46948262 -OEChem-04192423173D 46 49 0 0 0 0 0 0 0999 V2000 -5.8513 2.4940 0.0435 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0622 0.1506 0.3338 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9129 -3.4475 0.7147 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5978 3.5079 -0.6778 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4682 1.7576 1.1289 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1964 -1.2983 -0.1836 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1416 1.4222 -1.1026 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0755 2.7231 1.0880 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0286 -0.9012 -0.0273 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6551 -1.0588 0.1266 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2734 0.4919 0.0957 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9984 -2.2870 0.0733 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8149 -2.0449 -0.2512 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0502 1.0829 0.3132 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4960 1.2351 0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7997 -3.4108 -0.1502 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4374 -2.4009 0.2398 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1828 -3.2946 -0.3098 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6032 -1.1339 -0.1676 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5581 0.2109 -0.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1728 0.0496 -0.6375 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2814 1.2113 -1.1252 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4190 -2.1560 0.3176 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9334 1.9997 1.0916 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3739 -0.8111 -0.1366 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8043 -1.9946 0.3332 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4634 1.9426 -1.1671 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3908 3.2845 0.6808 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8126 2.6756 -0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8911 -1.9739 -0.3766 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7239 2.1024 0.4641 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3538 -4.4016 -0.2081 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7794 -4.1866 -0.4831 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6927 -0.5047 -0.5731 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5380 0.8485 -1.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9870 0.6315 -1.9965 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0535 -3.0996 0.6967 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6003 1.8781 -1.8495 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3713 2.0597 2.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4557 -0.7058 -0.1297 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4409 -2.7908 0.7081 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0910 1.9395 -2.0509 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8454 3.7443 -0.1454 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7756 2.5456 1.1968 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7078 4.0550 1.3873 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7247 3.2630 -0.0263 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 7 1 0 0 0 0 1 28 1 0 0 0 0 2 10 1 0 0 0 0 2 14 1 0 0 0 0 3 17 2 0 0 0 0 6 17 1 0 0 0 0 6 19 1 0 0 0 0 6 34 1 0 0 0 0 7 20 1 0 0 0 0 7 38 1 0 0 0 0 8 24 1 0 0 0 0 8 29 2 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 10 12 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 15 22 1 0 0 0 0 15 24 2 0 0 0 0 16 18 1 0 0 0 0 16 32 1 0 0 0 0 18 33 1 0 0 0 0 19 21 2 0 0 0 0 19 23 1 0 0 0 0 20 21 1 0 0 0 0 20 25 2 0 0 0 0 21 35 1 0 0 0 0 22 27 2 0 0 0 0 22 36 1 0 0 0 0 23 26 2 0 0 0 0 23 37 1 0 0 0 0 24 39 1 0 0 0 0 25 26 1 0 0 0 0 25 40 1 0 0 0 0 26 41 1 0 0 0 0 27 29 1 0 0 0 0 27 42 1 0 0 0 0 28 43 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 29 46 1 0 0 0 0 M END > 46948262 > 1 > 2 102 27 76 87 61 55 86 28 37 7 3 77 41 40 12 99 31 98 71 39 101 49 81 19 84 57 9 20 78 15 89 103 45 13 54 79 52 64 90 48 50 92 73 42 66 60 100 8 36 46 56 29 14 75 38 85 83 11 10 95 51 94 43 70 35 22 72 69 58 24 93 59 80 26 82 47 91 53 34 21 23 16 67 96 25 88 44 33 65 5 97 63 4 74 6 68 1 62 18 32 17 30 > 42 1 1.33 10 0.14 11 -0.05 12 0.09 13 -0.15 14 -0.01 15 0.05 16 -0.15 17 0.54 18 -0.15 19 0.12 2 -0.28 20 0.2 21 -0.15 22 -0.15 23 -0.15 24 0.16 25 -0.15 26 -0.15 27 -0.15 28 0.11 29 0.16 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.37 35 0.15 36 0.15 37 0.15 38 0.42 39 0.15 4 -0.65 40 0.15 41 0.15 42 0.15 46 0.15 5 -0.65 6 -0.55 7 -0.76 8 -0.62 > 6 > 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 1 8 acceptor 5 2 9 10 11 14 rings 6 19 20 21 23 25 26 rings 6 8 15 22 24 27 29 rings 6 9 10 12 13 16 18 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 02CC5FA600000002 > 84.6562 > 55.944 > 10050765 1 18410292501744016367 10190206 1 18059592299351260560 10439779 11 18336821004761882496 10675989 125 18265895761587039442 10816530 90 18337676300781741998 10906281 52 17822020851848924980 12293681 160 17917437587635942074 12390115 104 18410581699297797711 12422481 6 17385995192154011140 13540713 4 18336846267881499506 13944108 23 18197219148777842140 14118638 360 18409725188630777959 14251764 75 18341054017349478785 14394314 77 18270688572087701897 14400156 266 17843976841221251998 14429114 114 18339921520194093033 14790565 3 18192998351351373604 15289351 153 18412535523466455296 15347590 135 17968949707645206907 15351339 4 18341040853185260833 18608769 82 18194687196858881875 19053607 189 18339630196604224016 19304671 126 17846225414327789236 20058555 10 18410573959888679701 21033648 144 18270972340017265883 21033648 29 18040160604309081355 21279426 13 18270973444424767086 21307412 95 9799149426108712771 21859007 373 18198334264396403312 23559900 14 18268987583636742819 23569914 152 17412483342068743620 2747138 104 18043266815131839771 2748736 6 18337098029719931917 2838139 119 18270954760763037438 3411729 13 18261105301548052674 397830 11 11098140024047370012 4058900 60 18260834804243941586 4073 2 18259989284039035947 437795 171 17973438807052444757 5104073 3 18186800262344774707 5385378 56 18410296943304326410 636775 72 18123747819263548936 7288768 16 18113899377247983227 > 562.24 18.5 4.83 0.94 4.16 0.26 -0.03 -21.18 -1.18 0.75 0.45 -0.29 -0.45 0.58 > 1231.259 > 306.5 > 2 5 10 $$$$