HMDB0099323 RDKit 3D TG(i-14:0/i-14:0/i-12:0) 131130 0 0 0 0 0 0 0 0999 V2000 -0.3363 -2.5886 3.9407 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0531 -2.0154 4.1147 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1979 -1.6260 5.5812 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3052 -0.7888 3.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1609 -1.0060 1.8057 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4469 0.3131 1.1655 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3910 0.3086 -0.3431 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6258 1.7378 -0.7738 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7037 1.9213 -2.2642 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8833 3.3567 -2.6219 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6796 4.2212 -2.2539 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5179 3.7871 -3.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7366 4.5693 -2.7860 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3108 4.5139 -1.4419 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3504 5.2436 -1.2555 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9010 3.7934 -0.3635 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6136 3.8482 0.8849 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9446 2.9496 1.8855 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9557 1.5304 1.3791 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2678 1.1037 1.0234 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3522 -0.1978 0.5221 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3199 -0.9025 0.4148 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6733 -0.7855 0.0995 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4591 -2.1607 -0.4003 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6111 -2.9254 -0.8754 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4011 -2.4117 -1.9987 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7273 -2.1871 -3.2869 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0803 -3.3483 -3.9351 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0217 -4.4921 -4.2515 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2281 -5.6133 -4.9109 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1728 -6.7458 -5.2148 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2481 -6.2689 -6.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3393 -7.8644 -5.8233 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6354 3.3257 2.2038 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1754 3.5644 3.4764 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0114 3.3906 4.4003 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2026 4.0002 3.7131 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9860 4.3740 2.4996 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3278 4.9141 3.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2073 5.3969 1.9407 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7523 4.4406 0.9525 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7117 3.4251 1.5453 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2256 2.5988 0.3796 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2805 1.6263 0.7506 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9410 0.5574 1.7274 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8757 -0.3992 1.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6255 -1.4699 2.3279 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5717 -2.4080 1.8220 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2058 -0.9031 3.6567 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1094 -1.7815 3.9786 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4293 -3.2026 3.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5672 -3.2548 4.8205 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7615 -2.8238 3.8282 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2689 -1.0474 5.8236 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0449 -0.9286 5.7470 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2842 -2.5118 6.2412 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3544 -0.4604 3.4915 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6055 0.0134 3.6268 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8281 -1.7810 1.4521 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1159 -1.3459 1.5983 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4984 0.5959 1.4501 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7928 1.0736 1.5550 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3684 -0.0465 -0.6512 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1916 -0.3287 -0.7383 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8630 2.4199 -0.3135 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5955 2.0497 -0.2874 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6448 1.3965 -2.5903 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8730 1.4030 -2.7501 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1002 3.4483 -3.6897 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7465 3.7570 -2.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5570 4.2364 -1.1738 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9402 5.2557 -2.6001 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7363 2.6888 -2.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1988 3.8248 -4.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5157 4.3218 -3.5474 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4901 5.6533 -3.0348 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7651 4.8641 1.2411 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6129 3.4133 0.6727 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5337 2.9397 2.8111 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3309 1.3660 0.4915 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6227 0.8629 2.2001 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2956 -0.7638 1.0216 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1877 -0.1101 -0.6148 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6884 -2.1073 -1.2273 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9194 -2.7387 0.4076 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3383 -3.9893 -1.0914 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3298 -3.0344 -0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9114 -1.4570 -1.6827 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2585 -3.1256 -2.1618 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4917 -1.7824 -4.0132 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0188 -1.3309 -3.1729 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6977 -2.9957 -4.9410 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1876 -3.7423 -3.4213 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7842 -4.1705 -5.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5874 -4.8525 -3.3944 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4021 -5.9087 -4.2466 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7753 -5.2870 -5.8570 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6341 -7.0667 -4.2581 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4347 -7.0574 -6.9237 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0176 -5.3309 -6.6745 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1997 -6.1140 -5.5801 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7532 -7.4136 -6.6502 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7034 -8.3512 -5.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0583 -8.6273 -6.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2686 4.8025 4.4948 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7521 3.1268 4.1787 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1464 3.5181 1.8346 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4935 5.2369 1.9979 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0599 5.7849 3.6645 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7729 4.1638 3.6906 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0684 6.0053 2.3457 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5966 6.1489 1.3419 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9421 3.9350 0.3801 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3242 5.0241 0.1958 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2275 2.7441 2.2452 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5890 3.9313 1.9778 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3762 2.0147 -0.0646 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5429 3.3056 -0.4032 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1950 2.1977 1.0849 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6273 1.0993 -0.1988 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8859 0.0198 1.9852 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5342 1.0784 2.6439 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1898 -0.9307 0.3574 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9432 0.1367 1.0406 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5872 -2.0202 2.4502 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1271 -2.0494 0.8584 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0395 -3.3916 1.5781 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7983 -2.6057 2.5787 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4474 -1.5721 4.1463 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7857 0.1010 3.6005 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0797 -0.8795 4.3624 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 2 0 14 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 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 31 33 1 0 18 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 47 49 1 0 1 50 1 0 1 51 1 0 1 52 1 0 2 53 1 0 3 54 1 0 3 55 1 0 3 56 1 0 4 57 1 0 4 58 1 0 5 59 1 0 5 60 1 0 6 61 1 0 6 62 1 0 7 63 1 0 7 64 1 0 8 65 1 0 8 66 1 0 9 67 1 0 9 68 1 0 10 69 1 0 10 70 1 0 11 71 1 0 11 72 1 0 12 73 1 0 12 74 1 0 13 75 1 0 13 76 1 0 17 77 1 0 17 78 1 0 18 79 1 1 19 80 1 0 19 81 1 0 23 82 1 0 23 83 1 0 24 84 1 0 24 85 1 0 25 86 1 0 25 87 1 0 26 88 1 0 26 89 1 0 27 90 1 0 27 91 1 0 28 92 1 0 28 93 1 0 29 94 1 0 29 95 1 0 30 96 1 0 30 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 45121 1 0 45122 1 0 46123 1 0 46124 1 0 47125 1 0 48126 1 0 48127 1 0 48128 1 0 49129 1 0 49130 1 0 49131 1 0 M END