HMDB0094314 RDKit 3D DG(21:0/0:0/17:0) 126125 0 0 0 0 0 0 0 0999 V2000 -12.5027 3.9919 1.9169 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6118 3.0029 1.1657 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4327 2.0054 0.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3313 1.1935 1.3051 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5690 0.4098 2.3276 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6161 -0.5244 1.6397 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2514 -1.5208 0.7327 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2566 -2.4475 0.0808 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2692 -1.6690 -0.7397 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2632 -2.5717 -1.4231 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3215 -1.7382 -2.2202 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5278 -0.7402 -1.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6388 0.0189 -2.3064 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8252 1.0227 -1.5385 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9700 0.3206 -0.5399 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1018 1.2801 0.2545 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1823 2.0654 -0.6527 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2680 1.2041 -1.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3402 0.3367 -0.6742 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3957 1.1012 0.2204 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4664 0.1045 0.9196 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3805 0.5683 1.6296 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2651 -1.2191 0.7881 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9584 -2.2712 1.3231 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3109 -2.6050 0.8053 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1497 -2.9034 -0.5816 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3387 -1.5631 0.9362 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6192 -1.9700 0.4585 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3207 -3.0156 0.9637 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7959 -3.6704 1.9327 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6287 -3.4871 0.5186 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2732 -2.5696 -0.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5099 -2.3577 -1.7498 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3393 -1.4716 -2.6527 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6606 -0.1210 -2.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4152 0.6065 -1.7349 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5500 1.9500 -1.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1253 2.0960 0.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5229 1.6587 0.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4806 2.3416 -0.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9135 1.8798 -0.2112 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0354 0.4311 -0.4926 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3782 -0.1454 -0.3253 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0060 -0.2347 0.9802 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2751 0.9567 1.8197 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0650 0.5028 3.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4349 4.1303 1.3248 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6905 3.6052 2.9237 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0069 4.9611 1.9850 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8890 2.5444 1.8592 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0390 3.5912 0.4204 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7589 1.3820 -0.1949 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0899 2.5813 -0.2896 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9765 1.9365 1.8374 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9444 0.5154 0.6850 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9386 1.1436 2.9030 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2543 -0.1247 3.0197 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8638 0.1158 1.1325 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0925 -1.0944 2.4577 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8382 -0.9767 -0.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9626 -2.1691 1.2926 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8433 -3.1401 -0.5873 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7628 -3.1117 0.8170 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8043 -1.1114 -1.5065 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6862 -1.0484 -0.0219 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7360 -3.1411 -0.6323 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7697 -3.2841 -2.0872 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5681 -2.3890 -2.6924 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8702 -1.2191 -3.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1813 0.0019 -0.8772 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9555 -1.3756 -0.6658 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2052 0.4898 -3.1326 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8904 -0.7119 -2.7358 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5387 1.7344 -1.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2068 1.6582 -2.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6145 -0.1887 0.2062 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3021 -0.4340 -0.9854 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7573 2.0144 0.7661 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5112 0.6946 0.9664 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7208 2.7439 -1.3117 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5489 2.6985 0.0157 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7964 0.5562 -2.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6199 1.8946 -2.0641 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7045 -0.2451 -1.3718 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8678 -0.4160 -0.0437 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2816 1.7598 -0.3502 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9109 1.7097 0.9812 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3361 -3.2178 1.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9951 -2.0762 2.4491 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6517 -3.6104 1.2049 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7643 -2.1129 -1.0368 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0854 -0.7167 0.2156 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 -1.0928 1.9212 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2745 -3.5326 1.4511 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5931 -4.5154 0.0782 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3282 -1.5615 0.0474 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3312 -2.8563 -0.6651 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4187 -3.3310 -2.3286 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5219 -1.8987 -1.6089 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7645 -1.3441 -3.6032 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2800 -2.0167 -2.8646 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2570 0.4072 -2.8463 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2989 -0.3403 -1.1776 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7904 0.0047 -0.9806 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7803 0.7118 -2.6701 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1640 2.5489 -1.9388 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5294 2.4655 -1.2261 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1039 3.2061 0.4671 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4713 1.5874 0.9731 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7764 2.1380 1.4744 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7053 0.6255 0.6354 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3294 2.1636 -1.5681 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4025 3.4464 -0.3176 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1981 2.1972 0.7859 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5273 2.4619 -0.9625 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2999 -0.1787 0.1063 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6930 0.1998 -1.5610 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3082 -1.2020 -0.7956 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0478 0.3941 -1.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0019 -0.7874 0.8630 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4105 -1.0047 1.6016 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3464 1.3553 2.3189 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8890 1.7367 1.3661 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9964 0.0051 2.7822 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4013 -0.2068 3.6090 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2219 1.4331 3.6705 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 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 1 47 1 0 1 48 1 0 1 49 1 0 2 50 1 0 2 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 24 88 1 0 24 89 1 0 25 90 1 1 26 91 1 0 27 92 1 0 27 93 1 0 31 94 1 0 31 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 44121 1 0 45122 1 0 45123 1 0 46124 1 0 46125 1 0 46126 1 0 M END