HMDB0095512 RDKit 3D TG(i-12:0/i-15:0/a-25:0)[rac] 167166 0 0 0 0 0 0 0 0999 V2000 -0.3514 -3.3855 -1.1997 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3186 -3.3669 -2.3481 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0286 -2.0487 -2.5404 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8010 -1.7710 -1.2729 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0096 -2.2376 -3.6795 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4089 -2.6173 -4.9750 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4134 -1.7756 -5.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7574 -0.4167 -6.0985 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1460 0.6280 -5.1413 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4492 1.9278 -5.8623 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3492 2.5383 -6.6285 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1257 2.9261 -5.8456 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5464 3.9078 -4.7507 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6112 4.3888 -3.9397 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1170 5.3057 -2.7932 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5927 6.4740 -3.2882 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0944 7.4335 -2.2671 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9934 6.8496 -1.2602 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3106 6.0150 -0.2245 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3927 5.3702 0.6126 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8586 4.4410 1.6818 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0303 3.3436 1.0776 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6050 2.3658 2.1578 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2267 1.2647 1.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5788 0.2158 2.6176 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6158 0.2118 3.2819 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3085 -0.8168 2.8277 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2314 -1.9383 3.6477 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5499 -2.6725 3.4126 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7430 -2.1085 4.0471 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2157 -0.8500 4.0478 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7878 0.3048 4.6286 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7333 0.2626 5.3040 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4574 1.6287 4.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7077 2.6380 5.4201 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3352 4.0014 5.4285 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6022 4.9697 6.3061 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1531 5.1986 5.9031 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5034 6.1763 6.8724 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9264 6.4456 6.5012 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0989 7.0449 5.1464 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5327 7.3214 4.8005 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2252 8.2721 5.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6440 7.8984 3.3888 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4692 -4.0313 3.9266 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3360 -5.1213 3.0521 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2468 -4.9099 1.8279 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3053 -6.4909 3.5625 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8236 -7.5226 2.6088 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6327 -7.3779 2.2026 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0321 -8.5320 1.3003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4569 -8.5906 0.9391 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1020 -7.5323 0.1667 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6142 -7.3120 -1.2455 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4825 -6.2420 -1.8704 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1565 -5.9737 -3.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 -5.4899 -3.5667 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3772 -5.1464 -4.9361 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3785 -6.1921 -5.9933 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8542 -5.5561 -7.3105 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7514 -6.7729 -6.3127 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2200 -4.3960 -0.7595 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5968 -2.8983 -1.4827 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7814 -2.7610 -0.3900 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0767 -4.1845 -2.1574 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7917 -3.6266 -3.2603 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3339 -1.2349 -2.7912 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2848 -0.9901 -0.6391 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8497 -2.6814 -0.6314 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8530 -1.4485 -1.4594 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7644 -1.4505 -3.7563 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6472 -3.1754 -3.3967 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0941 -3.7034 -4.9151 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3074 -2.7043 -5.6945 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4977 -1.7666 -4.9580 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0725 -2.3444 -6.5778 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8732 -0.0565 -6.7120 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6219 -0.5244 -6.8291 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0288 0.4341 -4.5161 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2822 0.8153 -4.4629 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2665 1.6848 -6.6010 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9489 2.6554 -5.1624 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0131 1.8388 -7.4277 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7281 3.4619 -7.1152 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4318 2.0794 -5.4444 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5491 3.4677 -6.5524 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3326 3.4148 -4.1502 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9514 4.7890 -5.3265 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3370 4.9666 -4.5162 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0935 3.5364 -3.4363 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9895 5.5258 -2.2097 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5459 4.5884 -2.2366 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5336 6.1604 -3.8760 