HMDB0295093 RDKit 3D DG(14:0/PGJ2/0:0) 106106 0 0 0 0 0 0 0 0999 V2000 13.8928 3.4802 0.2422 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0554 3.1707 -0.9584 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6498 3.6891 -0.7056 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0705 3.0300 0.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9769 1.5082 0.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0969 1.1508 -0.7846 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0041 -0.3410 -0.9568 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4509 -0.9762 0.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3145 -2.4808 0.1384 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4025 -2.8758 -0.9746 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9857 -2.3334 -0.7672 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3902 -2.8444 0.4941 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0160 -2.3179 0.7503 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9882 -2.6483 -0.2547 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1498 -2.4302 -1.4704 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8224 -3.2155 0.1837 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7161 -3.5923 -0.5147 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7619 -2.6185 -1.0442 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2101 -1.6180 -2.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9543 -0.5645 -1.5354 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0728 -1.8451 -0.0342 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3035 -1.8947 0.1212 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9420 -2.6496 -0.6744 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9981 -1.0919 1.1818 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4732 0.2242 0.6423 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1874 1.1017 1.5697 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4680 0.8938 2.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3844 0.0136 1.9421 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4395 -1.1254 1.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6664 -0.9594 0.0971 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7982 -2.0493 -0.8675 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9321 -2.7078 -0.7087 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6951 -2.1213 0.3995 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8209 -2.5086 0.7510 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9043 -1.0412 0.9836 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.5457 0.2782 0.9220 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7711 0.4485 0.4832 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3434 1.8331 0.4556 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.3275 2.7533 0.8009 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.8392 2.1428 -0.9395 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9136 1.2098 -1.3306 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1373 1.2398 -0.4995 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9211 2.4925 -0.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2641 3.7429 -0.1052 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3919 4.2444 0.8669 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8885 3.8587 -0.1092 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0675 2.5486 0.8396 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0599 2.1035 -1.2106 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4405 3.7556 -1.8362 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7155 4.7754 -0.4809 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9921 3.5808 -1.5874 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0067 3.3751 0.6099 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6602 3.2464 1.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5318 1.1832 1.3455 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9622 1.0350 0.2342 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0649 1.5298 -0.5798 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4986 1.6148 -1.7123 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0359 -0.7135 -1.2073 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4018 -0.5273 -1.8679 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4501 -0.5598 0.4835 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1806 -0.7616 1.1064 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0701 -2.9434 1.1165 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3336 -2.8851 -0.1145 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8248 -2.5427 -1.9351 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2887 -3.9770 -1.0263 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3471 -2.6560 -1.6238 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0600 -1.2312 -0.8284 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0002 -2.5419 1.3997 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3370 -3.9600 0.4404 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0271 -1.1954 0.8568 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7084 -2.7142 1.7676 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9944 -4.3128 -1.3721 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1282 -4.2941 0.1844 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0695 -3.2192 -1.5925 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7632 -2.0921 -2.9042 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3059 -1.1323 -2.5382 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4180 0.0402 -0.9776 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2112 -0.9184 1.9954 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7371 -1.7201 1.6762 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9720 0.0328 -0.3455 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4951 0.7306 0.2823 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3989 1.2965 2.4204 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1198 2.1603 1.0781 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7487 1.6669 2.9387 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3046 0.1377 2.5956 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5951 -1.3736 0.4195 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6588 -2.0381 1.6551 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5573 0.0052 -0.4017 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0437 -2.2762 -1.6181 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2271 -3.5504 -1.3172 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6126 -1.2711 2.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9983 1.1522 1.2469 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3487 -0.3835 0.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1364 1.8284 1.2229 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6385 2.7669 0.0867 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0206 3.2045 -1.1037 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9731 1.9215 -1.6678 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5020 0.1565 -1.3306 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1668 1.4461 -2.4212 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9060 1.0637 0.5959 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7765 0.3348 -0.7432 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3121 2.6485 -1.6227 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8415 2.3202 0.0991 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0398 4.4227 0.4161 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9602 4.4009 -0.9704 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4895 3.6506 0.6648 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 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 18 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 33 35 1 0 35 36 1 0 36 37 2 0 37 38 1 0 38 39 1 0 38 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 35 30 1 0 1 45 1 0 1 46 1 0 1 47 1 0 2 48 1 0 2 49 1 0 3 50 1 0 3 51 1 0 4 52 1 0 4 53 1 0 5 54 1 0 5 55 1 0 6 56 1 0 6 57 1 0 7 58 1 0 7 59 1 0 8 60 1 0 8 61 1 0 9 62 1 0 9 63 1 0 10 64 1 0 10 65 1 0 11 66 1 0 11 67 1 0 12 68 1 0 12 69 1 0 13 70 1 0 13 71 1 0 17 72 1 0 17 73 1 0 18 74 1 6 19 75 1 0 19 76 1 0 20 77 1 0 24 78 1 0 24 79 1 0 25 80 1 0 25 81 1 0 26 82 1 0 26 83 1 0 27 84 1 0 28 85 1 0 29 86 1 0 29 87 1 0 30 88 1 6 31 89 1 0 32 90 1 0 35 91 1 1 36 92 1 0 37 93 1 0 38 94 1 1 39 95 1 0 40 96 1 0 40 97 1 0 41 98 1 0 41 99 1 0 42100 1 0 42101 1 0 43102 1 0 43103 1 0 44104 1 0 44105 1 0 44106 1 0 M END