41093433 -OEChem-04162404133D 55 58 0 0 0 0 0 0 0999 V2000 5.3107 -2.0453 0.2850 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.2582 -3.0010 0.8416 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.8740 1.4194 1.0288 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1681 3.1719 -0.2904 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0093 1.0353 -2.4078 O 0 5 0 0 0 0 0 0 0 0 0 0 3.5134 -1.0842 -3.1036 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2811 1.5642 -0.1470 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6923 0.5006 0.1276 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8432 -0.6242 0.5026 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3713 -0.1968 0.1764 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2280 0.7813 1.0903 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7656 -0.4270 0.1869 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6789 0.5513 1.1155 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5365 -0.7829 -0.9784 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9419 -1.4877 0.2465 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9460 -0.0922 0.1608 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7068 1.8786 0.4047 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6706 2.0967 0.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5269 1.2176 1.0449 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3716 -0.0978 1.7533 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0059 0.1203 1.7306 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1320 -2.2317 0.2889 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1868 0.5801 0.1162 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3461 -1.5419 0.2434 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3754 -0.1543 0.1582 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7039 0.2620 1.1076 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0670 -0.2221 -2.2951 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0293 0.4995 0.4078 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1473 -0.7904 -0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2259 4.0220 -0.9416 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8284 -1.9932 0.1657 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7509 0.2508 -0.7258 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1133 -2.1548 -0.3527 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0358 0.0892 -1.2444 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7171 -1.1135 -1.0577 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2118 1.0032 1.9485 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4669 -0.5622 -0.9468 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6107 -1.8772 -0.9697 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4198 2.5296 -0.0914 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7643 -0.9538 2.2969 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6330 -0.5729 2.2832 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1167 -3.3152 0.3554 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2212 1.6638 0.0495 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2789 -2.0987 0.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3291 0.3651 0.1238 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2424 -0.6009 0.6091 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9025 0.0323 2.1609 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4761 -1.4312 1.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7953 4.8222 -1.4258 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3149 3.4933 -1.7342 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4484 4.5019 -0.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2886 1.2099 -0.9116 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6435 -3.0913 -0.2072 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5070 0.8992 -1.7936 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7174 -1.2393 -1.4613 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 15 1 0 0 0 0 2 31 1 0 0 0 0 3 19 1 0 0 0 0 3 26 1 0 0 0 0 4 18 1 0 0 0 0 4 30 1 0 0 0 0 5 27 1 0 0 0 0 6 27 2 0 0 0 0 7 28 2 0 0 0 0 8 12 2 0 0 0 0 8 16 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 9 48 1 0 0 0 0 10 12 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 13 1 0 0 0 0 11 17 2 0 0 0 0 11 20 1 0 0 0 0 13 36 1 0 0 0 0 14 27 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 16 1 0 0 0 0 15 22 2 0 0 0 0 16 23 2 0 0 0 0 17 18 1 0 0 0 0 17 39 1 0 0 0 0 18 19 2 0 0 0 0 19 21 1 0 0 0 0 20 21 2 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 22 24 1 0 0 0 0 22 42 1 0 0 0 0 23 25 1 0 0 0 0 23 43 1 0 0 0 0 24 25 2 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 26 28 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 29 31 1 0 0 0 0 29 32 2 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 31 33 2 0 0 0 0 32 34 1 0 0 0 0 32 52 1 0 0 0 0 33 35 1 0 0 0 0 33 53 1 0 0 0 0 34 35 2 0 0 0 0 34 54 1 0 0 0 0 35 55 1 0 0 0 0 M CHG 1 5 -1 M END > 41093433 > 1 > 11 94 71 93 108 105 86 7 141 149 136 80 45 61 76 99 79 37 92 43 115 10 74 122 101 82 126 146 72 15 142 133 42 47 116 33 102 63 9 117 87 39 144 106 127 67 98 121 35 131 70 34 88 130 138 124 140 77 120 112 107 123 73 85 46 134 145 50 75 137 66 65 12 97 139 113 52 69 91 40 78 110 53 24 64 148 132 18 68 125 8 51 111 135 38 109 29 4 103 27 100 114 147 17 62 41 95 48 26 13 143 129 44 19 60 84 56 22 83 119 128 23 57 21 118 96 59 49 28 55 104 90 16 58 81 31 5 36 20 2 30 3 54 89 14 25 1 6 32 > 48 1 -0.08 10 -0.09 11 0.03 12 0.33 13 -0.18 14 0.03 15 0.04 16 0.23 17 -0.15 18 0.08 19 0.08 2 -0.19 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.34 27 0.91 28 0.57 29 0.12 3 -0.36 30 0.28 31 0.19 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 48 0.37 5 -0.9 52 0.15 53 0.15 54 0.15 55 0.15 6 -0.9 7 -0.57 8 -0.57 9 -0.55 > 10 > 12 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 donor 3 5 6 27 anion 5 1 8 12 15 16 rings 6 11 17 18 19 20 21 rings 6 15 16 22 23 24 25 rings 6 29 31 32 33 34 35 rings > 35 > 0 > 0 > 1 > 0 > 0 > 1 > 2 > 027309390000000B > 115.7774 > 61.037 > 10162869 55 18408323294510220072 10165383 225 9223230750101476992 106641 1 13254793547018962865 11135609 99 17774999146191511519 11410812 94 17168418264571595749 12047536 79 13253979853228693163 12202916 173 18409452479218556202 12539745 222 17560803195795938137 12664476 115 12251899300864889679 13383668 1 18339636751167448534 14117953 113 16443350858206232802 15183329 4 15502378906949680416 15198563 99 17241044293115161860 15320295 40 17749390356249409740 15347590 135 14908184127043692218 15399244 38 17274820268767122719 15461852 350 18335707109462380692 15510800 12 17917722292185530767 1754911 235 17458059365892087587 18335252 114 15213014955515516707 18603816 31 17489015055569528583 20105231 36 14476966679754013844 2026 5 18201720605238118431 21130935 74 17844533198146699138 21585482 111 9439141844543994291 21792961 116 17458349620029969353 22149856 69 16199888179878481418 23569917 315 17559684945832972222 23576562 1 16951132923336262983 249057 3 16226054404766925954 3178227 256 15769771360829103962 335507 130 16415477155551203089 3633792 109 16660368073766041800 395649 100 18340767049426607953 4461854 278 15985101929066241758 4760202 170 15791745135328506878 54039377 194 18342736339065161495 59682541 35 16988840583926131914 6081469 158 18334573542806832060 9689198 14 10231753396552688983 9953998 17 12031783678643601673 9962374 69 17131539639943679925 > 677.55 33.95 2.77 1.65 26.52 1.48 1.03 -26.02 5.03 1.99 0.33 -0.49 0.03 -0.1 > 1463.808 > 375.4 > 2 5 10 $$$$