HMDB0061429 RDKit 3D PC(DiMe(9,5)/DiMe(9,3)) 139140 0 0 0 0 0 0 0 0999 V2000 -0.6923 0.1380 -6.6802 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8727 -1.3730 -6.5540 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3450 -1.7706 -5.1728 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1498 -1.0267 -4.1496 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7313 -1.3087 -2.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8565 -2.7336 -2.4034 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9095 -3.2467 -1.7841 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7654 -4.5409 -1.6043 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7446 -5.4122 -0.9525 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3090 -5.7831 0.4538 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1063 -4.5604 1.3081 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2957 -3.6884 1.4597 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4999 -4.2831 2.0877 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2640 -4.7747 3.5037 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7649 -3.6691 4.3853 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7200 -2.5041 4.4367 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1420 -1.4173 5.3099 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5230 -1.2885 6.4867 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1960 -0.6211 4.7068 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5842 0.4266 5.4191 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5613 1.0179 4.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3973 1.5170 3.2713 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7218 2.0142 2.1799 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9109 2.5172 1.0568 P 0 0 0 0 0 5 0 0 0 0 0 0 -4.2794 2.5763 1.7344 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5698 4.1045 0.5340 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0310 1.4808 -0.2511 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3256 0.9995 -0.3935 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4279 0.0692 -1.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7474 -0.4531 -1.7658 N 0 0 0 0 0 4 0 0 0 0 0 0 -6.4587 -0.6353 -0.5128 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7560 -1.7106 -2.4684 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5448 0.5002 -2.5364 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6845 -0.0321 4.0741 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6415 0.0452 4.4322 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0682 1.0617 5.0411 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5888 -1.0596 4.1161 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9393 -0.8610 4.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7130 0.3194 4.2386 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9986 0.3547 2.7541 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7929 1.6118 2.4964 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1773 1.7363 1.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0121 1.7793 0.1083 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3509 1.8527 -1.3488 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1677 3.0253 -1.7225 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6415 4.1353 -2.2063 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5659 5.0447 -2.4634 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3158 6.3969 -3.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2769 7.4585 -1.9789 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5424 7.6464 -1.1967 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7633 4.5011 -2.1307 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1555 5.0403 -2.2312 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5123 3.2079 -1.6559 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5520 2.2329 -1.2023 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5554 -4.8899 -2.1336 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0698 -6.2596 -2.1758 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0290 -3.7464 -2.6428 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3638 -3.7154 -3.2728 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1585 0.4272 -6.0541 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6328 0.6416 -6.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4996 0.4457 -7.7240 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9654 -1.5928 -6.5324 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3218 -1.9049 -7.3382 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7367 -1.6028 -5.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6273 -2.8552 -5.0710 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1650 0.0760 -4.3747 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2255 -1.3391 -4.3279 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3210 -0.6654 -2.0258 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3246 -0.9566 -2.5962 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8627 -6.4000 -1.4886 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7306 -4.9438 -0.9867 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3247 -6.2829 0.3649 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0094 -6.4438 0.9652 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2154 -4.0298 0.9275 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7995 -4.9427 2.3172 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9612 -2.8012 2.0744 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6402 -3.2551 0.4724 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3041 -3.5301 2.1286 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7946 -5.1759 1.4933 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5991 -5.6382 3.5237 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2632 -5.0841 3.8992 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7726 -3.2856 4.1041 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6473 -4.0942 5.4182 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8635 -2.0502 3.4375 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6744 -2.8364 4.8918 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2430 1.2526 5.6898 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0481 0.0910 6.3118 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0087 1.8253 4.8763 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1959 0.7922 2.9648 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9935 2.3838 3.6871 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1700 4.0464 -0.3574 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6935 0.5269 0.5342 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9852 1.8780 -0.6085 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0681 0.6209 -2.4824 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7137 -0.7604 -1.4098 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8196 -1.1511 0.2234 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8808 0.3186 -0.1508 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3066 -1.3188 -0.7199 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9187 -2.5743 -1.7801 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8235 -1.8795 -3.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6121 -1.7233 -3.1695 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4697 1.5128 -2.0669 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6103 0.1754 -2.5769 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1851 0.5415 -3.5684 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5556 -1.2219 3.0234 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1276 -1.9807 4.5625 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5426 -1.8098 4.5698 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8212 -0.7763 5.8017 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3317 1.2906 4.5642 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7333 0.2335 4.7222 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0295 0.4716 2.1833 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5612 -0.5165 2.4099 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0912 2.4675 2.6960 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6793 1.7035 3.1462 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8434 0.9054 0.7537 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7591 2.6861 0.8885 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3630 2.6753 0.3180 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3210 0.8950 0.2681 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9038 0.9227 -1.6832 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3860 1.9175 -1.9223 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3503 6.4225 -3.5749 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1713 6.6214 -3.6920 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0102 8.4427 -2.4568 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4381 7.2780 -1.2326 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4891 8.6395 -0.6331 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4268 7.7513 -1.8541 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7146 6.8296 -0.4825 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1442 5.7313 -3.1026 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5046 5.5397 -1.3203 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8811 4.2074 -2.4153 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4241 2.2613 -1.9024 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8880 2.4669 -0.1739 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1115 1.2209 -1.2373 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9740 -6.2716 -1.5301 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3667 -6.4924 -3.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6181 -7.0215 -1.8088 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2951 -4.1115 -4.2909 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1135 -4.2696 -2.6377 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7337 -2.6548 -3.2362 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 2 0 17 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 2 0 24 26 1 0 24 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 30 32 1 0 30 33 1 0 21 34 1 0 34 35 1 0 35 36 2 0 35 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 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 47 51 2 0 51 52 1 0 51 53 1 0 53 54 1 0 8 55 2 0 55 56 1 0 55 57 1 0 57 58 1 0 57 6 2 0 53 45 2 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 9 70 1 0 9 71 1 0 10 72 1 0 10 73 1 0 11 74 1 0 11 75 1 0 12 76 1 0 12 77 1 0 13 78 1 0 13 79 1 0 14 80 1 0 14 81 1 0 15 82 1 0 15 83 1 0 16 84 1 0 16 85 1 0 20 86 1 0 20 87 1 0 21 88 1 0 22 89 1 0 22 90 1 0 26 91 1 0 28 92 1 0 28 93 1 0 29 94 1 0 29 95 1 0 31 96 1 0 31 97 1 0 31 98 1 0 32 99 1 0 32100 1 0 32101 1 0 33102 1 0 33103 1 0 33104 1 0 37105 1 0 37106 1 0 38107 1 0 38108 1 0 39109 1 0 39110 1 0 40111 1 0 40112 1 0 41113 1 0 41114 1 0 42115 1 0 42116 1 0 43117 1 0 43118 1 0 44119 1 0 44120 1 0 48121 1 0 48122 1 0 49123 1 0 49124 1 0 50125 1 0 50126 1 0 50127 1 0 52128 1 0 52129 1 0 52130 1 0 54131 1 0 54132 1 0 54133 1 0 56134 1 0 56135 1 0 56136 1 0 58137 1 0 58138 1 0 58139 1 0 M CHG 1 30 1 M END