1.2107 1.7881 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1502 2.8800 0.5060 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6459 1.8635 -0.1717 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9427 -1.0507 0.1419 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7119 -0.3357 0.7641 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3829 -2.8206 -0.5272 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8234 -0.1646 -0.2694 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7413 -2.4480 -0.8526 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2692 -1.6840 1.2891 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0687 -0.5171 -0.9141 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8268 -0.7725 1.8420 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0063 0.3794 -0.3039 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2251 -1.5045 -0.1898 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0928 -0.6069 0.8327 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3348 -0.6263 -0.1776 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5903 -1.1534 -0.5217 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1891 0.7288 0.1668 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6832 -0.2900 -0.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2981 1.5691 0.1702 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6296 -3.2110 -0.8378 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5464 1.0588 -0.1686 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2008 0.1659 -0.3107 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7968 0.5015 -1.5238 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9519 0.1540 0.8619 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1524 0.8275 -1.5645 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3076 0.4799 0.8212 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8667 3.7933 -0.5527 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9079 0.8165 -0.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3822 1.9590 1.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1652 -2.6386 0.9669 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9895 -1.8960 2.0887 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3950 -1.3527 -1.4525 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6495 0.0655 -1.6389 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3873 0.1271 2.2897 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3811 -1.2939 2.6282 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6711 0.7521 -1.0834 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5430 1.2612 0.1566 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2229 1.1459 0.4399 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3456 -0.0884 -1.1608 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6684 -0.6718 -0.7734 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7577 -4.2527 -1.1054 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2189 0.5137 -2.4443 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5358 -0.0654 1.8373 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6068 1.0880 -2.5170 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8830 0.4747 1.7435 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9180 3.5377 -1.0352 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7834 4.7967 -0.1263 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6759 3.7920 -1.2896 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7753 0.9788 1.3342 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2227 2.6396 0.8855 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7535 2.3621 1.8461 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 15 2 0 0 0 0 3 20 1 0 0 0 0 3 28 1 0 0 0 0 4 22 1 0 0 0 0 4 30 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 14 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 15 1 0 0 0 0 7 14 2 0 0 0 0 7 21 1 0 0 0 0 8 15 1 0 0 0 0 8 23 1 0 0 0 0 8 40 1 0 0 0 0 9 17 1 0 0 0 0 9 21 2 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 2 0 0 0 0 18 20 1 0 0 0 0 18 39 1 0 0 0 0 19 22 1 0 0 0 0 19 41 1 0 0 0 0 20 22 2 0 0 0 0 21 42 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 43 1 0 0 0 0 25 27 2 0 0 0 0 25 44 1 0 0 0 0 26 29 2 0 0 0 0 26 45 1 0 0 0 0 27 29 1 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 M END > 10432698 > 1 > 1 20 21 23 2 31 29 4 34 24 28 12 38 11 6 19 5 15 7 36 32 14 25 10 30 9 17 8 13 35 22 33 3 18 16 39 40 26 27 37 > 37 1 -0.18 10 0.37 11 0.37 12 0.3 13 0.3 14 0.41 15 0.69 17 0.31 18 -0.15 19 -0.15 2 -0.57 20 0.08 21 0.47 22 0.08 23 0.12 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.28 29 0.18 3 -0.36 30 0.28 39 0.15 4 -0.36 40 0.37 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.84 6 -0.66 7 -0.62 8 -0.55 9 -0.62 > 7.2 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 8 donor 3 5 7 14 cation 3 7 9 21 cation 6 16 17 18 19 20 22 rings 6 23 24 25 26 27 29 rings 6 5 6 10 11 12 13 rings 6 7 9 14 16 17 21 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 009F30BA00000001 > 126.9534 > 50.909 > 10 15 13045946828694078150 10087517 78 18333730212845791932 10165383 225 18131355177349297617 10411042 1 17980757466375280055 10454371 7 18342742918559985272 106641 1 17095530595663952913 10670039 82 18411412925877968061 10906281 52 17749399178487106530 11315181 36 18187079602822796631 11646440 116 15213016064424331238 11991303 11 16630238229596997252 12082328 90 18413106195491993894 12236239 1 18113896061174462731 13690498 29 17986948738018287831 13726171 33 18194405477417442385 13885169 127 18413389852491094454 14294032 229 18187359884173548476 14856354 85 18339360876479854551 150020 25 17704076209963304032 15183329 4 17775007860564162802 15419008 47 17561361803199897464 15419008 91 17560222731134467792 15575132 122 18189330178956099869 15604295 49 18200025287806057248 1577012 14 18187078460572382058 15876981 60 18335703905179362949 16992828 155 17823126835729394213 17913733 40 14851601064350530080 20505436 4 18261388915392200699 20567600 75 17489874842953911462 20771845 165 18200321996197570255 21033648 29 17274523408499651546 21424621 283 18187082841349100138 21756936 100 18113059350580562315 21792961 116 17346605166725180230 22224240 67 15864074264971027417 23081809 10 18114174255597973850 23522609 53 18040447581471331268 23559900 14 17917423267597441067 23576562 1 16701156720877813721 24771293 8 18115866473050643404 335352 9 18342168978380891469 3610482 184 18187375341106381046 4073 2 18260552234071987882 4098825 35 18411700942522718694 44249763 50 18129929166048953632 44555599 121 18040722511012939060 445580 204 18333732420875290896 445580 37 18412267246528833436 44802255 64 18059856177277007327 44880568 143 18059856216169004896 4516262 110 18040989605979822919 5265222 85 18058166318389630526 57527295 17 16128378104678216751 5758199 1 17822009818172633954 5911458 16 18113343003074205708 59567204 34 18411981356009751101 6201320 215 18341324484610600264 6327066 14 18191861233280175885 636775 72 18335701689604861668 68570916 9 9439394745155492810 7808743 9 18339919330039684417 > 576.74 24.65 2.93 1.3 41.2 0.69 0.24 14.28 -3.5 -7.44 -0.43 1.25 -0.26 -2.18 > 1236.749 > 319.4 > 2 5 10 $$$$