HMDB0094458 RDKit 3D DG(i-22:0/i-16:0/0:0) 126125 0 0 0 0 0 0 0 0999 V2000 13.5432 0.1138 -4.6178 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9530 0.3573 -3.1875 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9697 1.4428 -3.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6765 0.8435 -2.4288 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0954 1.0718 -1.0276 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1260 1.5861 -0.0835 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9478 0.8061 0.2828 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9349 0.4351 -0.7078 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7742 -0.3507 -0.0576 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1254 0.4732 0.9792 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9088 -0.2457 1.5943 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3074 -1.5070 2.2327 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2532 -2.3410 2.8441 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4885 -1.8266 3.9701 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6618 -0.6178 3.8869 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5939 -0.6306 2.7992 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6362 -1.7637 2.9809 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5554 -1.9363 2.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4886 -0.9614 1.8083 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7411 0.4249 1.3995 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4742 0.6584 0.1302 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8725 0.1335 -1.0921 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8665 -1.0946 -1.3085 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3135 0.9793 -2.0129 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2558 0.5081 -3.1921 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 -0.3823 -2.8960 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9766 -0.8187 -4.2609 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3236 0.2593 -5.0377 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3829 0.3615 -2.1938 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9728 -0.0041 -0.9957 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6147 -1.1001 -0.4959 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9595 0.9223 -0.4294 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6163 0.4036 0.8298 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5907 1.4416 1.2925 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6601 1.7612 0.2914 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5183 0.6098 -0.1102 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2454 0.0119 1.0518 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1049 -1.1395 0.6495 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1627 -0.7555 -0.3607 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0485 0.3045 0.2299 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1321 0.7657 -0.6825 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0889 -0.2919 -1.1214 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8305 -0.9596 0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.6504 0.0296 0.8045 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.3639 -0.7192 1.9094 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.6211 0.7857 -0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3894 0.3288 -5.3098 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7030 0.7804 -4.8591 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1649 -0.9247 -4.7431 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2255 -0.5983 -2.7303 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6122 1.1963 -2.1655 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4659 2.4090 -2.8777 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6494 1.4865 -3.9494 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3685 1.8009 -2.8958 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9304 0.0767 -2.6339 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0338 1.7267 -1.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5344 0.0875 -0.5959 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6936 1.8691 0.8838 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7598 2.6112 -0.4532 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4118 1.4244 1.1017 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2205 -0.1260 0.8980 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5405 1.2791 -1.2674 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3071 -0.3131 -1.4486 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2200 -1.3149 0.2936 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0511 -0.6438 -0.8540 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8036 0.7365 1.8378 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7517 1.4143 0.5357 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4660 0.4829 2.2694 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2275 -0.4366 0.7162 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9158 -2.1071 1.4825 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1135 -1.2426 2.9987 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6039 -2.8341 2.0503 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8104 -3.2721 3.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2505 -1.6175 4.8090 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9062 -2.6881 4.4507 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1125 0.3508 3.9833 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9940 -0.6670 4.8476 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0638 0.3222 2.9293 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0607 -0.6150 1.7906 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2626 -1.6764 4.0388 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2384 -2.7318 3.0239 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -2.2217 1.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0220 -2.9340 2.2317 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3051 -1.4589 1.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0695 -0.8915 2.8123 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0968 1.0446 2.2297 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3304 0.8808 1.2418 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5371 0.3190 0.2675 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5907 1.7854 0.0443 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6990 1.4096 -3.7278 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4887 0.0155 -3.8658 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1243 -1.3056 -2.3992 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8380 -1.4843 -4.1487 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1784 -1.3873 -4.7834 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2891 0.4646 -5.0521 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4814 1.8957 -0.2881 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7612 1.0581 -1.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8082 0.3568 1.6024 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0200 -0.6003 0.7223 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0179 1.2180 2.2919 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0021 2.3947 1.4202 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2776 2.2915 -0.5981 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3448 2.5037 0.7967 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9868 -0.1640 -0.6943 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2955 1.0161 -0.8064 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4780 -0.4055 1.7677 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7769 0.7907 1.6250 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6007 -1.5822 1.5277 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4539 -1.9221 0.2193 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6812 -0.4054 -1.2985 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7098 -1.6870 -0.6039 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5009 -0.1302 1.1593 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4137 1.1828 0.4714 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7040 1.5603 -0.1672 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6443 1.1639 -1.6016 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6583 -1.0241 -1.8324 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8806 0.2445 -1.7267 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5825 -1.6441 -0.4817 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2065 -1.5943 0.6362 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9434 0.7704 1.2419 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.4283 -0.9290 1.6587 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8939 -1.6819 2.1391 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.3595 -0.1096 2.8229 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.2662 1.8186 -0.2758 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.5769 0.8726 0.5065 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.8426 0.2876 -1.0267 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 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 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 26 29 1 0 29 30 1 0 30 31 2 0 30 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 42 43 1 0 43 44 1 0 44 45 1 0 44 46 1 0 1 47 1 0 1 48 1 0 1 49 1 0 2 50 1 0 3 51 1 0 3 52 1 0 3 53 1 0 4 54 1 0 4 55 1 0 5 56 1 0 5 57 1 0 6 58 1 0 6 59 1 0 7 60 1 0 7 61 1 0 8 62 1 0 8 63 1 0 9 64 1 0 9 65 1 0 10 66 1 0 10 67 1 0 11 68 1 0 11 69 1 0 12 70 1 0 12 71 1 0 13 72 1 0 13 73 1 0 14 74 1 0 14 75 1 0 15 76 1 0 15 77 1 0 16 78 1 0 16 79 1 0 17 80 1 0 17 81 1 0 18 82 1 0 18 83 1 0 19 84 1 0 19 85 1 0 20 86 1 0 20 87 1 0 21 88 1 0 21 89 1 0 25 90 1 0 25 91 1 0 26 92 1 1 27 93 1 0 27 94 1 0 28 95 1 0 32 96 1 0 32 97 1 0 33 98 1 0 33 99 1 0 34100 1 0 34101 1 0 35102 1 0 35103 1 0 36104 1 0 36105 1 0 37106 1 0 37107 1 0 38108 1 0 38109 1 0 39110 1 0 39111 1 0 40112 1 0 40113 1 0 41114 1 0 41115 1 0 42116 1 0 42117 1 0 43118 1 0 43119 1 0 44120 1 0 45121 1 0 45122 1 0 45123 1 0 46124 1 0 46125 1 0 46126 1 0 M END