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0833 7.0037 -4.0338 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1944 7.9425 -1.7946 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6265 8.3071 -2.7535 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5952 7.6615 -0.7271 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8325 6.2495 -1.7442 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9132 6.8345 0.5573 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4330 5.4738 -0.4054 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1335 4.8326 -0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9569 6.1697 1.1224 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2397 5.0257 2.3640 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7439 4.0133 2.1853 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4852 2.8102 0.2444 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0543 3.7645 0.6923 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1185 2.8655 3.0074 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5262 1.8767 2.5386 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3143 0.7400 0.7387 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1869 1.5810 1.1453 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5990 -2.6357 3.3175 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1532 -1.6915 4.6918 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6104 -2.8161 2.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6234 -2.7651 3.6459 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7178 -2.4981 5.1483 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6095 2.0324 3.5663 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4528 1.4966 5.0857 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5858 2.2375 6.4505 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6931 2.7594 4.9699 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4035 3.8888 5.7967 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4250 4.3800 4.4040 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6550 4.6841 7.3923 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0897 5.9653 6.2352 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0742 5.5517 4.8692 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6303 4.2437 6.0283 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0490 7.1358 6.8781 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5012 5.6861 7.8731 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4287 7.0932 7.2725 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4819 5.4699 6.5213 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6634 6.4428 4.3442 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5899 8.0538 5.1353 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1571 6.3828 4.7950 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6056 9.1384 6.0413 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6693 7.7679 6.6094 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1100 8.7297 5.1917 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6033 7.5546 2.9477 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8489 7.5575 2.7151 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7303 9.0130 3.4259 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3043 -6.8105 3.9627 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6451 -6.5303 4.4759 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4725 -7.6233 1.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8868 -8.5276 3.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2929 -7.3769 3.0866 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7986 -6.4358 1.6478 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4339 -8.5172 0.3553 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6800 -9.4528 1.8313 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1073 -8.7945 1.8515 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6113 -9.5669 0.3544 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2030 -7.7877 0.0569 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0985 -6.5289 0.6567 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6776 -8.2155 -1.8797 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5743 -6.9318 -1.2249 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5048 -5.3070 -1.3066 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5320 -6.6586 -1.8660 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3941 -6.9232 -3.8779 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9022 -5.2243 -3.6749 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6589 -4.5528 -2.9461 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0165 -6.2048 -3.1443 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3453 -4.6918 -4.9606 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0056 -4.2811 -5.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6452 -6.9771 -5.7423 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1910 -4.7140 -7.0615 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7457 -5.2303 -7.9027 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3102 -6.3465 -7.8603 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5321 -6.0967 -5.9849 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8115 -7.7891 -5.9077 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8446 -6.8775 -7.4436 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 3 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 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 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 2 0 32 34 1 0 34 35 1 0 35 36 1 0 36 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 42 44 1 0 29 45 1 0 45 46 1 0 46 47 2 0 46 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 58 59 1 0 59 60 1 0 59 61 1 0 1 62 1 0 1 63 1 0 1 64 1 0 2 65 1 0 2 66 1 0 3 67 1 0 4 68 1 0 4 69 1 0 4 70 1 0 5 71 1 0 5 72 1 0 6 73 1 0 6 74 1 0 7 75 1 0 7 76 1 0 8 77 1 0 8 78 1 0 9 79 1 0 9 80 1 0 10 81 1 0 10 82 1 0 11 83 1 0 11 84 1 0 12 85 1 0 12 86 1 0 13 87 1 0 13 88 1 0 14 89 1 0 14 90 1 0 15 91 1 0 15 92 1 0 16 93 1 0 16 94 1 0 17 95 1 0 17 96 1 0 18 97 1 0 18 98 1 0 19 99 1 0 19100 1 0 20101 1 0 20102 1 0 21103 1 0 21104 1 0 22105 1 0 22106 1 0 23107 1 0 23108 1 0 24109 1 0 24110 1 0 28111 1 0 28112 1 0 29113 1 6 30114 1 0 30115 1 0 34116 1 0 34117 1 0 35118 1 0 35119 1 0 36120 1 0 36121 1 0 37122 1 0 37123 1 0 38124 1 0 38125 1 0 39126 1 0 39127 1 0 40128 1 0 40129 1 0 41130 1 0 41131 1 0 42132 1 0 43133 1 0 43134 1 0 43135 1 0 44136 1 0 44137 1 0 44138 1 0 48139 1 0 48140 1 0 49141 1 0 49142 1 0 50143 1 0 50144 1 0 51145 1 0 51146 1 0 52147 1 0 52148 1 0 53149 1 0 53150 1 0 54151 1 0 54152 1 0 55153 1 0 55154 1 0 56155 1 0 56156 1 0 57157 1 0 57158 1 0 58159 1 0 58160 1 0 59161 1 0 60162 1 0 60163 1 0 60164 1 0 61165 1 0 61166 1 0 61167 1 0 M END