17178486 -OEChem-03182423363D 49 51 0 0 0 0 0 0 0999 V2000 3.5916 1.9582 0.2479 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9559 2.8432 -1.4429 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0320 -2.0543 -0.8167 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7935 -2.9597 0.3565 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9124 -0.8427 0.7388 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7383 -0.9785 0.1481 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8608 1.3178 0.0422 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4109 0.5125 0.0064 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8252 1.1770 -0.4466 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5111 -0.2795 -0.1058 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2188 -1.0722 0.1462 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5543 1.0112 0.7254 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0128 -0.1848 0.1385 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3907 1.9531 0.3774 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1092 1.1877 0.2678 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6524 -0.6021 0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7772 0.4618 0.0743 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2039 -1.9655 -0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5495 1.4625 -0.5762 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4830 -3.3608 -1.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4688 0.0935 0.1727 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9526 0.1408 0.1535 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6889 -1.0432 0.1992 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6105 1.3691 0.0895 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7407 0.2295 0.1165 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0828 -0.9989 0.1807 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0046 1.4135 0.0709 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1940 0.2759 0.0978 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1672 -1.0649 0.1345 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5832 -0.0224 -1.1704 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3772 -0.9074 0.1317 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 -1.8547 -0.6155 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2833 -1.5671 1.1231 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5099 0.7515 1.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5055 1.5304 0.5625 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3178 2.7380 1.1388 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5953 2.4409 -0.5837 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9674 -0.3790 0.2112 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4094 1.8606 -0.9184 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1826 -3.9786 -1.5897 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2525 -3.8254 -0.0562 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5569 -3.2556 -1.5906 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1934 -2.0096 0.2445 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0802 2.3167 0.0903 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6143 -1.9456 0.2168 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4981 2.3810 0.0291 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4450 -2.1212 0.1791 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5620 -0.6351 -0.7909 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5841 -0.5533 1.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 17 1 0 0 0 0 2 19 2 0 0 0 0 3 18 1 0 0 0 0 3 20 1 0 0 0 0 4 18 2 0 0 0 0 5 21 2 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 28 2 0 0 0 0 8 17 1 0 0 0 0 8 19 1 0 0 0 0 8 38 1 0 0 0 0 9 19 1 0 0 0 0 9 21 1 0 0 0 0 9 39 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 26 1 0 0 0 0 23 43 1 0 0 0 0 24 27 2 0 0 0 0 24 44 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 M END > 17178486 > 1 > 1 12 20 14 32 23 5 16 24 29 30 4 8 13 7 6 28 26 9 3 25 2 11 31 15 22 18 17 27 19 21 10 > 33 1 -0.08 11 0.18 13 -0.18 14 0.18 15 -0.14 16 -0.09 17 0.1 18 0.81 19 0.5 2 -0.38 20 0.28 21 0.54 22 0.09 23 -0.15 24 -0.15 25 0.09 26 -0.15 27 -0.15 28 0.63 29 0.28 3 -0.43 38 0.37 39 0.37 4 -0.57 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.57 6 -0.43 7 -0.57 8 -0.49 9 -0.49 > 9.8 > 9 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 7 acceptor 1 8 donor 1 9 donor 5 1 13 15 16 17 rings 6 10 11 12 13 14 15 rings 6 22 23 24 25 26 27 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 11 > 01061F7600000001 > 88.3703 > 45.765 > 10050765 1 18124598574278506217 10165383 225 18343017831506883520 10299344 5 18202845465619514827 10411042 1 17908425758976804046 10835480 77 18338793408632138317 10906281 52 18041580091090086444 11315181 36 18131354116387107785 11719270 70 18343017783787534770 12166972 35 18410857681239086785 12516196 113 18411418410372285632 12838862 33 18341597227031742894 13073987 5 18340488868257023697 13383665 225 17969805003042866172 13402501 40 18335138687752188328 13533116 47 18272932704771580073 1361 2 18410012130515475882 13685833 64 18334576845399461801 14117953 113 18409172112764550484 14170010 4 18335702766686292725 14251764 18 18410857672458611217 14251764 46 18334011709819331376 14394314 77 18270688563333951401 15183329 4 18409449167740151353 15840311 113 18260552247520684228 15849732 13 18410292527608038573 15927050 60 17691971875231817052 16120349 18 18411696629531761777 16990366 60 17908992007001294806 18335252 98 18411703201722859227 18365409 1 18129377279567927327 18608769 82 18339642343262074339 20771845 140 16486969554386023582 20771845 171 17822020788094647126 21033648 29 18129367371578833568 21130935 74 18340771451709934227 21197605 99 18411702088635603182 21267235 1 18335423460673328348 22224240 67 18272085020119473762 232437 2 18410575089074324747 23559900 14 18339075012088745785 3004659 81 18186519912338193728 3178227 256 18411415129634164312 335352 9 18187649132212129476 34797466 226 17561089106835294900 4073 2 18187369873438966178 4325135 7 18341894099840983503 4340502 62 18202562887231874116 59521120 56 16701446996321694815 6004065 56 18336266824809809385 6081469 158 17749104461967759046 99344 41 18411700981187830743 9962374 69 18263077872752616871 > 565.2 24.41 2.77 0.82 30.33 1.13 -0.17 0.17 4.2 -2.67 -0.83 -0.38 -0.12 0.56 > 1184.108 > 321.5 > 2 5 10 $$$$