HMDB0061528 RDKit 3D PE(MonoMe(11,5)/DiMe(9,3)) 132133 0 0 0 0 0 0 0 0999 V2000 8.3014 4.9393 -0.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4654 5.0777 0.6818 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6878 4.4764 0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3822 3.0108 -0.2424 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5713 2.3253 -0.8840 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1588 0.9099 -1.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3165 -0.0973 -0.2018 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8043 -1.2455 -0.8026 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7927 -2.5760 -0.1603 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3610 -0.8659 -2.0451 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7450 -1.7004 -3.0537 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3206 -2.0928 -2.8790 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2776 -1.0609 -2.8703 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2822 0.0040 -1.8455 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2235 -0.4346 -0.4282 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9478 -1.2317 -0.1773 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8943 -1.7160 1.2327 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6966 -2.5130 1.5413 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3863 -1.9057 1.5888 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7449 -1.1794 0.4667 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3367 -0.8614 0.9759 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1021 -1.2010 2.1567 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3704 -0.2575 0.2278 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9582 -0.0061 0.7441 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5551 -1.3415 1.0005 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5205 -2.1039 -0.3122 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8876 -3.4374 -0.1716 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7878 -4.1065 -1.7445 P 0 0 0 0 0 5 0 0 0 0 0 0 -0.5239 -3.6146 -2.4143 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0928 -3.5980 -2.6848 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7785 -5.7868 -1.5536 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4825 -6.1825 -0.4377 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3844 -7.7073 -0.3854 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9672 -8.2285 -1.5973 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8560 -1.3558 1.5647 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1206 -1.9355 2.7725 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0980 -2.4409 3.3551 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4474 -1.9946 3.3753 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8744 -0.7233 4.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0545 0.4337 3.0538 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1206 0.0716 2.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4128 -0.2945 2.6889 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4605 -0.6370 1.6884 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8469 0.4821 0.7587 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3942 1.6628 1.5359 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8261 2.7844 0.6283 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0590 3.0942 0.3354 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.1380 4.1371 -0.4944 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4178 4.6940 -0.9916 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7743 4.1380 -2.3178 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7674 4.4630 -3.3694 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8591 4.5525 -0.7722 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4127 5.6904 -1.6106 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0364 3.6781 -0.0492 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5667 3.7314 -0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5999 0.4378 -2.1734 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7656 4.0066 0.0235 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7080 4.7636 -1.2865 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6273 5.8239 -0.2502 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2474 4.5287 1.6376 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6924 6.1423 0.9088 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7854 4.9487 -0.9741 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6018 4.5587 0.6397 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5269 2.8912 -0.9086 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1786 2.4771 0.7062 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8520 2.8396 -1.8052 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4285 2.3023 -0.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7424 -0.0745 0.7901 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0095 -3.2551 -0.4805 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8076 -3.0315 -0.1817 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6045 -2.3968 0.9431 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3480 -2.6700 -3.1326 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8916 -1.2738 -4.1017 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1180 -2.8301 -3.7360 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2754 -2.7803 -1.9919 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2401 -1.5252 -2.9633 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3564 -0.5173 -3.8726 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0065 0.8338 -2.0279 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2787 0.5601 -2.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0751 0.5072 0.1822 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1003 -0.9120 -0.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0620 -0.6985 -0.4638 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0486 -2.1362 -0.8274 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0248 -0.8369 1.9396 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8270 -2.3736 1.3496 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6975 -3.3587 0.7478 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8857 -3.1543 2.4934 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6400 -2.7643 1.8347 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2414 -1.2906 2.5713 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7064 -1.7916 -0.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1369 -0.1371 0.2984 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4676 0.5282 -0.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9293 0.6842 1.6014 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9139 -1.9022 1.6989 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0782 -1.5987 -1.1281 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4436 -2.1056 -0.6359 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8483 -4.2571 -2.6937 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0564 -5.7085 0.4638 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5535 -5.8799 -0.5529 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8565 -8.0707 0.5330 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3112 -8.0213 -0.3566 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8617 -7.5834 -2.4093 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5971 -9.1620 -1.8599 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1697 -2.3591 2.6024 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4494 -2.7826 4.1778 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7865 -0.7957 4.6305 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0491 -0.4175 4.7066 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1350 0.6665 2.4837 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3242 1.3222 3.6415 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2094 0.9085 1.3193 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7378 -0.7949 1.4532 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7338 0.4455 3.4392 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2096 -1.2364 3.2834 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4178 -0.9510 2.2025 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1842 -1.5151 1.0674 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0032 0.8352 0.1499 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6521 0.1521 0.0711 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2467 1.2807 2.1184 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6004 2.0072 2.2225 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2663 5.8099 -1.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2187 4.5241 -0.2212 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8191 4.3841 -2.6348 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7980 2.9974 -2.2685 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1682 4.1835 -4.4032 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8304 3.8972 -3.2917 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5611 5.5522 -3.4380 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5825 6.2546 -1.0825 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0029 5.4165 -2.5817 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2279 6.4575 -1.6847 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1521 2.9674 -0.7694 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1733 4.7072 -0.3954 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1993 3.4236 0.9525 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 2 0 7 8 1 0 8 9 1 0 8 10 2 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 1 0 20 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 28 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 25 35 1 0 35 36 1 0 36 37 2 0 36 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 49 50 1 0 50 51 1 0 48 52 2 0 52 53 1 0 52 54 1 0 54 55 1 0 10 56 1 0 56 6 1 0 54 46 2 0 1 57 1 0 1 58 1 0 1 59 1 0 2 60 1 0 2 61 1 0 3 62 1 0 3 63 1 0 4 64 1 0 4 65 1 0 5 66 1 0 5 67 1 0 7 68 1 0 9 69 1 0 9 70 1 0 9 71 1 0 11 72 1 0 11 73 1 0 12 74 1 0 12 75 1 0 13 76 1 0 13 77 1 0 14 78 1 0 14 79 1 0 15 80 1 0 15 81 1 0 16 82 1 0 16 83 1 0 17 84 1 0 17 85 1 0 18 86 1 0 18 87 1 0 19 88 1 0 19 89 1 0 20 90 1 0 20 91 1 0 24 92 1 0 24 93 1 0 25 94 1 1 26 95 1 0 26 96 1 0 30 97 1 0 32 98 1 0 32 99 1 0 33100 1 0 33101 1 0 34102 1 0 34103 1 0 38104 1 0 38105 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 49120 1 0 49121 1 0 50122 1 0 50123 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 M END