41316076 -OEChem-03292406153D 64 68 0 1 0 0 0 0 0999 V2000 1.6661 -4.0064 3.0501 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6000 2.6086 0.1918 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1016 -2.6207 -0.4641 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5437 3.3332 0.3216 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4538 1.8731 2.0990 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8477 -2.1308 1.0860 N 0 3 0 0 0 0 0 0 0 0 0 0 0.7817 -0.7789 0.4354 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2555 -2.1222 2.4757 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2533 -2.6839 1.1065 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6249 -0.3639 0.1301 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3179 -3.5354 3.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2128 -4.0679 1.7319 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7226 -0.6456 -0.7593 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0549 0.9652 0.2831 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5378 -1.3298 -0.3209 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3767 1.2781 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8699 -1.0003 -0.6232 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4518 2.1816 0.6994 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3189 0.3336 -0.4741 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8352 0.1922 -0.6807 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4692 -1.3605 -1.9299 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4306 3.1445 0.6259 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 0.3150 -1.7727 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3282 -1.2378 -3.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7886 -1.9601 -1.0747 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 0.6915 -0.7688 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4407 -0.4001 -2.9434 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8985 2.4190 1.1218 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4538 4.5865 0.9153 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1088 -1.6036 -1.3676 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5359 -0.2841 -1.2153 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3595 -0.2692 -4.1108 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9017 3.6540 0.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9189 4.8252 1.6009 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3115 -2.7994 0.5219 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1745 -0.1382 1.2187 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7795 -1.7746 2.4238 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8555 -1.4333 3.0808 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8689 -1.9950 1.6952 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6345 -2.7810 0.0884 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0517 -3.5454 4.0602 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3045 -4.2265 2.4488 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6295 -4.7710 1.1252 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2287 -4.4673 1.8135 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0699 0.7232 0.2337 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6260 -2.0318 -2.0296 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5631 0.9631 -1.6955 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1232 -1.8035 -3.9269 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5157 -3.0001 -1.2303 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9931 1.7153 -0.6550 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8268 -3.2389 -0.2817 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0768 5.1524 0.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4696 4.9319 1.1322 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8296 4.8223 1.7830 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8061 -2.3588 -1.7199 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5631 -0.0173 -1.4463 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1530 -1.0204 -4.0502 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8203 -0.4031 -5.0548 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8187 0.7248 -4.1427 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4373 2.7982 1.0641 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4020 3.9260 -0.2928 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3833 5.6804 1.1753 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4159 4.5707 2.5394 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9452 5.1287 1.8256 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 16 1 0 0 0 0 2 22 1 0 0 0 0 3 15 1 0 0 0 0 3 51 1 0 0 0 0 4 28 1 0 0 0 0 4 33 1 0 0 0 0 5 28 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 35 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 7 36 1 0 0 0 0 8 11 1 0 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 9 12 1 0 0 0 0 9 39 1 0 0 0 0 9 40 1 0 0 0 0 10 14 1 0 0 0 0 10 15 2 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 20 2 0 0 0 0 13 21 1 0 0 0 0 14 16 2 0 0 0 0 14 18 1 0 0 0 0 15 17 1 0 0 0 0 16 19 1 0 0 0 0 17 19 1 0 0 0 0 17 25 2 0 0 0 0 18 22 2 0 0 0 0 18 28 1 0 0 0 0 19 26 2 0 0 0 0 20 23 1 0 0 0 0 20 45 1 0 0 0 0 21 24 2 0 0 0 0 21 46 1 0 0 0 0 22 29 1 0 0 0 0 23 27 2 0 0 0 0 23 47 1 0 0 0 0 24 27 1 0 0 0 0 24 48 1 0 0 0 0 25 30 1 0 0 0 0 25 49 1 0 0 0 0 26 31 1 0 0 0 0 26 50 1 0 0 0 0 27 32 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 30 31 2 0 0 0 0 30 55 1 0 0 0 0 31 56 1 0 0 0 0 32 57 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 33 34 1 0 0 0 0 33 60 1 0 0 0 0 33 61 1 0 0 0 0 34 62 1 0 0 0 0 34 63 1 0 0 0 0 34 64 1 0 0 0 0 M CHG 1 6 1 M END > 41316076 > 1 > 1 4 5 2 6 3 7 > 40 1 -0.56 10 -0.14 11 0.28 12 0.28 13 -0.14 15 0.08 16 0.14 18 -0.09 2 -0.28 20 -0.15 21 -0.15 22 -0.04 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.14 28 0.81 29 0.18 3 -0.53 30 -0.15 31 -0.15 32 0.14 33 0.28 35 0.45 4 -0.43 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.45 55 0.15 56 0.15 6 -0.96 7 0.79 8 0.5 9 0.5 > 7.2 > 11 1 1 acceptor 1 2 acceptor 1 3 donor 1 5 acceptor 1 6 cation 1 6 donor 5 2 14 16 18 22 rings 6 1 6 8 9 11 12 rings 6 10 14 15 16 17 19 rings 6 13 20 21 23 24 27 rings 6 17 19 25 26 30 31 rings > 34 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 02766EEC00000001 > 99.7197 > 55.961 > 10032420 55 18408892815210217020 10305334 12 17906140174353231034 10675989 125 18337096952068645561 107951 10 17903906005137909744 10906281 52 17834962245104821873 10940486 97 17259349864526900942 11578080 2 17463376487832997564 11763715 3 18049999996047462946 12553582 1 18272369712337899751 12788726 201 18268998579421920215 13009979 54 17758673356465696475 13140716 1 18265888228066859073 133893 2 16840548467409335076 13965767 371 14876656327323215984 14400156 260 18196942068101581201 15475509 8 17702400481117243181 15484559 13 17620166056160011565 15664445 248 18273494589298818391 15775530 1 17472159725975792726 15842332 3 17973453091906669143 15876981 60 17906153071977042090 17818456 19 17545876027714431931 17909252 39 17703241718364275804 19319366 153 17755333108822618313 20028762 73 16835712956983256903 20642791 35 18271813406546482557 20691752 17 18261393398863082657 20775438 99 17630030792648002959 20905425 154 18200009794713645808 21133665 82 18053650650384726288 229495 10 17245002440691446605 23419403 2 17548743932186763106 23559900 14 17917712387911493717 25222932 49 17907830123847422615 266924 1 18117561729946733415 376196 1 17696736028295507057 4409770 3 17608396832061886722 46194498 28 17988643068720233471 469060 322 17101204117853379113 484985 159 15119610184305429614 57527585 103 17758425210613836424 59755656 520 17319346048415894678 6669772 16 18193261117233719448 70251023 43 18060154140685433647 > 665.38 7.68 5.9 3.23 7.27 4.31 0.92 -0.32 7.14 -3.45 -6.08 -4.55 -3.24 -0.23 > 1466.286 > 359.8 > 2 5 10 $$$$