HMDB0067648 RDKit 3D TG(i-22:0/13:0/i-15:0) 161160 0 0 0 0 0 0 0 0999 V2000 3.8841 -0.7447 4.1999 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2700 0.5290 3.4666 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3810 0.2851 1.9754 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0453 -0.1882 1.4893 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0109 -0.4708 0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9960 -1.5227 -0.4242 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7153 -2.8146 0.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6318 -3.9224 -0.0974 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5927 -4.3598 -1.5175 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2094 -4.8861 -1.8521 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1056 -5.3994 -3.2565 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3336 -4.4223 -4.3435 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2727 -3.3548 -4.3032 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2422 -2.4499 -3.4394 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2632 -3.3283 -5.2419 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2486 -2.4172 -5.3131 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2593 -1.4230 -6.4332 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4021 -0.6098 -6.3448 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7162 0.2294 -5.3269 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9162 0.3288 -4.3338 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9533 1.0818 -5.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1261 1.5783 -3.8128 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3336 2.4581 -3.7111 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5754 2.9065 -2.2929 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3837 3.6487 -1.7587 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6461 4.0719 -0.3082 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4506 4.7919 0.2197 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7364 5.1908 1.6604 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5635 5.9273 2.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3271 5.0864 2.2958 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4963 3.8141 3.1108 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7544 2.9820 3.0707 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6422 1.7116 3.8713 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9102 0.9106 3.7533 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8581 -0.3573 4.5384 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1808 -1.1334 4.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1366 -2.3950 5.1223 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3332 -3.2656 5.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7447 -3.8191 3.7547 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1048 -2.8655 2.6766 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7425 -4.8135 3.1914 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1410 -2.9017 -4.9192 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0745 -3.1462 -3.5509 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1025 -3.5915 -2.7688 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1996 -3.8443 -3.3009 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8766 -3.7521 -1.2616 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2363 -2.3785 -0.9255 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1967 -1.2848 -1.3286 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5951 0.0615 -1.0977 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5788 1.1674 -1.5296 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8851 2.4874 -1.3208 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7167 3.6782 -1.7026 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9798 3.7229 -0.8552 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7814 4.9270 -1.2586 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0459 5.0190 -0.4737 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7582 5.1396 0.9896 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0395 5.2454 1.8099 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8996 4.0287 1.6135 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6374 5.3919 3.2609 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0592 -0.5779 5.2873 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8140 -0.9940 4.0742 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4800 -1.5900 3.8328 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4357 1.2502 3.6413 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2074 0.9279 3.8885 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1761 -0.4579 1.8299 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6022 1.2539 1.5111 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6833 -1.0476 2.0605 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3277 0.6585 1.6732 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9990 -0.8118 -0.2646 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2091 0.5124 -0.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9160 -1.6725 -1.5013 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0465 -1.1729 -0.2500 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7679 -2.6091 1.3874 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6453 -3.0608 0.0967 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6795 -3.6140 0.1587 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4303 -4.7861 0.5977 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2687 -5.2506 -1.6140 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9234 -3.5525 -2.1825 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0533 -5.7664 -1.1774 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4075 -4.1704 -1.5871 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1234 -5.9253 -3.3239 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9204 -6.1813 -3.3500 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3417 -3.9511 -4.1549 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3698 -4.8501 -5.3497 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4765 -1.7243 -4.3936 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2026 -1.8859 -7.4376 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6358 -0.7546 -6.2618 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9383 1.9191 -5.9539 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8163 0.4336 -5.4952 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2062 