12218867 -OEChem-03242306003D 42 45 0 1 0 0 0 0 0999 V2000 -1.2190 -0.6649 1.6776 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3820 2.2218 -0.4954 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5835 1.7405 -1.9711 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7046 -1.9919 0.7948 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2677 -0.3514 -1.3620 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9435 -1.5912 -1.2332 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2249 1.7332 1.3063 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3893 0.5250 1.7666 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2565 1.0270 0.4987 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3875 2.7719 0.5778 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8663 0.3243 0.9515 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2121 -0.3281 0.7925 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1727 1.1667 -0.1236 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2050 1.5274 -0.3759 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7368 -0.7329 1.2539 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0984 -1.2299 0.2361 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3040 0.9311 -0.9090 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8777 -0.9553 0.4818 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1046 0.6320 -0.9609 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0525 -0.7378 -0.6554 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1579 -0.1269 -0.6024 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7629 -1.7054 1.7009 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1059 -1.2221 -2.4744 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8286 -2.9631 -0.8752 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7323 2.1888 2.1663 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0978 0.6617 2.8160 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0280 3.5500 0.1482 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2958 3.2741 1.2752 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2621 2.5868 -0.6009 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5179 -1.3924 2.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9979 -2.2700 0.5204 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8557 1.0053 -1.6524 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4283 1.4599 -2.3629 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3420 -2.6205 1.8527 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3655 -1.3807 2.6681 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4273 -0.9375 1.2917 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0578 -1.2744 -3.0101 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3417 -0.8442 -3.1611 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8407 -2.2300 -2.1395 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8688 -3.3863 -1.1915 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6076 -3.5056 -1.4212 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0223 -3.1219 0.1913 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 12 1 0 0 0 0 2 10 1 0 0 0 0 2 13 1 0 0 0 0 3 17 1 0 0 0 0 3 33 1 0 0 0 0 4 18 1 0 0 0 0 4 22 1 0 0 0 0 5 21 1 0 0 0 0 5 23 1 0 0 0 0 6 20 1 0 0 0 0 6 24 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 25 1 0 0 0 0 8 11 1 0 0 0 0 8 26 1 0 0 0 0 9 12 2 0 0 0 0 9 14 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 13 1 0 0 0 0 11 15 2 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 14 19 2 0 0 0 0 14 29 1 0 0 0 0 15 18 1 0 0 0 0 15 30 1 0 0 0 0 16 20 2 0 0 0 0 16 31 1 0 0 0 0 17 21 1 0 0 0 0 18 21 2 0 0 0 0 19 20 1 0 0 0 0 19 32 1 0 0 0 0 22 34 1 0 0 0 0 22 35 1 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 M END > 12218867 > 0.6 > 1 5 6 8 2 9 3 4 7 > 29 1 -0.36 10 0.28 11 -0.14 12 0.08 13 0.08 14 -0.15 15 -0.15 16 -0.15 17 0.08 18 0.08 19 -0.15 2 -0.36 20 0.08 21 0.08 22 0.28 23 0.28 24 0.28 29 0.15 3 -0.53 30 0.15 31 0.15 32 0.15 33 0.45 4 -0.36 5 -0.36 6 -0.36 7 0.14 8 0.42 9 -0.14 > 3.6 > 10 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 5 1 7 8 9 12 rings 6 11 13 15 17 18 21 rings 6 2 7 8 10 11 13 rings 6 9 12 14 16 19 20 rings > 24 > 0 > 2 > 0 > 0 > 0 > 1 > 3 > 00BA71F300000001 > 106.0933 > 51.149 > 10062212 137 18335419015766883465 10165383 225 13624666943863778905 10928967 22 18200313363556723047 11578080 2 18264465352705109776 11796584 16 18201997707763340223 12363563 72 17632858637674948057 12403259 118 10087640377741629935 12553582 1 18339657654160614586 12644460 14 13470681534647566754 12788726 201 18120949312461265136 12892183 10 12247397951557321351 13544653 18 16702296845525845641 13583140 156 15553320281671497280 13782708 43 17417257516473809678 14848178 5 17775281668771386951 14950920 106 13758355557240950039 14957384 54 12468638390857632942 15163728 17 11747486160794262967 15342816 4 18413387644308282802 17349148 13 18041555845925393368 1813 80 17846499270475128321 18186145 218 15719114634463520593 192875 21 17968375641878111544 193927 3 17846218882046126015 19862831 5 17676210126200163712 200 152 18114462262728999992 20626108 58 18338221730671766066 20775438 99 17474362044020789935 20775530 9 17554882548918819943 21864079 5 12179850536509413687 22182313 1 17460885243977682281 22393880 68 18408606954733832076 23379529 103 18128823130324189967 23557571 272 17845360060100937752 23559900 14 17560244609434167624 238 59 17896885567353983809 2748010 2 16962966038687882105 2838139 119 13118542079412447183 3004659 81 18411983567843497247 3009799 131 15792006728716993762 392239 28 14692561096844026694 394222 165 13324025572589296395 44062 13 18341889697937355431 458136 41 12751232619472424920 463206 1 18339634642185635795 5161694 15 15791739581017744744 57724786 102 15358276878732754326 7471813 234 17822846469201410458 7808743 9 8357964610987072323 7970288 3 17917721244129368359 > 458.69 9.69 2.6 1.89 1.24 0.13 -0.34 7.94 -3.36 1.72 -0.29 -2.05 0.33 -1.24 > 1020.879 > 244.6 > 2 5 10 $$$$