HMDB0109637 RDKit 3D TG(i-19:0/10:0/i-20:0) 158157 0 0 0 0 0 0 0 0999 V2000 -2.2495 -5.3179 -3.5657 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0132 -6.4732 -2.9585 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7620 -5.9987 -1.7228 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7833 -5.4836 -0.7122 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4362 -4.9655 0.5281 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3675 -3.8113 0.2489 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9394 -3.3784 1.6129 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8342 -2.2164 1.3925 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4973 -1.6299 2.5806 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5065 -1.1299 3.5748 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9056 -0.4502 4.5812 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1931 -1.3891 3.4335 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1995 -0.9410 4.3672 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0751 -0.3873 3.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4234 0.7664 2.7954 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5672 1.3089 1.8963 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4287 0.6732 1.7886 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6771 2.4717 1.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6111 2.4788 -0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6010 3.6742 -0.9321 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8716 3.9118 -1.6592 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9609 5.0139 -2.6277 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7466 6.4047 -2.2906 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5447 7.0506 -1.8111 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7037 7.0965 -2.6086 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2828 5.7484 -2.8456 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5755 5.7611 -3.6644 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0875 4.3332 -3.8178 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1305 3.4230 -4.5214 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8443 3.8537 -5.9425 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8439 2.8831 -6.5136 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4776 3.1995 -7.9519 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5438 2.2463 -8.4721 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1457 0.8067 -8.4583 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0616 0.4696 -9.2675 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3155 -0.0150 -8.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7074 -2.2063 5.0457 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8080 -1.9899 6.0734 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1030 -1.2651 7.2237 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2809 -0.7876 7.2558 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1699 -1.0514 8.3307 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1021 -0.0599 8.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9412 -0.2489 7.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6940 -1.5520 7.3073 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7933 -1.5683 6.2769 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5858 -2.8667 6.3052 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7399 -4.0412 5.9127 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1404 -4.0224 4.5732 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9406 -4.0882 3.3418 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0077 -3.0738 3.1048 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6220 -3.1633 1.7242 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6685 -2.9189 0.6001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9862 -1.5695 0.7029 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9574 -0.4246 0.7283 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1707 0.8632 0.8670 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0830 2.0647 0.9367 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9727 1.8853 2.1516 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8855 2.2897 -0.2975 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7402 -4.3539 -3.3665 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1877 -5.4626 -4.6596 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2028 -5.2701 -3.1971 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2583 -7.2274 -2.6197 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6945 -6.9087 -3.6837 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5251 -5.2580 -1.9555 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2743 -6.8966 -1.3164 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0979 -4.7163 -1.1324 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1143 -6.3321 -0.3894 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6177 -4.5662 1.1773 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9702 -5.7686 1.0575 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2483 -4.1212 -0.3384 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8634 -2.9876 -0.2453 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5108 -4.2545 2.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0771 -3.2588 2.2521 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6271 -2.5508 0.6737 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2819 -1.4133 0.8224 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1697 -2.3750 3.0825 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1364 -0.7716 2.2369 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6821 -0.3284 5.0983 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1204 -0.2327 4.1067 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8204 -1.1748 2.7884 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6773 3.3845 1.6527 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7101 2.4445 0.5671 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7337 1.5220 -0.6057 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3678 2.3540 0.5044 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1616 3.3929 -1.7265 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2823 4.5913 -0.