HMDB0055958 RDKit 3D DG(14:0/0:0/24:0) 126125 0 0 0 0 0 0 0 0999 V2000 -15.9215 -1.0866 -1.9552 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.4504 -1.0840 -1.6537 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9231 0.3375 -1.8538 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.6276 1.2881 -0.9185 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1871 2.6903 -0.9489 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9572 3.2080 -0.3857 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6209 2.6318 -0.6068 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3402 1.3792 0.1775 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0156 0.8023 -0.1976 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9032 1.7748 0.0715 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6049 1.0669 -0.3328 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4511 1.9902 -0.0773 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1625 1.3523 -0.4799 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9450 0.0847 0.2741 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6627 -0.6141 -0.0571 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4227 0.1611 0.2414 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3154 0.5055 1.7221 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3158 -0.7257 2.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1721 -1.6414 2.2442 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2702 -2.8771 3.1344 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1395 -3.8305 2.8639 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0951 -4.2920 1.4427 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0222 -5.2748 1.1543 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3395 -4.6789 1.4954 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9829 -5.1277 2.4773 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8492 -3.6497 0.7551 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0855 -3.0520 1.0537 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0985 -2.4367 2.4248 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0981 -1.4665 2.5562 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4513 -1.8585 2.8033 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6825 -0.7332 1.9505 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8681 0.0067 2.1216 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6502 -0.4156 3.0449 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1984 1.1847 1.3098 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2716 1.4176 0.1629 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2643 0.2851 -0.8356 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6742 0.0704 -1.3868 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2249 1.2787 -2.0568 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6283 1.0575 -2.5873 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5777 0.6795 -1.4868 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9907 0.4922 -2.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9241 0.0945 -0.8861 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3408 -0.0895 -1.3057 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9587 1.1620 -1.8807 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9595 2.3020 -0.8868 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6122 3.4847 -1.6035 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.5041 -0.7905 -1.0633 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.0958 -0.3048 -2.7346 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.2197 -2.0811 -2.3455 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2256 -1.4321 -0.6225 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9292 -1.7134 -2.3855 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8574 0.3579 -1.8615 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3000 0.5809 -2.9144 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.7521 1.2257 -1.0852 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5127 0.9245 0.1453 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.0709 3.3314 -0.5286 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2406 3.0260 -2.0602 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8767 4.3240 -0.6725 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1359 3.3415 0.7594 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4066 2.4088 -1.6882 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8241 3.3752 -0.2911 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2005 1.7811 1.2777 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1537 0.6593 0.2279 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0252 0.4561 -1.2646 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8119 -0.1178 0.4222 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8701 1.9899 1.1404 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9761 2.6884 -0.5630 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6718 0.7373 -1.3795 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5209 0.1709 0.3343 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3797 2.2825 0.9871 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5802 2.9336 -0.6509 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1574 1.1019 -1.5748 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3482 2.0918 -0.2889 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9580 0.2729 1.3776 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7603 -0.6434 0.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6846 -0.7944 -1.1713 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6739 -1.6226 0.3925 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4944 1.1261 -0.3141 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5201 -0.3642 -0.0545 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1343 1.1645 2.0468 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3610 1.0612 1.8286 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2895 -1.2834 2.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2519 -0.4710 3.6560 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2524 -1.9408 1.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2088 -1.1540 2.4165 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2468 -3.3968 2.9562 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2535 -2.5926 4.1997 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2721 -4.6999 3.5721 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7957 -3.3253 3.1813 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0638 -4.7870 1.1987 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0630 -3.4005 0.7949 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0040 -5.5119 0.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8339 -6.1884 1.7539 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9262 -3.7834 0.9192 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2549 -2.2175 0.3168 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8810 -3.2185 3.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4650 -0.6112 2.2265 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2351 -2.6182 2.6448 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4660 -1.5419 3.8531 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0915 2.0814 1.9918 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2820 1.1943 0.9979 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2341 1.4404 0.5905 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4928 2.3455 -0.3640 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8980 -0.6247 -0.3572 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5558 0.5571 -1.6480 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5854 -0.7983 -2.0847 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2893 -0.1754 -0.4919 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5533 1.5607 -2.8993 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2069 2.1479 -1.3611 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9645 1.9616 -3.1363 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5823 0.2255 -3.3207 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2460 -0.1762 -0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6190 1.5560 -0.7863 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2853 1.4694 -2.4669 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9583 -0.3102 -2.7686 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5616 -0.9278 -0.5647 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7755 0.7232 0.0162 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3388 -0.8416 -2.1326 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9124 -0.5092 -0.4809 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4943 1.4377 -2.8467 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0243 0.9378 -2.0922 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9675 2.5807 -0.5421 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5952 2.0851 -0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8627 4.2105 -1.9786 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3196 4.0325 -0.9460 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2020 3.1555 -2.4843 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 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 28 30 1 0 30 31 1 0 31 32 1 0 32 33 2 0 32 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 21 88 1 0 21 89 1 0 22 90 1 0 22 91 1 0 23 92 1 0 23 93 1 0 27 94 1 0 27 95 1 0 28 96 1 1 29 97 1 0 30 98 1 0 30 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