17226320 -OEChem-04262415053D 45 47 0 0 0 0 0 0 0999 V2000 1.9633 0.1439 -1.9237 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1104 1.3286 -0.7784 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6244 -0.7696 0.1373 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3671 -1.1969 -0.6555 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6105 1.7531 -0.5083 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3870 -1.4554 0.0662 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2694 -2.7675 0.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9503 -1.4604 -0.5458 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2770 -0.8019 -0.4694 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0421 -3.4259 0.4486 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0677 -2.7725 -0.0868 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1081 -0.7796 -1.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4422 -3.4925 1.1014 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6090 -0.6038 -1.0968 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9223 0.5382 -0.2705 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0496 0.5134 -0.1956 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2894 0.9782 -0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8508 1.9601 -0.8600 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0398 0.4183 0.9907 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8655 0.2296 0.8877 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1624 2.3821 -0.6424 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3514 0.8405 1.2082 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2556 1.2865 1.7028 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9127 1.8223 0.3915 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0104 2.7550 0.3066 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8242 2.5763 1.4135 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3028 0.2142 -0.8332 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0649 -4.4505 0.7949 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9954 -3.3326 -0.1561 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3890 -1.3309 0.4969 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8280 -2.9651 1.9802 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2373 -3.5936 0.3553 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1740 -4.5040 1.4261 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3632 -1.3977 -1.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4869 -0.2267 -2.1186 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4406 -1.9014 0.0708 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2854 2.4056 -1.6744 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6348 -0.3195 1.6770 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1954 -0.7803 1.1064 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5999 3.1459 -1.2785 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9333 0.4115 2.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8942 1.1053 2.5621 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9333 2.1521 0.5621 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6467 3.7414 0.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1158 3.4151 2.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 15 2 0 0 0 0 3 6 1 0 0 0 0 3 15 1 0 0 0 0 3 30 1 0 0 0 0 4 12 1 0 0 0 0 4 14 1 0 0 0 0 4 36 1 0 0 0 0 5 16 1 0 0 0 0 5 25 2 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 8 12 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 29 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 16 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 17 1 0 0 0 0 16 20 2 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 21 1 0 0 0 0 18 37 1 0 0 0 0 19 22 2 0 0 0 0 19 38 1 0 0 0 0 20 23 1 0 0 0 0 20 39 1 0 0 0 0 21 24 2 0 0 0 0 21 40 1 0 0 0 0 22 24 1 0 0 0 0 22 41 1 0 0 0 0 23 26 2 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 25 26 1 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 M END > 17226320 > 0.8 > 3 12 138 142 97 134 157 161 15 122 151 56 53 160 125 73 103 6 66 84 117 76 60 75 79 8 135 109 19 107 124 92 89 17 120 158 43 98 63 152 85 81 4 51 110 162 57 52 132 44 104 94 16 126 147 154 34 48 1 127 28 61 35 93 62 14 130 99 20 45 116 113 96 69 32 140 119 26 150 54 111 67 33 46 100 165 30 18 72 129 64 58 11 50 9 105 95 41 137 59 7 121 118 25 55 78 146 22 77 38 91 115 164 136 159 88 10 139 2 101 144 65 5 83 143 74 13 133 145 102 90 71 80 36 87 108 37 23 153 155 106 39 131 31 141 70 112 114 86 42 29 27 123 21 82 163 49 128 149 40 68 156 148 47 166 24 > 40 1 -0.57 10 -0.15 11 -0.15 12 0.54 13 0.14 14 0.44 15 0.54 16 0.17 17 0.09 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.16 26 -0.15 27 0.15 28 0.15 29 0.15 3 -0.55 30 0.37 36 0.37 37 0.15 38 0.15 39 0.15 4 -0.73 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.62 6 0.12 7 -0.14 8 0.09 9 -0.15 > 7 > 8 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 1 5 acceptor 6 17 18 19 21 22 24 rings 6 5 16 20 23 25 26 rings 6 6 7 8 9 10 11 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 0106DA5000000003 > 79.855 > 40.597 > 10 15 18040723579573279373 10074138 170 17895197774283126515 10319926 262 17458636609280399059 10692045 39 18189046521888096298 10981352 41 12035452756691692312 12107183 9 18261380136663007906 12422481 6 17530680987550892068 12623949 98 11602823471825633906 12925494 130 18268421503057721440 13540713 4 18268731509518640174 13726171 33 18122912194790076232 13782708 43 11963387466156388769 13955234 65 18192152585985581771 14123256 34 9943516428085308677 14168556 18 18337957891870236795 14216079 64 8214141850571444561 14251764 30 9367337163305952577 14565420 104 18335984177491662995 14951699 99 18190182476608862164 15183329 4 14476960082040597625 15475509 8 9871755689428695895 15510800 12 10881664833455540752 16994733 274 17132115706716797889 17913733 40 18262237720935058455 20567600 254 18408601431553582277 20715895 44 18341893000598439736 21033648 29 18341895247040161790 21049683 118 18260816107908359354 21585481 104 15122966018495444897 21859007 373 17605260783953748012 22224240 67 18335706023183723547 229767 8 11748028245950652992 23559900 14 18342748395191894774 23929065 36 18194395813350362955 2748736 6 18342170068327021777 2838139 119 18272364239742612228 2916195 48 18412826880556304359 3246875 12 18410014355988685963 33382 64 11891332045825541468 3459 39 18336531772667741705 3472631 163 18202281398679373262 4340502 62 18336831905019257575 439807 62 9367078765441971272 5104073 3 18260265261231040530 513202 73 8142094139126255467 5372103 7 14763192710827862362 59682541 35 18335151891040741665 5969126 39 18055628671486408615 6371380 46 18337397042024370126 6695519 79 18193865703201931043 7918774 8 9511457844513020181 7970288 3 9007046972629082153 9981440 41 18334015012317334299 > 508.39 18.13 3.9 1.32 1.07 2.26 0.07 -20.08 5.25 0.43 0.99 -0.93 -0.24 2.45 > 1100.175 > 276.3 > 2 5 10 $$$$