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0752 2.9505 -2.2438 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7588 3.9210 -0.9500 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5414 4.6443 -3.6064 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1154 4.9842 -2.9273 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1323 7.0854 -3.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5715 6.6830 -1.5231 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8318 8.1816 -1.6973 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3140 6.8379 -0.7089 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5072 7.6931 -2.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5806 7.6601 -3.5716 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5873 5.0598 -3.3430 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5250 5.3203 -1.8351 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3866 6.2420 -4.6201 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3276 6.3286 -3.1021 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2567 3.9076 -2.8066 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0543 4.3084 -4.3342 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6339 2.4272 -4.5886 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1827 3.2483 -3.9892 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7839 3.8054 -6.5604 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4463 4.8650 -6.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0440 2.8913 -5.8608 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2611 1.8619 -6.5035 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0269 4.2104 -7.9514 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3606 3.2257 -8.5985 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7615 2.5086 -9.5381 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5083 2.3551 -7.9251 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0270 0.4907 -7.3864 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0466 -0.6027 -9.5878 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1076 1.0920 -10.1835 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9924 0.6336 -8.6867 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0122 -1.0549 -9.2398 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1401 -0.0711 -8.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7319 0.4500 -9.9094 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2320 -2.8895 4.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5839 -2.7665 5.4366 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8132 -2.0710 8.6351 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7743 -0.7419 9.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6106 0.9293 7.9345 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3917 0.2010 9.1812 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6782 0.5951 7.2790 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4963 -0.1290 6.1553 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2111 -1.5245 8.3149 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0505 -2.4284 7.3151 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3921 -1.4050 5.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5348 -0.7862 6.5990 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8747 -3.0472 7.3944 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5138 -2.8268 5.7674 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4505 -4.9327 5.9415 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9619 -4.2469 6.6920 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3889 -4.8915 4.5069 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4419 -3.1154 4.4462 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3589 -5.1415 3.2829 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2693 -4.0670 2.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7138 -2.1038 3.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8796 -3.4068 3.7836 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4923 -2.4918 1.6519 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0072 -4.2030 1.6282 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8795 -3.6830 0.5257 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2213 -2.9182 -0.3579 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3909 -1.4644 -0.2350 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2419 -1.5344 1.5146 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7711 -0.5254 1.4445 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4411 -0.3432 -0.2891 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5111 0.9597 -0.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6257 0.8108 1.8395 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4440 2.9341 1.1358 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3150 2.8473 2.5768 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8431 1.2624 1.9022 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3947 1.3606 2.9341 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5986 3.1275 -0.0677 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2079 2.5812 -1.1212 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4811 1.4107 -0.6061 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 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 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 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 34 36 1 0 13 37 1 0 37 38 1 0 38 39 1 0 39 40 2 0 39 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 54 55 1 0 55 56 1 0 56 57 1 0 56 58 1 0 1 59 1 0 1 60 1 0 1 61 1 0 2 62 1 0 2 63 1 0 3 64 1 0 3 65 1 0 4 66 1 0 4 67 1 0 5 68 1 0 5 69 1 0 6 70 1 0 6 71 1 0 7 72 1 0 7 73 1 0 8 74 1 0 8 75 1 0 9 76 1 0 9 77 1 0 13 78 1 1 14 79 1 0 14 80 1 0 18 81 1 0 18 82 1 0 19 83 1 0 19 84 1 0 20 85 1 0 20 86 1 0 21 87 1 0 21 88 1 0 22 89 1 0 22 90 1 0 23 91 1 0 23 92 1 0 24 93 1 0 24 94 1 0 25 95 1 0 25 96 1 0 26 97 1 0 26 98 1 0 27 99 1 0 27100 1 0 28101 1 0 28102 1 0 29103 1 0 29104 1 0 30105 1 0 30106 1 0 31107 1 0 31108 1 0 32109 1 0 32110 1 0 33111 1 0 33112 1 0 34113 1 0 35114 1 0 35115 1 0 35116 1 0 36117 1 0 36118 1 0 36119 1 0 37120 1 0 37121 1 0 41122 1 0 41123 1 0 42124 1 0 42125 1 0 43126 1 0 43127 1 0 44128 1 0 44129 1 0 45130 1 0 45131 1 0 46132 1 0 46133 1 0 47134 1 0 47135 1 0 48136 1 0 48137 1 0 49138 1 0 49139 1 0 50140 1 0 50141 1 0 51142 1 0 51143 1 0 52144 1 0 52145 1 0 53146 1 0 53147 1 0 54148 1 0 54149 1 0 55150 1 0 55151 1 0 56152 1 0 57153 1 0 57154 1 0 57155 1 0 58156 1 0 58157 1 0 58158 1 0 M END