53471836 -OEChem-03282411193D 30 30 0 1 0 0 0 0 0999 V2000 -3.6700 -0.7077 -0.1695 S 0 0 0 0 0 0 0 0 0 0 0 0 3.3585 1.3703 1.1525 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7822 0.6326 0.1730 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0610 2.0390 -1.4956 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9991 -0.1173 -0.9110 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9472 -1.5205 -1.1304 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0982 -1.2857 1.0912 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8006 -0.9640 -0.2494 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8043 0.1039 0.7714 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3284 0.2464 0.6115 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4875 -0.3837 -0.5216 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8117 1.0856 -0.3757 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4647 -0.4602 1.4483 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5687 1.2181 -0.5262 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4325 0.5116 0.3107 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9158 -0.3275 1.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4189 -1.4408 -1.4772 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0169 -0.5953 1.5901 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6029 0.4549 -1.2196 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8601 -1.1461 -1.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4805 1.6434 -1.0266 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8509 -1.1159 2.2241 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5711 -0.8752 1.9687 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7020 -1.7414 0.4029 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3206 1.2518 1.2313 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5686 -0.6237 -2.1904 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8208 -2.2257 -1.9518 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4034 -1.8612 -1.2495 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3186 2.4428 -1.9770 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6578 -0.7934 -1.1959 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 5 1 0 0 0 0 1 6 2 0 0 0 0 1 7 2 0 0 0 0 2 9 1 0 0 0 0 2 25 1 0 0 0 0 3 15 1 0 0 0 0 4 14 1 0 0 0 0 4 29 1 0 0 0 0 5 30 1 0 0 0 0 8 11 1 0 0 0 0 8 17 1 0 0 0 0 8 24 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 18 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 12 14 1 0 0 0 0 12 21 1 0 0 0 0 13 16 2 0 0 0 0 13 22 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 23 1 0 0 0 0 17 26 1 0 0 0 0 17 27 1 0 0 0 0 17 28 1 0 0 0 0 M END > 53471836 > 0.6 > 1 40 54 109 53 100 83 60 12 114 89 95 56 20 77 50 76 58 80 91 27 108 26 75 59 64 84 85 45 113 82 78 25 67 43 104 99 11 5 70 15 69 42 55 23 35 36 21 65 24 7 17 34 73 13 38 86 37 107 105 93 106 79 66 14 74 22 39 101 72 63 88 62 49 29 96 87 30 51 3 61 68 112 92 10 90 97 102 46 94 9 8 33 41 2 71 18 31 28 6 111 19 103 47 16 48 4 32 81 52 44 57 110 98 > 24 1 1.67 10 -0.14 11 0.27 12 -0.15 13 -0.15 14 0.08 15 0.08 16 -0.15 17 0.27 2 -0.68 21 0.15 22 0.15 23 0.15 24 0.36 25 0.4 29 0.45 3 -0.27 30 0.5 4 -0.53 5 -0.68 6 -0.65 7 -0.65 8 -0.9 9 0.42 > 5 > 10 1 2 acceptor 1 2 donor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 cation 1 8 donor 4 1 5 6 7 anion 6 10 12 13 14 15 16 rings > 17 > 1 > 0 > 0 > 0 > 0 > 1 > 3 > 032FEA5C00000001 > 36.6377 > 50.805 > 11128504 68 17603877710538305062 11206711 2 17530954752966620372 12032990 46 18114465651410723761 12251169 10 12751231506727644738 124424 183 16272207488159748771 12596602 18 13901902302480118382 12633257 1 15051176834549933727 12670546 177 16732709380063295038 13288520 33 18202287974385033950 14289901 80 17774436204226846497 14911166 2 17530685415609361248 14993402 34 16588029008872089316 15375462 189 15338829829715722374 16945 1 17530681009047067688 18186145 218 17168137983505829549 19026448 4 18131343111752584392 19026448 5 17418098753593487817 19784866 240 17632025161006921726 200 152 17704070681374809338 20281475 54 17274818116370665035 20645476 183 15141254268546114210 20645477 70 18060696195760226630 20871999 31 17967537826850088876 212916 134 10879989129925102420 21501502 16 17461146665498613800 21637258 2 17703780401604586590 22620623 9 18336250255068575045 22713019 99 18335141994460560826 22926399 37 15430326819086056998 231179 274 13623537848833395150 23379529 103 17829903375099875699 23402539 116 17822013073525774550 23402655 69 16732975401937065703 23557571 272 18335983060504773428 23559900 14 17988917907698125752 25147074 1 17170100448679467704 26918003 58 16917350311923043090 2838139 119 12901544676172752022 3286 77 18060139834439637616 465052 167 16056594417462189407 57096353 35 17240762861351165482 58807428 26 12895072890686289228 633830 44 18040991882001077965 76465 3 16415183625081048519 > 313.5 9.71 1.52 1.41 4.04 0.03 0.02 -5.68 -2.65 0.33 -0.5 -0.03 0.04 1.11 > 630.742 > 185.1 > 2 5 10 $$$$