HMDB0061565 RDKit 3D PS(DiMe(11,5)/DiMe(9,5)) 144145 0 0 0 0 0 0 0 0999 V2000 -12.2600 3.3971 -4.6422 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5934 3.5770 -4.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2092 2.3380 -3.4812 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5238 1.6692 -2.3597 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1322 1.1757 -2.5658 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7366 0.4978 -1.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6865 -0.7939 -1.0377 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.3127 -1.0354 0.1954 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1311 -2.3279 0.8616 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6073 -2.6359 1.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4845 -3.9301 1.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1632 -4.5065 1.9386 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1248 -3.7147 2.6122 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5587 -2.6249 1.7933 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5278 -1.8016 2.6052 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9599 -0.7536 1.6611 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9817 0.1677 2.3071 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3848 1.1552 1.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5821 0.4261 0.3082 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3769 -0.8170 0.4685 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0529 1.0578 -0.7981 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2489 0.4656 -1.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1795 0.2679 -1.4081 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4091 -0.2941 -0.0494 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8120 -0.2446 0.1989 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0844 -0.8294 1.7516 P 0 0 0 0 0 5 0 0 0 0 0 0 3.4578 -1.4580 1.8245 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9415 0.4803 2.8298 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9365 -1.9614 2.1877 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5289 -3.1424 2.6141 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4820 -4.1585 3.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3641 -4.4166 1.8831 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1359 -5.4076 3.4831 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8985 -5.4092 4.4723 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8890 -6.5754 2.7830 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8897 -0.4674 -2.3696 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9508 0.0582 -3.0685 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2998 1.2406 -2.8613 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6859 -0.7897 -4.0705 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7504 -1.5848 -3.2923 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 -0.6202 -2.6312 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7357 -1.3758 -1.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7550 -0.5073 -1.1201 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5888 0.2261 -2.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6384 1.1276 -1.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5321 0.3100 -0.6293 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6355 1.0804 0.0413 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9057 1.0408 -0.2481 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5977 1.8302 0.5373 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0689 2.0285 0.4942 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4874 3.3095 -0.1332 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0164 3.4380 -0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6564 2.3316 -0.9115 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1681 2.5544 -0.8544 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7176 2.4411 1.4125 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0229 3.4163 2.4934 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4693 1.9431 1.0718 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1617 2.3027 1.7238 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0987 0.1950 0.8377 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6653 0.4168 2.2497 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3770 1.1474 -0.1109 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2994 2.6211 0.0691 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2965 3.9825 -5.6318 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0155 2.3552 -4.9055 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4448 3.8490 -4.0279 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3103 4.1242 -4.6938 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4589 4.3081 -3.1437 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3864 1.5991 -4.3437 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.2475 2.6131 -3.0983 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4633 2.4049 -1.4932 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1162 0.7670 -1.9860 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1045 0.4217 -3.3648 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3911 1.9953 -2.7092 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6048 -2.3247 1.8810 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5978 -3.1600 0.3147 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2458 -1.7694 1.6735 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1400 -2.5648 0.0624 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1757 -4.7028 1.2304 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0272 -3.7570 2.7416 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7833 -4.8159 0.8999 H 0 0 0 0 0 0 0 0 0 0 0 0 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0 0 0 0 0 0 0 0 0 0 -0.1352 -3.7440 3.8574 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2872 -4.4286 1.0632 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0528 -3.6284 1.8492 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4676 -6.8584 1.9961 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1742 -0.1482 -4.7987 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9986 -1.4742 -4.5672 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3292 -2.2455 -3.9564 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2594 -2.2270 -2.5294 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2601 -0.1125 -3.4808 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1540 0.1064 -2.0507 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1374 -1.8511 -0.9656 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1848 -2.2128 -2.3553 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3353 -1.1233 -0.4076 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1890 0.2575 -0.5136 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9005 0.8468 -2.7462 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0829 -0.5205 -2.8014 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1790 1.6371 -2.3177 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0948 1.8616 -0.8487 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0479 -0.4550 -1.2782 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9474 -0.1972 0.1702 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5175 1.8718 1.5056 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4656 1.1725 -0.1186 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1550 3.4414 -1.1622 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1548 4.1562 0.5387 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3216 4.3965 -0.5986 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4119 3.4958 0.9168 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3175 2.3044 -1.9597 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4012 1.3383 -0.4644 H 0 0 0 0 0 0 0 0 0 0 0 0 18.6097 1.5226 -0.9710 H 0 0 0 0 0 0 0 0 0 0 0 0 18.4591 3.2190 -1.6695 H 0 0 0 0 0 0 0 0 0 0 0 0 18.4960 2.9820 0.1135 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2432 4.4333 2.1167 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8107 3.0265 3.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1209 3.5237 3.1318 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5046 1.4148 1.7740 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3112 2.6895 2.7286 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6738 3.1375 1.1423 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5687 0.5195 2.3367 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0411 -0.4354 2.8612 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1438 1.3352 2.6706 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3373 2.8391 0.5976 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2431 3.1177 -0.9245 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1182 3.0167 0.6866 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 26 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 31 33 1 0 33 34 2 0 33 35 1 0 23 36 1 0 36 37 1 0 37 38 2 0 37 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 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 49 55 2 0 55 56 1 0 55 57 1 0 57 58 1 0 8 59 2 0 59 60 1 0 59 61 1 0 61 62 1 0 61 6 2 0 57 47 2 0 1 63 1 0 1 64 1 0 1 65 1 0 2 66 1 0 2 67 1 0 3 68 1 0 3 69 1 0 4 70 1 0 4 71 1 0 5 72 1 0 5 73 1 0 9 74 1 0 9 75 1 0 10 76 1 0 10 77 1 0 11 78 1 0 11 79 1 0 12 80 1 0 12 81 1 0 13 82 1 0 13 83 1 0 14 84 1 0 14 85 1 0 15 86 1 0 15 87 1 0 16 88 1 0 16 89 1 0 17 90 1 0 17 91 1 0 18 92 1 0 18 93 1 0 22 94 1 0 22 95 1 0 23 96 1 0 24 97 1 0 24 98 1 0 28 99 1 0 30100 1 0 30101 1 0 31102 1 0 32103 1 0 32104 1 0 35105 1 0 39106 1 0 39107 1 0 40108 1 0 40109 1 0 41110 1 0 41111 1 0 42112 1 0 42113 1 0 43114 1 0 43115 1 0 44116 1 0 44117 1 0 45118 1 0 45119 1 0 46120 1 0 46121 1 0 50122 1 0 50123 1 0 51124 1 0 51125 1 0 52126 1 0 52127 1 0 53128 1 0 53129 1 0 54130 1 0 54131 1 0 54132 1 0 56133 1 0 56134 1 0 56135 1 0 58136 1 0 58137 1 0 58138 1 0 60139 1 0 60140 1 0 60141 1 0 62142 1 0 62143 1 0 62144 1 0 M END