70233633 -OEChem-04192410123D 41 42 0 0 0 0 0 0 0999 V2000 3.6513 -2.6223 -0.1440 F 0 0 0 0 0 0 0 0 0 0 0 0 5.7365 1.7040 -1.1972 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7756 -2.1385 0.5360 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3911 -0.3638 -0.1439 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1674 1.8002 1.0823 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5682 1.1854 -0.2509 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4567 0.1046 -0.8920 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2636 -0.7302 -0.5048 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2566 0.5487 0.3312 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9896 -0.1622 -0.5042 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1170 -0.9319 -0.1454 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4309 -2.0679 -0.1468 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0503 -2.2697 0.2125 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3243 -2.8377 0.2119 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4532 1.4064 -0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6083 -0.9755 0.1849 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8032 -0.0938 0.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0585 -0.5951 0.4231 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9407 1.5958 -0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1424 0.2724 0.3443 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3502 2.6242 0.9978 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6461 1.9991 -0.3163 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0796 2.5477 -0.1252 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0933 -0.4724 -1.5755 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1312 0.9817 -1.4662 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6230 -0.3226 0.8881 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6179 1.1282 1.0097 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8595 0.8817 -0.7810 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7545 -2.9303 0.5020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4564 -3.8791 0.4905 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4312 0.6173 -0.4126 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8760 1.4766 2.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2187 -1.6268 0.7166 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1385 -0.0927 0.5791 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3036 3.2779 0.1231 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4212 3.2227 1.9089 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2209 1.9684 0.9198 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4244 3.0194 -0.6136 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2564 3.0202 0.8461 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8811 3.3314 -0.8642 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9957 2.0356 -0.4387 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 15 2 0 0 0 0 3 16 2 0 0 0 0 4 11 1 0 0 0 0 4 16 1 0 0 0 0 4 31 1 0 0 0 0 5 15 1 0 0 0 0 5 21 1 0 0 0 0 5 32 1 0 0 0 0 6 17 2 0 0 0 0 6 22 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 10 1 0 0 0 0 8 12 2 0 0 0 0 9 15 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 11 2 0 0 0 0 10 28 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 14 2 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 20 2 0 0 0 0 18 33 1 0 0 0 0 19 20 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 M END > 70233633 > 0.8 > 1 120 118 115 56 153 42 85 33 77 103 152 38 148 40 88 144 61 111 101 145 43 149 47 156 86 50 75 142 154 135 116 147 87 107 90 134 141 63 106 65 102 66 82 104 92 97 122 123 31 73 91 84 89 150 136 137 129 155 41 143 59 146 83 113 130 64 80 138 51 96 133 127 132 60 126 125 128 119 95 151 8 74 99 108 121 57 21 100 78 46 117 39 109 70 34 140 49 19 53 25 67 110 76 105 72 35 52 44 20 79 48 93 62 124 55 94 114 11 131 27 68 69 58 36 24 3 17 10 81 45 30 23 37 112 98 32 26 9 28 2 71 13 14 15 18 5 54 22 139 6 29 7 12 4 16 > 31 1 -0.19 10 -0.15 11 0.12 12 0.19 13 -0.15 14 -0.15 15 0.57 16 0.54 17 0.4 18 -0.15 19 -0.14 2 -0.57 20 -0.15 21 0.3 22 0.16 23 0.14 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.37 32 0.37 33 0.15 34 0.15 38 0.15 4 -0.55 5 -0.73 6 -0.62 7 0.14 8 -0.14 9 0.06 > 7 > 7 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 1 6 acceptor 6 6 17 18 19 20 22 rings 6 8 10 11 12 13 14 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 10 > 042FAE2100000001 > 54.0425 > 35.522 > 10 15 18186805798451662633 10006869 2 18270955753027213156 10411042 1 17617096902643410222 10595046 47 18340765954209557599 10835480 77 18409164377682034709 10883706 89 17242430760572171048 12293681 160 17846503647020572722 12403259 118 17969509379942188910 12633257 1 16081375197349021942 13073987 5 18334017181687047651 13540713 4 18338536208716165030 13540713 5 18269533049253192478 13673619 4 12324228474374604820 13911987 19 17203610380908052023 13955234 65 18117560621829866931 14251764 30 9078848380832050960 14347332 77 10087645887947267883 14429114 114 18267303128076590521 14461889 52 18186810209631366155 14739800 52 18411408501929758992 15196674 1 18335425617443113287 15475509 35 16082204092389744514 15510800 12 11747202538292272264 17980427 23 17677054666957568414 20281389 69 18410012152211572640 20554085 129 17845923118362042794 21033648 144 18334288739605020607 21033648 29 18260837002744587242 21452121 103 18408039594266047050 21859007 373 16952518092827310311 23559900 14 18123189000694126275 270888 7 18412542128472249424 2748736 6 18410287034281907404 2838139 119 18272362122782781316 2916195 48 18412263960324808201 3411729 13 18334855005210124306 34797466 226 17917156005268938559 34934 24 18413106160673215359 4073 2 18041007249668928771 44249763 50 17774429616116227092 465052 167 10809343330550505688 5104073 3 18114468864357783803 5385378 56 18334572435269882674 543368 44 18202283602667697265 59682541 35 18334868259879724187 59682541 52 16988574463910886844 5969126 39 18125157384775563055 636775 72 18125998506722870336 77188 2 17619348706714951302 7808743 9 18337387239916736603 9981440 41 18260834833886797931 > 439.37 19.17 3.21 0.84 1.06 0.34 0.01 -20.99 -2.54 2.09 -0.39 0.88 -0.24 1.45 > 928.052 > 246.5 > 2 5 10 $$$$