HMDB0061511 RDKit 3D PE(DiMe(9,5)/DiMe(9,5)) 135136 0 0 0 0 0 0 0 0999 V2000 -17.2112 2.8099 1.8047 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.1769 3.2216 0.8000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.8011 2.6643 1.1231 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.8887 1.1744 1.1346 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5528 0.5273 1.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5723 0.9270 0.4183 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6137 1.8162 0.5600 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.9369 1.9085 -0.5766 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7896 2.8011 -0.8042 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5302 1.9746 -0.7781 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3748 1.2947 0.5409 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1177 0.4506 0.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8817 1.2563 0.3857 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6170 0.4255 0.4532 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5856 -0.6692 -0.5715 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3159 -1.4766 -0.5268 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1773 -0.6171 -0.8603 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3679 0.5699 -1.2632 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8318 -0.9779 -0.7796 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1912 -0.0651 -1.1306 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5213 -0.7429 -0.9306 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6824 -1.2832 0.4731 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6671 -2.1305 0.8370 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8276 -2.7424 2.3851 P 0 0 0 0 0 5 0 0 0 0 0 0 1.6380 -1.8347 3.2818 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7190 -2.8708 3.0771 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4685 -4.2893 2.3044 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5207 -5.2930 2.3114 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2690 -6.6184 2.2329 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1320 -6.6785 3.4049 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5912 0.1211 -1.2744 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5014 -0.1686 -2.2816 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3516 -1.2448 -2.8845 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5738 0.8333 -2.5508 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5516 0.3896 -3.5772 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3370 -0.8304 -3.3968 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3195 -1.0044 -2.3195 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8155 -0.9450 -0.9229 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9481 -1.1998 0.0747 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6109 -2.5198 -0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7035 -2.6361 1.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6718 -1.5060 0.7833 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7894 -0.4089 1.4816 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7352 0.3671 1.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1099 1.6691 1.5828 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5965 2.8348 0.7733 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9898 4.1454 1.3727 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4728 4.3519 1.4817 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1648 4.3061 0.1502 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2996 -0.2454 -0.0762 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4039 0.2566 -0.9251 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6190 -1.4331 -0.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8811 -2.4522 -1.2802 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4710 1.0471 -1.4998 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9901 0.8572 -2.8924 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5159 0.4149 -0.8760 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3882 -0.6085 -1.4974 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.0255 3.5847 1.8922 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.7290 1.8846 1.4341 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.7181 2.6424 2.7649 H 0 0 0 0 0 0 0 0 0 0 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1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 44 50 2 0 50 51 1 0 50 52 1 0 52 53 1 0 8 54 2 0 54 55 1 0 54 56 1 0 56 57 1 0 56 6 2 0 52 42 2 0 1 58 1 0 1 59 1 0 1 60 1 0 2 61 1 0 2 62 1 0 3 63 1 0 3 64 1 0 4 65 1 0 4 66 1 0 5 67 1 0 5 68 1 0 9 69 1 0 9 70 1 0 10 71 1 0 10 72 1 0 11 73 1 0 11 74 1 0 12 75 1 0 12 76 1 0 13 77 1 0 13 78 1 0 14 79 1 0 14 80 1 0 15 81 1 0 15 82 1 0 16 83 1 0 16 84 1 0 20 85 1 0 20 86 1 0 21 87 1 6 22 88 1 0 22 89 1 0 26 90 1 0 28 91 1 0 28 92 1 0 29 93 1 0 29 94 1 0 30 95 1 0 30 96 1 0 34 97 1 0 34 98 1 0 35 99 1 0 35100 1 0 36101 1 0 36102 1 0 37103 1 0 37104 1 0 38105 1 0 38106 1 0 39107 1 0 39108 1 0 40109 1 0 40110 1 0 41111 1 0 41112 1 0 45113 1 0 45114 1 0 46115 1 0 46116 1 0 47117 1 0 47118 1 0 48119 1 0 48120 1 0 49121 1 0 49122 1 0 49123 1 0 51124 1 0 51125 1 0 51126 1 0 53127 1 0 53128 1 0 53129 1 0 55130 1 0 55131 1 0 55132 1 0 57133 1 0 57134 1 0 57135 1 0 M END