16188433 -OEChem-04162406213D 40 42 0 0 0 0 0 0 0999 V2000 1.1839 0.8520 -0.6199 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7609 1.3012 0.1180 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0597 2.1604 0.1083 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7032 -2.6819 0.5510 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5339 -1.6529 -0.2208 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6827 -2.7931 -0.0902 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8657 -0.3094 -0.2599 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3908 -1.4702 -0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4029 -4.0405 0.5632 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6226 -0.2091 -0.3612 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5625 0.8346 -0.1849 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7138 -1.3654 0.0694 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9899 0.9930 -0.0819 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5115 -0.1667 0.0827 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5425 1.6437 1.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8211 0.4963 -1.0797 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0812 0.3056 -1.0945 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7149 0.5232 1.2727 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9212 1.7707 1.0679 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1875 0.6744 -0.9336 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8399 1.4632 -1.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4902 1.6709 1.2323 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5929 -2.3486 1.5924 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5207 -1.6027 0.2532 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6900 -1.9969 -1.2518 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5909 -3.1668 -1.1185 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2765 -3.5319 0.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5436 -4.4265 -0.4522 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8159 -4.7739 1.1259 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3876 -3.9657 1.0365 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0315 1.7858 -0.1763 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2870 -2.2741 0.2471 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9265 2.0440 1.8146 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4324 -0.0101 -1.9574 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9452 -0.2050 -2.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2867 0.1860 2.2112 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4018 2.2697 1.9029 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8788 0.3072 -1.6849 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3056 1.8732 -1.9191 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6788 2.2455 2.1331 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 19 2 0 0 0 0 2 20 1 0 0 0 0 3 21 2 0 0 0 0 3 22 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 23 1 0 0 0 0 5 7 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 8 10 1 0 0 0 0 8 12 2 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 11 13 1 0 0 0 0 11 31 1 0 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 15 33 1 0 0 0 0 16 20 2 0 0 0 0 16 34 1 0 0 0 0 17 21 1 0 0 0 0 17 35 1 0 0 0 0 18 22 2 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 M END > 16188433 > 0.6 > 1 3 5 6 4 2 > 30 1 -0.57 10 0.54 11 -0.18 12 -0.18 13 0.03 14 0.03 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.16 2 -0.62 20 0.16 21 0.16 22 0.16 3 -0.62 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 40 0.15 5 0.14 6 0.14 7 -0.12 8 -0.12 > 2.6 > 6 1 1 acceptor 1 2 acceptor 1 3 acceptor 6 2 13 15 16 19 20 rings 6 3 14 17 18 21 22 rings 6 4 5 6 7 8 10 rings > 22 > 0 > 0 > 2 > 0 > 0 > 1 > 1 > 00F7041100000001 > 68.5005 > 30.448 > 10090160 65 18335699395495382181 10411042 1 17472984381088020002 10493431 412 18408887351573550253 10498660 4 18341334491588448312 12236239 1 18059290960313829221 12390115 104 18340501044061805995 12633257 1 18261940943122292984 12788726 201 17973435795815782834 12892183 10 15936684883008189884 13583140 156 16081355375921827445 13631057 29 18271234041555019503 13955234 65 18264772043223416354 1420 369 8502657004239547620 14528608 73 18131066026353853773 14787075 74 18201995517530485817 14790565 3 18339928112931897633 14848178 96 18413387614117041200 15778101 99 18337113488203944532 15806764 133 17700714001831051960 15885798 251 9223229654441561862 1741750 31 18411698820297093378 17834072 32 18409451427072257612 18222031 100 8358252652973741349 19784866 140 11815901154002492685 204376 136 18335140869353046479 20602899 9 15769777974229719574 20739085 24 18044105557102352852 21049683 118 18263903553564723035 21796203 349 17400952707826428035 22079108 93 18412825794061538161 22182937 141 18340772653609225874 22224240 67 18408891733421231353 22950370 63 9583512144490328097 23558518 356 17682682079338108924 23559900 14 18341900706043757182 23569917 315 18409163298997137443 25147074 1 18337372903770011658 3004659 81 11600005453562339744 314173 85 9079113366927794965 3178227 256 18118696408993836154 335352 9 18410295779652733662 34797466 226 15913319230389926193 350125 39 18192149296503953564 4340502 62 18409732837861744671 474 4 18411418384438522801 5104073 3 18334293166993850178 56616090 163 18410583894284789398 59755656 520 18408317792019193806 6034566 193 18042983144761728340 633830 44 18200314295331601799 7808743 9 18335705013618937292 8988823 20 13407088032047897734 960060 61 10807923899456525056 > 436.92 11.78 3.29 1.12 2.44 3.78 0.08 -11.18 0.06 0.56 0.87 -0.2 -0.39 -0.15 > 948.127 > 234.8 > 2 5 10 $$$$