HMDB0093109 RDKit 3D DG(12:0/i-20:0/0:0) 108107 0 0 0 0 0 0 0 0999 V2000 12.5358 1.0961 4.1423 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6258 1.5644 3.2498 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1644 2.2360 2.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5075 1.6033 0.9137 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3006 0.7847 0.9155 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3073 -0.5744 1.4733 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0238 -1.3479 1.5052 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3306 -1.7197 0.2898 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7794 -0.7684 -0.6813 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7797 0.1991 -0.1802 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5547 -0.4837 0.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8607 -1.1738 -0.7626 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1687 -0.9175 -1.9809 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8677 -2.1140 -0.6164 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1418 -2.8057 -1.5372 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0994 -2.1927 -2.3676 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4957 -1.2843 -3.4918 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7167 0.0235 -3.1787 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9529 -1.7058 -1.6901 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7277 -2.2556 -1.8774 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6197 -3.2157 -2.6757 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4787 -1.7862 -1.1974 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6597 -0.3064 -1.5026 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9459 0.0980 -0.8326 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2678 1.5474 -0.9978 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3716 2.0494 -2.3761 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2852 1.4743 -3.3561 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7406 1.4439 -3.1815 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2619 0.6320 -2.0359 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7924 0.6935 -2.1181 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4637 -0.1022 -1.0511 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1374 0.3616 0.3353 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8398 -0.4988 1.3797 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3282 -0.4801 1.2209 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9196 0.8882 1.3567 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4143 0.9272 1.1803 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0721 0.0653 2.2031 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5833 0.0767 2.0708 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1824 1.4425 2.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2206 -0.8599 3.0593 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5882 1.7470 5.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6699 0.0454 4.4147 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5470 1.2191 3.6632 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2287 0.6452 2.9324 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4075 2.1589 3.8111 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5224 3.1687 2.3258 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1051 2.8318 1.6654 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3449 2.4699 0.1344 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3542 1.0504 0.3166 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8592 0.8517 -0.1106 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5175 1.3669 1.5268 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0147 -1.1585 0.7183 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8421 -0.7651 2.4021 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3476 -0.9250 2.3150 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3306 -2.3329 2.0208 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4782 -2.4509 0.5310 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0283 -2.4427 -0.2703 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5315 -0.2958 -1.3201 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2006 -1.3907 -1.4761 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4151 0.7865 -1.0796 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1761 0.9786 0.4942 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7874 -1.2464 1.1248 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8760 0.2910 0.7917 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6387 -3.6970 -1.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8271 -3.3772 -2.2666 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6801 -3.0979 -2.9609 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4297 -1.7095 -3.9463 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7392 -1.3722 -4.3143 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5403 0.5757 -3.9839 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3801 -2.3668 -1.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2881 -1.8749 -0.0898 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2033 0.2683 -1.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7334 -0.1520 -2.5994 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8098 -0.0929 0.2708 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7435 -0.5882 -1.1582 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3222 2.0778 -0.5701 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0741 1.8254 -0.3031 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3056 2.1136 -2.7995 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6228 3.1583 -2.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9669 0.4140 -3.6562 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0953 2.0244 -4.3558 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1741 0.9912 -4.1354 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1793 2.4891 -3.1466 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9114 -0.4053 -2.1601 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0066 1.0844 -1.0809 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0697 1.7647 -2.0977 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0620 0.3058 -3.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2709 -1.1870 -1.1867 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5772 0.0213 -1.1961 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4646 1.4029 0.4879 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0561 0.2551 0.5366 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4239 -1.5172 1.3524 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6059 -0.0417 2.3654 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6601 -0.9671 0.2772 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7373 -1.1238 2.0404 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4881 1.5558 0.5778 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6937 1.3107 2.3669 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7229 1.9909 1.3642 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7081 0.6525 0.1429 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7396 -0.9878 2.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8004 0.4237 3.2161 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8662 -0.2894 1.0504 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6105 2.1005 2.9017 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.2088 1.3112 2.6350 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3274 1.9246 1.2210 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.0699 -1.4217 2.5831 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6054 -0.2910 3.9305 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4450 -1.5737 3.4079 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 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 16 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 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 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 38 40 1 0 1 41 1 0 1 42 1 0 1 43 1 0 2 44 1 0 2 45 1 0 3 46 1 0 3 47 1 0 4 48 1 0 4 49 1 0 5 50 1 0 5 51 1 0 6 52 1 0 6 53 1 0 7 54 1 0 7 55 1 0 8 56 1 0 8 57 1 0 9 58 1 0 9 59 1 0 10 60 1 0 10 61 1 0 11 62 1 0 11 63 1 0 15 64 1 0 15 65 1 0 16 66 1 6 17 67 1 0 17 68 1 0 18 69 1 0 22 70 1 0 22 71 1 0 23 72 1 0 23 73 1 0 24 74 1 0 24 75 1 0 25 76 1 0 25 77 1 0 26 78 1 0 26 79 1 0 27 80 1 0 27 81 1 0 28 82 1 0 28 83 1 0 29 84 1 0 29 85 1 0 30 86 1 0 30 87 1 0 31 88 1 0 31 89 1 0 32 90 1 0 32 91 1 0 33 92 1 0 33 93 1 0 34 94 1 0 34 95 1 0 35 96 1 0 35 97 1 0 36 98 1 0 36 99 1 0 37100 1 0 37101 1 0 38102 1 0 39103 1 0 39104 1 0 39105 1 0 40106 1 0 40107 1 0 40108 1 0 M END