49795476 -OEChem-05181315043D 33 35 0 1 0 0 0 0 0999 V2000 3.7021 -3.6413 0.6068 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.9811 -1.7120 -0.2447 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.3594 0.4211 -1.9321 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 2.4080 1.5574 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6287 0.5040 0.7543 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1664 2.2469 -0.3690 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7092 1.1537 1.2590 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4376 1.3307 0.5336 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7139 0.2344 0.5586 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6446 0.9197 -0.0595 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9376 0.2819 -0.1043 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1302 1.9963 -0.7428 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7466 -1.1258 0.8660 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5964 0.7570 -0.3867 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0733 1.0290 -0.4176 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0526 -1.0818 0.1653 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6616 -1.9634 0.2281 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5116 -0.0805 -1.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5440 -1.4407 -0.7172 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3236 0.4125 -0.4611 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3030 -1.6984 0.1219 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4385 -0.9512 -0.1913 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5016 0.7184 2.2459 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6547 -0.2666 1.4093 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6182 2.6076 -1.4889 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0566 -1.5324 1.6019 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5811 1.8119 -0.6466 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0115 2.0943 -0.6262 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1855 -1.6935 0.4014 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7389 2.9430 2.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2625 -2.0809 -1.2224 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2002 1.0073 -0.7052 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3775 -2.7624 0.3319 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 22 1 0 0 0 0 3 18 1 0 0 0 0 4 7 1 0 0 0 0 4 30 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 24 1 0 0 0 0 6 8 2 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 23 1 0 0 0 0 9 13 1 0 0 0 0 9 14 2 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 25 1 0 0 0 0 13 17 2 0 0 0 0 13 26 1 0 0 0 0 14 18 1 0 0 0 0 14 27 1 0 0 0 0 15 20 1 0 0 0 0 15 28 1 0 0 0 0 16 21 2 0 0 0 0 16 29 1 0 0 0 0 17 19 1 0 0 0 0 18 19 2 0 0 0 0 19 31 1 0 0 0 0 20 22 2 0 0 0 0 20 32 1 0 0 0 0 21 22 1 0 0 0 0 21 33 1 0 0 0 0 M END > 49795476 > 0.6 > 1 97 20 61 94 52 44 87 71 46 91 73 53 90 35 64 40 17 93 26 60 75 43 21 98 85 89 95 84 31 99 88 27 50 32 96 100 63 34 59 76 92 42 25 22 6 79 24 101 55 19 105 57 72 28 29 62 5 81 102 65 23 86 82 48 77 18 74 103 14 104 9 70 80 36 83 10 54 66 12 37 67 3 56 78 33 16 68 15 39 30 13 58 4 38 2 11 69 51 49 47 7 45 41 8 > 32 1 -0.18 10 -0.2 11 0.05 12 0.08 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.18 18 0.19 19 -0.15 2 -0.18 20 -0.15 21 -0.15 22 0.18 24 0.27 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.19 30 0.4 31 0.15 32 0.15 33 0.15 4 -0.68 5 0.03 6 -0.57 7 0.6 8 0.01 9 -0.14 > 3 > 7 1 4 acceptor 1 4 donor 1 5 donor 3 5 6 8 cation 5 5 6 8 10 12 rings 6 11 15 16 20 21 22 rings 6 9 13 14 17 18 19 rings > 22 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 02F7D19400000001 > 43.0101 > 35.522 > 10692045 39 9583252599970657060 10763959 59 9727355766353338722 11128504 68 16917066667845306293 11796584 16 18113894979100842557 12107183 9 18044369659606336241 12553582 1 17822302313745321332 12596602 18 4678806255780778879 12670546 177 17561080289346499124 13402501 40 18410011043962726391 13533116 47 18041282050508554273 13685833 64 18333449816200836131 13955234 65 18042696000428460080 14251751 18 18270411619146161394 14251764 30 17530952627453584134 14366163 111 16487255486499400956 14576447 43 18340763845264518646 14617045 38 18411695465911986267 14866123 147 17830737913162218825 15183329 4 18411702119306477021 15348495 7 6627461939280624391 15352361 1 18338521953138843922 15537594 2 18334012774333255375 15664445 248 17988362572827981764 17349148 13 16660362550527744189 17492 89 18122908895991233670 17844677 252 18334574625334269961 18222031 100 17458069282591830916 193927 3 17749102305213609701 20157964 124 10591771986826196201 20281475 54 18338234980709294696 20374829 77 18341337772405093553 20403669 9 18334575771758027127 20626108 58 17700146675443184634 20645477 70 18113621148981522920 20871999 31 18060698394688568969 21033648 29 14707778453382895339 21033650 10 16701463523186784085 21150785 3 15338841916207432275 21267235 1 18342453691900008667 21315763 76 10591769766354887247 21521239 73 18339345467097097694 21641784 216 15697728103128188765 2215653 11 18409176510953505557 22849339 104 16702013137878740243 22950370 63 18412260670738782913 23016692 55 18334286565818695037 23227448 37 10375572812064512633 235170 7 17203334428716433310 23522609 53 18193244538750498001 23559900 14 18335711507414427217 239999 70 18113616760215887084 2838139 119 11527948915806915207 2871803 45 18343581858758344834 2916195 48 9943806682001338309 3004659 81 18130509738227089506 33382 64 18335417967752749587 3421961 26 18334584533422466616 345986 75 17603868939798505067 351380 3 18113899364136123999 38570 142 4749724859458162658 4259306 186 18411425033116488479 439807 62 18272088327054998347 46194498 28 17417812790560459157 465052 167 18040150712513718967 474 4 9871750208396044921 5104073 3 17894917355883824801 6433294 58 18409732884843284042 7970288 3 17749945699932372926 8863177 126 18262236595669957755 960060 61 18273494576361168782 9709674 26 18197221352238269219 9841814 1 17603596239830259608 > 433.38 14.42 2.87 1.12 13.44 1.51 -0.06 8.97 -3.9 -2.05 0.51 -1.46 -0.34 0.03 > 932.469 > 242 > 2 5 10 $$$$