2.1277 -3.5532 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1771 0.7165 -3.1156 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1357 3.3635 -4.3577 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2234 1.9675 -4.1477 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5127 3.5087 -2.2484 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6900 1.9820 -1.6791 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5486 2.9098 -1.7054 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0771 4.5002 -2.3836 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7919 3.1047 0.2378 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5493 4.6818 -0.3181 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2987 5.7193 -0.3498 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5226 4.1892 0.1392 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0210 4.3510 2.2953 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6113 5.8974 1.6123 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8788 6.2314 3.2964 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4384 6.8622 1.7018 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0317 4.8294 1.2812 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4656 5.6765 2.7966 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3416 3.1851 2.7217 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7259 4.0729 4.1613 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0873 2.7946 2.0381 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6010 3.5612 3.5438 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2020 1.0984 3.5038 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4632 1.9574 4.9209 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1713 0.6882 2.7099 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7369 1.5457 4.1517 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0525 -1.0352 4.2453 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8058 -0.1851 5.6393 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0541 -0.5068 4.5352 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1100 -1.4147 3.2332 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2185 -3.0030 4.8715 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9733 -2.1550 6.2211 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2262 -2.6881 5.4651 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2477 -4.1225 5.7845 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6717 -4.4452 3.9588 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3873 -1.8767 3.0384 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3255 -2.8584 1.8768 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0311 -3.2404 2.1226 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9108 -4.3257 2.6525 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3059 -5.4096 2.4122 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4142 -5.5479 3.9327 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8226 -2.0341 -5.1676 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5039 -3.7331 -5.5411 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7949 -3.9316 -0.7321 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1435 -4.5212 -1.0941 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9600 -2.3162 0.1411 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3118 -2.2495 -1.5200 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1514 -1.3290 -0.7591 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3668 -1.3946 -2.4310 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3648 0.2568 -0.0412 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6628 0.2289 -1.6956 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5167 1.0711 -0.9403 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7773 1.0670 -2.6050 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5602 2.5478 -0.2675 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9629 2.4518 -1.9547 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9803 3.5631 -2.7811 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1164 4.5774 -1.5161 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6371 3.8784 0.2102 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5424 2.7930 -0.9797 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1294 5.8312 -1.1077 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9946 4.9276 -2.3567 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7201 4.1425 -0.6901 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5950 5.9494 -0.8006 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1743 4.2723 1.3640 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1886 6.0750 1.1544 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6132 6.1235 1.4471 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5833 3.9470 2.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3089 3.1024 1.4780 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5176 4.1686 0.6923 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3208 4.7569 3.8915 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6074 5.0108 3.3793 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6873 6.4639 3.5607 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 2 0 13 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 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 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 39 41 1 0 16 42 1 0 42 43 1 0 43 44 1 0 44 45 2 0 44 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 57 58 1 0 57 59 1 0 1 60 1 0 1 61 1 0 1 62 1 0 2 63 1 0 2 64 1 0 3 65 1 0 3 66 1 0 4 67 1 0 4 68 1 0 5 69 1 0 5 70 1 0 6 71 1 0 6 72 1 0 7 73 1 0 7 74 1 0 8 75 1 0 8 76 1 0 9 77 1 0 9 78 1 0 10 79 1 0 10 80 1 0 11 81 1 0 11 82 1 0 12 83 1 0 12 84 1 0 16 85 1 1 17 86 1 0 17 87 1 0 21 88 1 0 21 89 1 0 22 90 1 0 22 91 1 0 23 92 1 0 23 93 1 0 24 94 1 0 24 95 1 0 25 96 1 0 25 97 1 0 26 98 1 0 26 99 1 0 27100 1 0 27101 1 0 28102 1 0 28103 1 0 29104 1 0 29105 1 0 30106 1 0 30107 1 0 31108 1 0 31109 1 0 32110 1 0 32111 1 0 33112 1 0 33113 1 0 34114 1 0 34115 1 0 35116 1 0 35117 1 0 36118 1 0 36119 1 0 37120 1 0 37121 1 0 38122 1 0 38123 1 0 39124 1 0 40125 1 0 40126 1 0 40127 1 0 41128 1 0 41129 1 0 41130 1 0 42131 1 0 42132 1 0 46133 1 0 46134 1 0 47135 1 0 47136 1 0 48137 1 0 48138 1 0 49139 1 0 49140 1 0 50141 1 0 50142 1 0 51143 1 0 51144 1 0 52145 1 0 52146 1 0 53147 1 0 53148 1 0 54149 1 0 54150 1 0 55151 1 0 55152 1 0 56153 1 0 56154 1 0 57155 1 0 58156 1 0 58157 1 0 58158 1 0 59159 1 0 59160 1 0 59161 1 0 M END