46861530 -OEChem-05102413403D 52 56 0 0 0 0 0 0 0999 V2000 -0.3695 -3.9334 2.4447 S 0 0 0 0 0 0 0 0 0 0 0 0 5.9869 -0.2814 -0.3890 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 1.0124 -1.8505 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4007 1.2867 0.3669 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5395 -0.9675 -1.1340 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0575 0.1183 -0.9156 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1405 0.2764 -1.6944 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9250 1.1761 -1.1110 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7787 1.6360 0.6943 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8776 2.0718 -0.2298 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8614 3.0667 0.2491 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6819 0.7680 0.1611 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1774 0.7292 -0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9882 1.3977 0.2852 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1434 -0.4978 -0.6686 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7314 -0.3878 -0.7485 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7653 0.8393 -0.0861 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9204 -1.0564 -1.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5739 -2.4309 -1.2836 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6499 -0.1511 -1.4466 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0190 -0.8064 -1.2969 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2620 -3.1349 0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1105 0.9114 0.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3175 1.5814 0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8289 -4.0356 0.1747 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2496 1.1005 1.2732 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9961 -2.9881 1.1616 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7166 2.5043 1.0255 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6593 2.0239 2.2413 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8873 -4.5426 1.4541 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8696 2.7139 2.1217 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0684 1.4158 1.7169 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8800 2.1406 0.1749 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8352 1.7729 -1.2701 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1488 3.4381 -0.4772 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1802 3.8028 0.9770 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3409 2.1793 0.8522 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9998 2.3515 0.8067 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0219 -1.0683 -0.9363 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1410 1.3739 0.1814 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9596 -1.9889 -1.5907 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5584 -2.7615 -1.6293 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0993 -2.7284 -2.0954 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0165 -1.5776 -0.5239 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2902 -1.2634 -2.2547 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5363 -4.3075 -0.5983 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3157 0.5602 1.3723 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8682 -2.3728 1.3291 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6540 3.0443 0.9411 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0242 2.2065 3.1047 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6073 -5.2425 1.8542 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1592 3.4245 2.8917 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 1 30 1 0 0 0 0 2 12 2 0 0 0 0 3 20 2 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 4 37 1 0 0 0 0 5 16 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 7 1 0 0 0 0 6 21 1 0 0 0 0 6 23 1 0 0 0 0 7 8 2 0 0 0 0 8 24 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 17 1 0 0 0 0 14 38 1 0 0 0 0 15 18 2 0 0 0 0 15 39 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 19 22 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 21 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 25 1 0 0 0 0 22 27 2 0 0 0 0 23 24 1 0 0 0 0 23 26 2 0 0 0 0 24 28 2 0 0 0 0 25 30 2 0 0 0 0 25 46 1 0 0 0 0 26 29 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 28 31 1 0 0 0 0 28 49 1 0 0 0 0 29 31 2 0 0 0 0 29 50 1 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 M END > 46861530 > 1.2 > 1 103 91 40 58 106 59 95 69 109 111 81 100 28 117 85 78 92 5 94 65 90 47 15 4 93 67 120 36 53 45 113 98 64 22 3 11 27 44 68 54 74 119 89 87 88 20 76 102 30 17 110 72 75 62 29 60 50 25 77 107 57 73 34 24 80 118 82 35 83 108 52 97 96 121 122 86 116 123 13 48 38 41 61 19 7 37 63 10 32 16 12 6 66 115 23 9 33 79 51 84 71 56 21 14 2 99 18 101 26 46 114 42 31 112 104 39 49 8 105 70 43 55 > 48 1 -0.08 10 -0.2 11 -0.2 12 0.63 13 0.12 14 -0.15 15 -0.15 16 0.12 17 -0.15 18 -0.15 19 0.48 2 -0.57 20 0.57 21 0.32 22 -0.18 23 -0.15 24 0.23 25 -0.15 26 -0.15 27 -0.11 28 -0.15 29 -0.15 3 -0.57 30 -0.11 31 -0.15 32 0.1 33 0.1 34 0.1 35 0.1 36 0.1 37 0.37 38 0.15 39 0.15 4 -0.55 40 0.15 41 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.48 50 0.15 51 0.15 52 0.15 6 0.31 7 -0.42 8 -0.23 9 -0.1 > 9.6 > 7 1 2 acceptor 1 3 acceptor 1 4 donor 5 1 22 25 27 30 rings 5 6 7 8 23 24 rings 6 13 14 15 16 17 18 rings 6 23 24 26 28 29 31 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 02CB0CDA00000001 > 87.6895 > 35.627 > 10906281 52 18342747338434325876 10985338 8 17058369172181342917 11007060 377 18271245027258241336 11112241 14 18261961743653585059 1200032 147 17416706656451932409 12166972 35 12751233744463583082 12717326 25 17967535662777630490 12988421 55 18334566941273176324 14020679 6 18338232773454735936 14739800 52 17559086840743382323 15183329 4 17275106133084039308 15297060 5 15913330157419496029 15347590 135 18338528521140742371 15448158 71 18128552478908158545 15927050 60 18336256916690334558 16112460 7 18411415099384549800 17913733 40 18114744836906322715 19304152 47 18335148557598428921 20511986 3 17987225639382121057 21424621 283 18413671309887262512 22224240 67 18333447643031709159 23559900 14 9943220659087997053 244849 19 17985579751568231094 3411729 13 18268710515670296911 397830 11 15213305291706780460 4073 2 18191583254822951520 484985 159 14924779185043482171 508180 173 16988846111876090216 57527573 199 18412270536368248660 5895379 119 16912005410339560683 6328613 192 18271525407572763732 6700243 42 11315413241407657874 7288768 16 18411422821018478834 > 605.17 16.17 4.97 1.9 20.37 6.59 -0.56 -22.9 -1.54 0.43 -3.47 -2.66 0.49 -1.12 > 1308.273 > 333.4 > 2 5 10 $$$$