70173003 -OEChem-05072419123D 66 66 0 1 0 0 0 0 0999 V2000 -3.5439 0.3962 1.3522 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1619 -1.1643 0.2182 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0647 1.4723 -2.6284 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6145 3.1993 -0.8524 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4364 2.0102 3.2519 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1240 -2.2845 -1.3136 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5134 -0.0931 -0.8209 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0793 -0.2578 -0.9375 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4074 1.0214 -1.4467 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4131 2.1173 -0.3794 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8460 1.5747 0.9388 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4884 -0.6798 0.4109 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9690 2.5873 2.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7380 -1.9728 1.3062 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3201 -2.4745 1.0604 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6798 -1.3258 0.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0898 -1.8560 0.6191 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1369 -0.7478 0.4684 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5504 -1.2802 0.2215 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4102 -1.1266 -1.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6008 -0.1728 0.0834 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0229 -0.6353 -0.2533 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0363 0.5101 -0.3188 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4720 0.0363 -0.5686 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8353 -0.6890 -0.8125 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4914 1.1754 -0.6091 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8852 0.6599 -0.9345 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9039 -1.0519 -1.6750 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3702 0.8041 -1.7329 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4294 2.5031 -0.2418 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7821 1.3250 0.8298 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1050 -1.4900 0.8209 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0194 2.8303 2.2666 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4200 3.5070 1.8503 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8697 0.8078 -0.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7704 -1.3929 2.2360 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4067 -2.8354 1.4086 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0423 0.7440 -3.2723 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3118 -3.0836 0.1481 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0134 -3.1192 1.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7003 2.8810 -0.9454 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3752 -0.6770 0.0613 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6865 -0.7093 1.7979 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0788 -2.4647 -0.2936 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3895 -2.5202 1.4392 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8479 -0.0907 -0.3611 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1393 -0.1306 1.3753 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8391 -1.9455 1.0442 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5502 -1.8876 -0.6918 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2727 0.5282 -0.6948 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6278 0.3980 1.0204 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0118 -1.1664 -1.2128 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3467 -1.3588 0.5051 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7412 1.2079 -1.1119 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0066 1.0708 0.6236 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5275 2.6692 3.9610 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5027 -0.5122 -1.5184 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7582 -0.6751 0.2161 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0286 0.2451 -1.3478 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5151 -1.4565 -1.1929 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0189 -0.5421 0.2553 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5098 1.6913 0.3577 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1952 1.9116 -1.3652 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9040 0.1694 -1.9129 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5998 1.4886 -0.9563 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2225 -0.0601 -0.1820 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 12 1 0 0 0 0 2 14 1 0 0 0 0 3 9 1 0 0 0 0 3 38 1 0 0 0 0 4 10 1 0 0 0 0 4 41 1 0 0 0 0 5 13 1 0 0 0 0 5 56 1 0 0 0 0 6 20 2 0 0 0 0 7 8 1 0 0 0 0 7 20 1 0 0 0 0 7 35 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 29 1 0 0 0 0 10 11 1 0 0 0 0 10 30 1 0 0 0 0 11 13 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 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 15 16 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 17 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 18 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 19 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 21 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 25 1 0 0 0 0 21 22 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 23 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 24 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 26 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 26 27 1 0 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 27 66 1 0 0 0 0 M END > 70173003 > 1.2 > 1 62 55 54 13 108 40 29 80 25 2 57 102 36 104 103 60 50 77 5 72 63 38 86 3 89 58 71 85 44 101 20 93 19 69 91 76 74 45 68 42 9 12 107 98 95 41 96 35 70 56 47 39 67 82 110 32 46 6 100 26 52 65 79 34 111 105 27 78 15 87 64 8 11 30 81 90 99 33 73 43 97 51 75 7 31 109 59 49 66 23 83 28 61 94 106 48 84 92 22 21 14 24 10 16 88 37 53 4 17 18 > 20 1 -0.56 10 0.28 11 0.28 12 0.56 13 0.28 14 0.28 2 -0.56 20 0.57 25 0.06 3 -0.68 35 0.37 38 0.4 4 -0.68 41 0.4 5 -0.68 56 0.4 6 -0.57 7 -0.73 8 0.3 9 0.28 > 16.2 > 12 1 1 acceptor 1 2 acceptor 1 27 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 donor 6 1 8 9 10 11 12 rings > 27 > 5 > 0 > 0 > 0 > 0 > 1 > 2 > 042EC14B00000001 > 33.0483 > 60.95 > 10429389 143 16153974778269917775 10670039 82 18341895178035900936 11607047 191 11599466714909720351 12082328 90 17346602946184695366 13941219 33 10519987071271042995 14118638 360 18342739581512808242 15183329 4 18408885119119133922 15264996 163 18129667391835010417 15461852 350 18341330080725945142 16994733 274 16371838545227424173 1754908 1 11891335405460690556 21057603 95 18334023779016030973 21150785 3 18202562891437657830 21403212 168 10015589428761855383 3711267 37 17095819802262357132 4169191 19 18409170979399982402 437795 83 18273219677892297408 54039377 194 14261350288524443030 57676310 167 11095624273183094523 9953998 17 11169911702191562754 > 515.45 31.63 2.73 1.88 111.88 0.91 0.82 6.59 -16.31 -3.72 0.73 -3.64 1.17 -1.91 > 988.828 > 312.1 > 2 5 10 $$$$