49792108 -OEChem-04232410273D 44 47 0 0 0 0 0 0 0999 V2000 -5.4309 -1.6812 0.8819 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.8915 2.8975 -0.1388 S 0 0 0 0 0 0 0 0 0 0 0 0 3.8236 0.1614 -1.7488 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5291 1.0220 0.3495 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0007 -0.1869 -0.1756 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7217 0.4456 0.0903 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0307 2.7588 0.2616 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9240 -0.3508 0.3324 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4101 -0.5091 0.5151 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3495 2.1556 -0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0146 0.8067 -0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3397 3.1057 0.1385 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1825 1.4329 0.2275 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2895 -0.2456 -0.5349 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9044 -0.9241 1.7517 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8559 4.4360 0.1406 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9398 -1.5949 -0.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6636 -0.3973 -0.3483 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2244 4.4651 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2786 -1.0759 1.9381 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1581 -0.8125 0.8881 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9951 -2.3843 0.2279 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7942 -2.1959 -0.7509 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9048 -3.7748 0.1631 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7040 -3.5864 -0.8156 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7592 -4.3758 -0.3586 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7933 0.4082 -2.7652 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6323 -0.8270 -0.6129 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4001 -0.9041 1.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2170 1.7595 0.4527 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9494 0.1736 -0.1187 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2324 -1.1309 2.5803 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2527 5.3293 0.2419 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4063 -0.2113 -1.1163 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8648 5.3353 -0.0323 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6637 -1.3985 2.9010 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2278 -0.9309 1.0345 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9675 -1.6222 -1.1562 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7183 -4.4044 0.5145 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8162 -4.0547 -1.2305 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6897 -5.4584 -0.4111 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4605 1.2338 -2.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3411 -0.5024 -3.0307 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2473 0.7222 -3.6610 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 10 1 0 0 0 0 2 19 1 0 0 0 0 3 14 1 0 0 0 0 3 27 1 0 0 0 0 4 8 1 0 0 0 0 4 13 1 0 0 0 0 4 30 1 0 0 0 0 5 11 1 0 0 0 0 5 17 1 0 0 0 0 5 31 1 0 0 0 0 6 11 2 0 0 0 0 6 13 1 0 0 0 0 7 12 1 0 0 0 0 7 13 2 0 0 0 0 8 9 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 14 1 0 0 0 0 9 15 2 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 16 1 0 0 0 0 14 18 2 0 0 0 0 15 20 1 0 0 0 0 15 32 1 0 0 0 0 16 19 2 0 0 0 0 16 33 1 0 0 0 0 17 22 1 0 0 0 0 17 23 2 0 0 0 0 18 21 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 20 21 2 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 22 24 2 0 0 0 0 23 25 1 0 0 0 0 23 38 1 0 0 0 0 24 26 1 0 0 0 0 24 39 1 0 0 0 0 25 26 2 0 0 0 0 25 40 1 0 0 0 0 26 41 1 0 0 0 0 27 42 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 M END > 49792108 > 1.2 > 1 44 77 73 8 83 68 65 90 50 40 109 85 55 102 21 62 45 108 7 18 29 89 80 84 47 86 42 54 41 101 48 81 26 19 93 111 72 66 52 104 94 3 61 88 100 64 76 12 70 56 87 95 38 27 30 32 110 33 14 49 25 105 103 57 60 97 98 31 58 92 28 106 67 10 71 96 37 5 39 91 69 15 59 107 35 23 9 11 99 53 63 17 112 24 6 46 34 4 22 16 43 75 79 74 78 20 82 2 13 51 36 > 39 1 -0.18 10 0.04 11 0.41 12 0.26 13 0.72 14 0.08 15 -0.15 16 -0.15 17 0.1 18 -0.15 19 -0.11 2 -0.08 20 -0.15 21 -0.15 22 0.18 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.28 3 -0.36 30 0.4 31 0.4 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 -0.87 40 0.15 41 0.15 5 -0.6 6 -0.62 7 -0.57 8 0.51 9 -0.14 > 6 > 8 1 3 acceptor 1 4 donor 1 5 donor 4 4 6 7 13 cation 5 2 10 12 16 19 rings 6 17 22 23 24 25 26 rings 6 6 7 10 11 12 13 rings 6 9 14 15 18 20 21 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 9 > 02F7C46C00000001 > 90.9452 > 40.675 > 10411042 1 18194677288295307811 10483366 6 18267282319602626199 10622 236 17822834408775793978 11049842 53 17978526238858148950 11056379 131 18411704253372375670 12107183 9 17830440697252103642 12523318 42 18269257028899590122 12553582 1 18339921635936482071 12788726 201 18334586762357635578 13004483 165 18338512053613396321 13726171 33 18198930130721016652 13785724 45 18052270775965323831 138480 1 16250252091925775779 14117953 113 18413393151421610031 14251757 5 18411430509231316085 14674994 50 17488725892268762927 14844126 61 18336818728333926443 14866123 147 18411979153313520523 15042514 8 18410572877582931289 15230672 131 17978511936955396782 15320294 125 17970896778880387114 15439362 3 17474666152941666469 15927050 60 17910389486484639845 16110190 28 18198341947317370707 16719943 64 18266731399256611857 20511986 3 17822282432516385120 21033650 10 18263385650040807950 22440779 20 16410189583227876788 22849339 104 18341063916721699317 23366157 5 17471572604489703215 23598288 3 18188225229050037161 25147074 1 17967538952469104404 338550 245 18190462662900191986 4409770 3 18335691720868781477 44880168 125 17632309998516427126 463206 1 18116993501442043722 508706 21 18272652316279541118 6700243 42 17984734257586056782 6898599 12 18335140860716328276 7097593 13 17692532630356092831 9961470 85 17979626841022755434 9981440 41 18049725109946158233 > 535.57 12.83 5.95 1.41 17.64 1.73 -0.52 -5.7 1.35 -12.6 -0.29 2.97 -0.32 -1.05 > 1151.329 > 296.6 > 2 5 10 $$$$