HMDB0093161 RDKit 3D DG(13:0/i-12:0/0:0) 87 86 0 0 0 0 0 0 0 0999 V2000 -11.4850 0.9019 -0.2994 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0205 1.3157 -0.1592 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2178 0.0540 -0.1264 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7347 0.3078 0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1255 1.1130 -1.0638 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1944 0.6441 -2.4403 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6340 -0.6225 -2.9105 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1990 -0.9212 -2.7933 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6211 -1.1262 -1.4232 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2257 -2.3417 -0.7688 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8133 -2.6414 0.6163 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3648 -2.9193 0.8478 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4569 -1.7981 0.5373 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3826 -2.0596 -0.1042 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6664 -0.4986 0.8816 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8351 0.6083 0.6302 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5370 0.4014 1.3689 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9032 0.2321 2.8491 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4635 1.3768 3.3690 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3925 1.4437 1.2035 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6602 1.1198 0.7309 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8940 -0.0857 0.4792 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7155 2.1324 0.5231 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0373 1.5207 0.1414 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6232 0.6115 1.1721 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9412 0.0219 0.7615 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0158 1.0319 0.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2835 0.2362 0.0905 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3958 1.1695 -0.1975 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6448 0.5010 -0.6357 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3112 -0.4572 0.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5488 -1.6679 0.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6320 -0.9036 -0.3664 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6190 0.1226 -1.0457 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7963 0.4970 0.6955 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1179 1.7903 -0.4995 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7491 1.8822 -1.0804 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8564 1.8965 0.7532 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5166 -0.4853 0.8206 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3877 -0.5755 -1.0058 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6619 0.9707 0.9643 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2473 -0.6066 0.3240 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1178 1.5023 -0.7659 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7447 2.1035 -1.0604 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2773 0.7048 -2.8070 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7096 1.4734 -3.0789 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2790 -1.4471 -2.4649 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8876 -0.7522 -4.0256 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0008 -1.8613 -3.3899 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6361 -0.0787 -3.2714 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5121 -1.2765 -1.5987 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6988 -0.2109 -0.8444 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9076 -3.2727 -1.3753 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3192 -2.2933 -0.8762 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1224 -1.8134 1.3407 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3890 -3.5465 1.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0415 -3.8467 0.3128 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1942 -3.1221 1.9548 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3500 1.5208 0.9947 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5699 0.6934 -0.4500 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1221 -0.5779 1.0718 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0019 0.0012 3.4618 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5973 -0.6150 2.9853 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0683 2.2174 3.0453 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3895 2.8697 -0.2584 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7807 2.7081 1.4715 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8763 0.9675 -0.8301 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7837 2.3139 -0.1468 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9446 -0.2332 1.3799 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6964 1.1710 2.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2468 -0.6895 1.5537 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7481 -0.5825 -0.1535 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2811 1.5656 1.4234 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7512 1.7648 -0.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4554 -0.3859 1.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0997 -0.4237 -0.7537 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5739 1.9042 0.6323 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0588 1.8137 -1.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4172 1.2648 -0.9876 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4597 -0.0810 -1.6029 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5609 0.1135 1.2258 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2971 -2.5369 0.6727 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2113 -1.6687 1.7468 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7716 -1.9713 -0.0409 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9113 -1.9188 -0.0347 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5484 -0.9186 -1.4639 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4167 -0.1415 -0.1033 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 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 17 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 1 34 1 0 1 35 1 0 1 36 1 0 2 37 1 0 2 38 1 0 3 39 1 0 3 40 1 0 4 41 1 0 4 42 1 0 5 43 1 0 5 44 1 0 6 45 1 0 6 46 1 0 7 47 1 0 7 48 1 0 8 49 1 0 8 50 1 0 9 51 1 0 9 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 12 57 1 0 12 58 1 0 16 59 1 0 16 60 1 0 17 61 1 6 18 62 1 0 18 63 1 0 19 64 1 0 23 65 1 0 23 66 1 0 24 67 1 0 24 68 1 0 25 69 1 0 25 70 1 0 26 71 1 0 26 72 1 0 27 73 1 0 27 74 1 0 28 75 1 0 28 76 1 0 29 77 1 0 29 78 1 0 30 79 1 0 30 80 1 0 31 81 1 0 32 82 1 0 32 83 1 0 32 84 1 0 33 85 1 0 33 86 1 0 33 87 1 0 M END