HMDB0094282 RDKit 3D DG(21:0/0:0/i-14:0) 117116 0 0 0 0 0 0 0 0999 V2000 -15.9063 3.4507 -2.9596 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.9861 2.1281 -2.1959 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.6469 1.7966 -1.5827 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.7932 0.4796 -0.8410 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4588 0.1176 -0.2136 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5482 -1.1711 0.5264 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2229 -1.5231 1.1654 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1018 -1.6829 0.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7815 -2.0441 0.7743 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2250 -1.0431 1.7595 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0486 0.3063 1.2143 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2218 0.5967 0.0552 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7623 0.3472 0.1379 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3254 -1.0327 0.3672 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7728 -1.0768 0.2938 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2378 -0.1714 1.3537 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7047 -0.2560 1.3368 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2257 0.1946 -0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7038 0.1575 -0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1193 1.0720 1.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3674 0.9979 0.9293 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0459 1.7015 1.7679 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0776 0.2521 0.0334 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4821 0.1783 -0.0577 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1405 -0.3977 1.1891 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7583 -1.6846 1.4326 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6079 -0.1909 1.1826 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2650 -0.9188 0.2201 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3880 -2.2711 0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8469 -3.0136 0.9420 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1606 -2.8598 -1.0645 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0941 -1.7523 -1.5634 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0410 -1.4150 -0.4501 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9699 -0.3159 -0.7981 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8326 -0.6457 -1.9783 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6575 -1.8401 -1.7221 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5699 -1.8973 -0.5839 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7104 -0.9983 -0.4148 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4046 0.4450 -0.2703 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7066 1.2489 -0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2896 2.6938 0.0909 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3504 2.9293 1.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4928 3.6136 0.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.3154 4.1969 -2.4108 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.9500 3.7934 -3.0966 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.4347 3.2530 -3.9532 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.7465 2.2052 -1.3996 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.3018 1.3757 -2.9374 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3265 2.5986 -0.8958 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8953 1.7172 -2.3848 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.0805 -0.2977 -1.5717 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.5465 0.5293 -0.0498 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7519 0.0343 -1.0656 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1015 0.9057 0.4532 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3031 -1.1538 1.3242 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7500 -1.9965 -0.2163 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3874 -2.5239 1.6545 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9633 -0.8094 1.9736 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0544 -0.7591 -0.4361 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3369 -2.4960 -0.5656 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0446 -2.3853 0.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9683 -2.9747 1.3967 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4494 -1.5080 2.3477 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0846 -0.9411 2.5336 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7368 0.9766 2.1004 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0931 0.7181 0.9932 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5662 0.0467 -0.8804 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3027 1.7114 -0.2366 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3255 0.9755 0.9856 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2316 0.7099 -0.8029 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7515 -1.8051 -0.2733 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4906 -1.2753 1.4503 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5104 -2.1290 0.4289 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4761 -0.7665 -0.7341 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6517 -0.3508 2.3468 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4323 0.8918 1.0315 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4139 -1.3404 1.4275 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2850 0.3151 2.1719 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5373 -0.4679 -0.8407 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5170 1.2386 -0.2218 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3988 0.5446 -1.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3111 -0.8533 0.0972 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3623 0.7625 2.0623 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4765 2.1104 0.8908 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7018 -0.5676 -0.8774 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9560 1.1411 -0.3448 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7387 0.2296 2.0632 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0849 -1.9946 0.7818 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9979 -0.3913 2.2265 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8435 0.9005 1.0457 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7122 -3.7118 -0.6527 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4301 -3.1671 -1.8243 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5683 -2.0520 -2.5093 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4189 -0.8609 -1.7129 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4514 -1.2046 0.4797 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6220 -2.3631 -0.2376 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5775 -0.0570 0.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3194 0.5820 -1.0478 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1166 -0.9305 -2.8537 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3446 0.2373 -2.4125 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1922 -2.1007 -2.7061 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9633 -2.7409 -1.6372 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9006 -1.8547 0.3647 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9104 -2.9964 -0.5031 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5001 -1.1777 -1.2062 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2481 -1.3248 0.5398 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0111 0.8918 -1.1989 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7775 0.6829 0.5932 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3841 1.1522 -0.8971 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2144 0.8914 0.8615 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7471 2.9279 -0.8736 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3062 2.9033 0.8485 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5068 3.9244 1.6936 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3925 2.1464 2.0228 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1186 4.6366 0.3447 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8750 3.6716 -0.9426 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2646 3.2955 0.8180 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 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 25 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 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 41 43 1 0 1 44 1 0 1 45 1 0 1 46 1 0 2 47 1 0 2 48 1 0 3 49 1 0 3 50 1 0 4 51 1 0 4 52 1 0 5 53 1 0 5 54 1 0 6 55 1 0 6 56 1 0 7 57 1 0 7 58 1 0 8 59 1 0 8 60 1 0 9 61 1 0 9 62 1 0 10 63 1 0 10 64 1 0 11 65 1 0 11 66 1 0 12 67 1 0 12 68 1 0 13 69 1 0 13 70 1 0 14 71 1 0 14 72 1 0 15 73 1 0 15 74 1 0 16 75 1 0 16 76 1 0 17 77 1 0 17 78 1 0 18 79 1 0 18 80 1 0 19 81 1 0 19 82 1 0 20 83 1 0 20 84 1 0 24 85 1 0 24 86 1 0 25 87 1 1 26 88 1 0 27 89 1 0 27 90 1 0 31 91 1 0 31 92 1 0 32 93 1 0 32 94 1 0 33 95 1 0 33 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 42112 1 0 42113 1 0 42114 1 0 43115 1 0 43116 1 0 43117 1 0 M END