HMDB0093903 RDKit 3D DG(18:0/0:0/13:0) 105104 0 0 0 0 0 0 0 0999 V2000 -13.8668 -1.3863 0.1078 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7071 -1.4470 1.0759 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3799 -1.2791 0.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3113 0.0548 -0.3521 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4736 1.1820 0.5999 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4000 1.1708 1.6514 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0498 1.3201 0.9749 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0063 1.3022 2.0962 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6560 1.5127 1.4858 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3448 0.4425 0.4952 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9306 0.7231 -0.1146 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6773 -0.3389 -1.1205 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4439 -0.3116 -1.9108 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1166 -0.4375 -1.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6063 0.5224 -0.3323 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6051 1.9683 -0.7756 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0091 2.8680 0.2897 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4337 2.5193 0.5168 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0320 2.8587 1.5592 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1407 1.8229 -0.4162 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4504 1.4075 -0.4425 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 0.4425 0.6759 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1191 -0.6994 0.6459 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3732 0.2261 0.5864 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6747 -0.3925 -0.6194 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3332 -1.6771 -0.9134 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7378 -2.4503 -0.1257 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6663 -2.2387 -2.2484 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9555 -2.9958 -2.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1065 -2.0840 -1.7100 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3348 -0.9856 -2.6784 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4233 -0.0695 -2.3121 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8167 -0.4978 -2.2314 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2562 -1.5547 -1.3026 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9725 -1.3152 0.1498 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6683 -0.0398 0.6186 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3499 0.1336 2.0898 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0275 1.3778 2.5720 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7294 1.5812 4.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.7688 -1.8588 0.5185 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1240 -0.3218 -0.1289 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6424 -1.8537 -0.8560 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8143 -0.7028 1.8938 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7066 -2.4490 1.5446 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2161 -2.0603 -0.3805 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5598 -1.3186 1.0928 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1079 0.0905 -1.1698 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3685 0.0892 -0.9187 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4437 1.1570 1.1454 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4845 2.1406 0.0284 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3990 0.2714 2.2952 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5035 2.0965 2.3134 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0421 2.2834 0.4365 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8727 0.5126 0.2586 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2570 2.0398 2.8777 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0455 0.2662 2.5002 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9232 1.5376 2.3241 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5715 2.5364 1.0148 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2625 -0.5358 1.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0342 0.3362 -0.3382 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2532 0.8013 0.7272 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0552 1.7368 -0.5594 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6035 -0.3453 -1.7911 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7851 -1.3610 -0.6178 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5386 -1.1838 -2.6621 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4932 0.5685 -2.6649 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3787 -0.5335 -2.1785 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0498 -1.4697 -0.8469 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5151 0.2023 -0.1427 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0584 0.3684 0.6557 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6473 2.2950 -0.9223 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0529 2.1250 -1.7045 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0748 3.9040 -0.0901 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6090 2.8119 1.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5918 0.8375 -1.4076 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1245 2.2982 -0.4223 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6957 0.9939 1.6291 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6382 -0.7521 -0.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6053 -0.4648 1.4517 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9112 1.1766 0.7052 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8679 -2.9933 -2.5192 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6481 -1.4436 -3.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1996 -3.4165 -3.1401 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8425 -3.7597 -1.3675 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9421 -2.7670 -1.5234 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8154 -1.7019 -0.6882 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4489 -1.3698 -3.7335 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3501 -0.4190 -2.7520 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4043 0.7874 -3.0836 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1349 0.5333 -1.3684 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1846 -0.7234 -3.2782 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4184 0.4375 -1.9385 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1237 -2.5947 -1.5847 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4299 -1.4694 -1.3368 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4251 -2.1359 0.7453 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9038 -1.3000 0.4126 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7445 -0.0772 0.4232 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2468 0.8203 0.0462 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7223 -0.7501 2.6556 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2550 0.2481 2.2227 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1134 1.3282 2.4360 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5715 2.2395 1.9988 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9288 0.9108 4.3675 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6438 1.3508 4.6546 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4453 2.6511 4.2353 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 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 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 1 40 1 0 1 41 1 0 1 42 1 0 2 43 1 0 2 44 1 0 3 45 1 0 3 46 1 0 4 47 1 0 4 48 1 0 5 49 1 0 5 50 1 0 6 51 1 0 6 52 1 0 7 53 1 0 7 54 1 0 8 55 1 0 8 56 1 0 9 57 1 0 9 58 1 0 10 59 1 0 10 60 1 0 11 61 1 0 11 62 1 0 12 63 1 0 12 64 1 0 13 65 1 0 13 66 1 0 14 67 1 0 14 68 1 0 15 69 1 0 15 70 1 0 16 71 1 0 16 72 1 0 17 73 1 0 17 74 1 0 21 75 1 0 21 76 1 0 22 77 1 1 23 78 1 0 24 79 1 0 24 80 1 0 28 81 1 0 28 82 1 0 29 83 1 0 29 84 1 0 30 85 1 0 30 86 1 0 31 87 1 0 31 88 1 0 32 89 1 0 32 90 1 0 33 91 1 0 33 92 1 0 34 93 1 0 34 94 1 0 35 95 1 0 35 96 1 0 36 97 1 0 36 98 1 0 37 99 1 0 37100 1 0 38101 1 0 38102 1 0 39103 1 0 39104 1 0 39105 1 0 M END