74496915 -OEChem-04162419163D 47 49 0 1 0 0 0 0 0999 V2000 -2.2785 -1.3364 -0.6838 N 0 3 0 0 0 0 0 0 0 0 0 0 2.1439 -1.0184 0.9172 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8705 -0.0941 -1.2916 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2262 1.7650 0.2636 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1316 -2.2719 -0.5452 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7301 -0.7303 0.5982 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1887 -1.5552 -0.3802 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1426 -3.2165 -1.7443 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8447 0.2491 0.4287 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9627 -1.6509 0.7581 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6089 1.5222 -0.0901 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6978 -0.7549 -1.3826 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1367 -0.1252 0.7978 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5104 -2.4885 1.9088 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6649 2.4210 -0.2398 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5321 -0.2677 -0.1315 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2343 1.9455 -0.4924 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1929 0.7736 0.6481 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9570 2.0467 0.1292 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7877 0.4236 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9928 1.6329 -0.6526 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8005 -0.1157 0.7879 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2186 2.2582 -0.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9902 0.5879 0.8851 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3654 -2.8933 0.3244 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0550 -0.6112 -1.3769 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0811 -1.8441 -1.0826 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8682 -0.2648 1.0866 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0420 -1.5620 1.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0481 -2.6797 -2.6948 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0749 -3.7914 -1.7816 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3154 -3.9327 -1.6831 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1714 -0.6042 -2.3196 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3381 -1.1139 1.2016 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4154 -3.5383 1.6136 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2406 -2.4473 2.7249 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4412 -2.1256 2.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4987 3.4160 -0.6442 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4915 1.7159 0.2769 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1862 3.0311 -0.6391 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9448 1.4837 -1.4402 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1991 0.4821 0.9349 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7795 2.7462 0.0122 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2333 2.1020 -1.2697 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6964 -1.0599 1.3128 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4282 3.2046 -0.9788 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8124 0.2092 1.4834 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 10 2 0 0 0 0 2 16 1 0 0 0 0 3 12 1 0 0 0 0 3 16 2 0 0 0 0 4 23 2 0 0 0 0 4 24 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 25 1 0 0 0 0 6 9 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 10 1 0 0 0 0 7 12 2 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 11 1 0 0 0 0 9 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 11 17 1 0 0 0 0 12 33 1 0 0 0 0 13 18 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 19 1 0 0 0 0 15 38 1 0 0 0 0 16 20 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 19 2 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 44 1 0 0 0 0 22 24 2 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 M CHG 1 1 1 M END > 74496915 > 0.8 > 1 71 64 70 21 65 63 17 47 5 56 60 6 67 30 14 73 54 45 66 28 50 62 68 57 43 40 22 18 39 46 27 52 51 41 16 29 34 36 59 53 49 2 31 55 32 58 33 42 25 69 38 24 12 15 44 61 26 23 72 10 37 48 20 9 19 13 11 8 4 3 7 35 > 33 1 -0.91 10 0.17 11 -0.14 12 0.16 13 -0.15 14 0.14 15 -0.15 16 0.62 17 0.14 18 -0.15 19 -0.15 2 -0.62 21 -0.15 22 -0.15 23 0.16 24 0.16 26 0.45 27 0.45 3 -0.62 33 0.15 34 0.15 38 0.15 4 -0.62 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 0.65 6 0.65 7 -0.14 9 -0.14 > 5 > 8 1 1 cation 1 1 donor 1 2 acceptor 1 4 acceptor 3 2 3 16 cation 6 2 3 7 10 12 16 rings 6 4 20 21 22 23 24 rings 6 9 11 13 15 18 19 rings > 24 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0470BB9300000001 > 69.0435 > 40.596 > 10 15 18259710016337729777 105312 117 17632578283563603614 11796584 16 8286207158048493217 12107183 9 18338226056437511010 12516196 113 11025804205863791172 12596602 18 17240484748975567673 12760667 363 7997973466514435417 12895836 83 18202842171448287739 12895837 130 18268432519538162932 13103583 49 12685096938968713101 13402501 40 18412826880388298425 13785724 45 17904477403704238962 14068700 675 8862944969902169983 14251764 75 18270690749155514425 14257110 125 18411138030653972261 1454969 45 18342735252707675631 14739800 52 18335975394024852745 15183329 4 11455894646063053305 15188451 53 15430616051464801361 15209294 21 18333447673038548678 15475509 8 18115039532899984646 15510800 12 11458691782380770152 17980427 23 18186524319654686805 193927 3 10881397604267470816 19784866 240 9151169870492558851 20403669 9 10881400924193164817 20511986 3 17895185564281277853 20739085 24 17458345196203071894 20775438 99 8714544903894601113 21302155 148 18410295804758002749 21756936 100 18335979873834328938 221357 26 10951759764482199097 23559900 14 17762905360469376431 270888 7 18341894056991693209 2838139 119 18272363196181895688 3459 39 18339624698993025640 3472631 163 18342177799341676412 351380 3 8430315727416559801 392239 28 17896619447354966035 465052 167 11674881087196077392 5104073 3 17970075452896101785 59682541 52 16128386908707020580 6327066 14 18341890788415949813 636775 72 17979352290388576504 7288768 16 17749110031886403058 7808743 9 18342173392868669779 7970288 3 8574707992602411433 9981440 41 18113627772433095451 > 473.98 14.87 3.1 1.29 1.54 0.84 0.03 -13.93 -3.42 -0.91 0.66 0.28 0.92 -0.65 > 1018.32 > 258.5 > 2 5 10 $$$$