60189630 -OEChem-04182422323D 58 61 0 1 0 0 0 0 0999 V2000 3.4609 -2.8188 -1.5736 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2306 2.1255 -0.1312 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7701 -1.7811 -0.4600 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8119 2.2118 -0.2842 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8792 -0.7412 0.3236 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9519 1.6613 -1.2323 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0855 -0.7970 1.3064 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9244 -1.8130 0.5223 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9814 0.3144 0.7460 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1626 -0.7586 -0.1466 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3856 -2.2951 -0.8048 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7999 0.5921 -0.2524 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5696 -0.7088 1.0447 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8126 0.6132 -1.3964 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4804 0.9442 1.0699 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4105 1.0614 -0.3513 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1593 -1.8652 0.7664 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0736 0.5282 1.0853 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5976 1.9187 -1.3939 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2860 2.2300 0.9338 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5312 -1.7844 0.5289 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4457 0.6089 0.8477 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1746 -0.5473 0.5696 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5800 -0.4647 0.3256 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7617 -0.3952 0.1206 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1688 -0.3126 -0.1232 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8123 0.9244 -0.0832 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8972 -1.4691 -0.4019 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1841 1.0048 -0.3217 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2690 -1.3886 -0.6403 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9127 -0.1517 -0.6002 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0068 3.3535 0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2651 -0.9165 2.3886 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3265 -2.6227 1.1427 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4063 0.9517 1.5289 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9073 -1.5087 -1.3962 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6859 -3.1231 -0.6819 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0507 1.3572 -0.4772 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3096 0.4741 -2.3603 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5254 -0.2138 -1.2823 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1581 0.1289 1.3562 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7489 1.0460 1.8785 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2937 -2.8494 0.8103 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4552 1.4379 1.3547 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9507 2.7739 -1.6223 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3807 1.8840 -2.1579 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8437 2.4192 1.8565 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6328 3.0930 0.7591 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0876 -3.1261 -2.4173 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0892 -2.6967 0.3312 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9352 1.5788 0.8947 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1989 1.7926 0.1377 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4099 -2.4405 -0.4368 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8364 -2.2889 -0.8573 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9816 -0.0953 -0.7871 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6684 4.2259 -0.0037 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2488 3.5192 -0.7668 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5719 3.2949 1.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 49 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 3 10 2 0 0 0 0 4 29 1 0 0 0 0 4 32 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 16 3 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 7 33 1 0 0 0 0 8 11 1 0 0 0 0 8 34 1 0 0 0 0 9 16 1 0 0 0 0 9 35 1 0 0 0 0 10 12 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 38 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 20 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 17 21 1 0 0 0 0 17 43 1 0 0 0 0 18 22 2 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 23 2 0 0 0 0 21 50 1 0 0 0 0 22 23 1 0 0 0 0 22 51 1 0 0 0 0 23 24 1 0 0 0 0 24 25 3 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 27 52 1 0 0 0 0 28 30 2 0 0 0 0 28 53 1 0 0 0 0 29 31 2 0 0 0 0 30 31 1 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 32 56 1 0 0 0 0 32 57 1 0 0 0 0 32 58 1 0 0 0 0 M END > 60189630 > 1 > 2 9 12 6 11 14 8 20 19 10 13 16 3 17 5 1 15 7 4 18 > 39 1 -0.68 10 0.57 11 0.28 12 0.06 13 -0.11 16 0.38 17 -0.15 18 -0.15 19 0.28 2 -0.56 20 0.28 21 -0.15 22 -0.15 23 0.07 24 -0.07 25 -0.07 26 0.07 27 -0.15 28 -0.15 29 0.08 3 -0.57 30 -0.15 31 -0.15 32 0.28 4 -0.36 43 0.15 44 0.15 49 0.4 5 -0.51 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 6 -0.56 7 0.11 8 0.22 9 0.41 > 7 > 10 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 acceptor 4 5 7 8 9 rings 6 13 17 18 21 22 23 rings 6 2 12 14 15 19 20 rings 6 26 27 28 29 30 31 rings > 32 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 03966BBE00000002 > 90.7332 > 50.754 > 10162869 55 14634870894788589115 10533779 47 12324231725037873417 11135609 187 18411418402067136195 11181472 205 17631463271789317921 11315181 36 18131070442682300347 11408170 132 18340772542035372436 11409948 41 16701475468513903334 11456790 92 12901544654523290342 11607047 141 17386839514031704818 12082328 90 18411133637651631943 12539765 74 18412267203189498343 12592606 108 10663818585621323561 12838862 33 18187352277152976780 13383665 225 18261690181272217412 13673619 4 11527956646901211146 13947947 74 18272373083059175874 14040221 8 18187653449788411742 14117953 113 18335150821657532828 150020 25 17988647427769153166 15183329 4 18131349675327509723 15247644 1 14907905977030708588 1577012 14 18408599241668855075 15840311 113 17821447976611081214 16728433 281 17986676966238115801 16994733 274 18187080633688801025 1754908 1 12540699223686348533 1754911 235 18342740723409236397 17686467 74 18040996293971617033 1818759 1 13758358903647558109 18365409 1 17986672778085521310 19301679 30 11531300245029275312 195137 175 18341899576219899697 2026 5 12894813393331805356 21150785 3 18341894108626058091 21267235 1 10015592705294199994 21298829 104 18261114071190600533 21360443 126 18339079392997760726 21792934 111 18261384543389143800 21792938 703 13542171828405373213 23576562 1 17986663973708070629 24771293 8 18113617893907931549 3178227 256 11025795405618330498 335507 130 18337674230765825679 3633792 109 18413112744636319857 3711267 37 17676211239330586061 4073 2 18187086144559564635 4516262 110 17968930870487818361 45270241 37 18341056224435752758 4616759 239 12973885867861019269 5470011 282 16558753455474105036 5758199 1 17894347770548789547 5937810 71 18202289066109139673 > 625.11 30.19 2.71 1.19 35.32 0.72 0.11 18.52 7.95 0.21 0.46 -1.66 -0.04 -0.03 > 1345.827 > 340 > 2 5 10 $$$$