46907728 -OEChem-04252405143D 37 39 0 0 0 0 0 0 0999 V2000 7.2833 1.3339 0.0541 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5419 -0.1372 1.0400 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.9543 1.4477 -1.6979 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9508 -1.1024 0.7794 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2518 1.8029 0.1688 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3070 -1.6637 -0.8657 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4653 0.1932 0.2755 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3293 0.9041 1.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9265 -0.9117 -0.6414 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4337 -0.1058 1.7393 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0111 -1.8744 0.1214 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2347 1.1952 -0.5287 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6700 -1.0506 0.2389 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6566 -0.5907 -0.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0271 -1.3986 -1.1056 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0188 -0.1246 -0.1248 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0671 -1.0419 -0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2894 1.2436 -0.1445 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3858 -0.5910 0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6081 1.6947 -0.0892 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6563 0.7773 -0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1380 -0.2702 1.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7277 1.4933 0.3166 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7409 1.6129 1.7501 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7586 -1.4697 -1.0875 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3589 -0.4759 -1.4743 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0240 -0.6248 2.5062 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6540 0.4223 2.2939 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6094 -2.6340 -0.5588 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5889 -2.4129 0.8827 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8390 2.5036 -0.2712 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4541 1.5845 1.1391 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4945 -1.8278 -1.9825 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8753 -2.1122 -0.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4896 1.9773 -0.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1926 -1.3170 0.0639 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8043 2.7637 -0.1073 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 12 2 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 5 12 1 0 0 0 0 5 31 1 0 0 0 0 5 32 1 0 0 0 0 6 13 2 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 22 1 0 0 0 0 8 10 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 11 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 33 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 34 1 0 0 0 0 18 20 2 0 0 0 0 18 35 1 0 0 0 0 19 21 2 0 0 0 0 19 36 1 0 0 0 0 20 21 1 0 0 0 0 20 37 1 0 0 0 0 M END > 46907728 > 0.6 > 5 78 61 73 96 110 25 38 64 63 11 26 89 29 39 35 79 84 59 32 33 62 53 90 82 45 37 95 114 51 54 31 66 112 47 10 40 106 100 69 23 42 91 58 88 80 74 36 30 83 41 22 104 113 77 21 76 44 71 68 50 111 34 27 8 85 57 87 103 107 92 20 55 24 4 109 67 15 3 108 14 93 52 19 105 99 17 28 43 75 16 102 7 65 1 81 48 94 97 13 72 18 101 46 98 2 86 70 6 60 56 12 9 49 > 26 1 -0.18 10 0.37 11 0.37 12 0.57 13 0.46 14 -0.01 15 0.08 16 0.05 17 -0.15 18 -0.15 19 -0.15 2 -0.08 20 -0.15 21 0.18 3 -0.57 31 0.37 32 0.37 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.82 5 -0.8 6 -0.57 7 0.06 > 4.2 > 6 1 3 acceptor 1 5 donor 3 4 6 13 cation 5 2 6 13 14 15 rings 6 16 17 18 19 20 21 rings 6 4 7 8 9 10 11 rings > 21 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 02CBC15000000005 > 52.3156 > 30.446 > 10014705 185 18408888447048758107 10291535 26 18409172099969663409 10763959 59 18335424590940960412 11036077 4 14634876366360341353 11089746 13 18334570257130333910 117890 112 18334295370728381366 12107183 9 17907866106877174106 12236239 1 18271526485756721970 12403259 415 17917144013155836723 12507557 5 18410299150199585001 12596602 18 17458348567404292024 12633257 1 13623543341911710249 13103583 49 12252193922562205757 13288520 33 10375874078287478707 13402501 40 18261671493732446581 13583140 156 18261120719805152594 13685833 64 10159690305431570725 13740256 8 9079116661167886334 14123255 352 18410294705103521415 1420 363 10519985971991471680 14251764 30 9583515412707323765 14251764 38 18334019371392823364 14350574 20 10592044657093491690 14950920 106 12757736179285349453 15142383 8 18040428885715775868 15183329 4 18343582927883506792 15188451 53 16009604619175347539 15209289 33 8862940567929729341 15238133 3 16371017247952181143 15527383 91 12757157878612123631 15716309 27 8286199452629289512 17780758 139 12685084887300841751 1813 80 8790602653871345603 18222031 100 14620792695918161394 18335252 98 18342462556697144491 193927 3 10519704526963539601 19489759 90 18114180882168002531 200 152 16415478238347029499 20157964 124 18342460296446893206 20281389 69 18114179726573762957 20511986 3 18201144534338319050 20621476 21 12535336952759359429 20645477 56 18260552199880391499 21033648 29 18262231222301698616 21054139 6 13183022917290317316 21150785 3 13830130620678682728 21298829 104 18272657809516780489 21403212 168 13695861507689940113 21637258 2 11023822842924013873 21709351 56 18271524298900638566 22950370 63 8070027770175027902 23402539 116 18410571799013234038 23402655 69 17988642973946154431 23559900 14 17703784868686767720 23622692 88 14562536176269437187 2838139 119 18409724058521772181 2916195 48 18186520982422957457 29717793 49 17417818305641331966 300161 21 18411418423557491338 314194 84 10737286874330939696 33382 64 9943809993030967372 351380 180 18408605859538354648 351380 3 10881400950068301120 4073 2 17895762906433303426 4325135 7 18342738542631395367 5104073 3 17821726143624490346 5385378 56 16443342010198836817 5718773 13 8862355628361632609 57724786 102 17168717452162246636 59682541 35 18041293106429822065 5969126 39 18266739281034095479 59755656 520 17313103059947913619 6328613 192 18336554927749525268 633830 44 17749107837558936874 9862886 166 12175616296046305276 > 417.08 16.36 1.86 1.13 7.79 0.09 0.07 9.76 -1.84 -0.76 -0.32 -1.24 0.06 0.46 > 873.228 > 238.1 > 2 5 10 $$$$