HMDB0094185 RDKit 3D DG(i-20:0/i-18:0/0:0) 126125 0 0 0 0 0 0 0 0999 V2000 16.4922 2.8162 -0.6088 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5306 1.6490 -1.5297 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5200 1.7645 -2.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1214 1.2820 -2.0505 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5242 2.4096 -2.7897 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2184 2.2185 -3.4096 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9858 1.9300 -2.6891 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8846 0.6778 -1.9066 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4429 0.5693 -1.2936 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4905 -0.7171 -0.5041 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1976 -1.0403 0.2064 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0236 -1.2411 -0.6911 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8052 -1.5736 0.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4414 -0.4562 1.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2322 -0.7748 1.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9910 -1.1167 1.1398 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9085 -1.4162 2.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5550 -0.2690 3.0368 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5443 -0.5979 4.0862 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2588 -1.0789 3.6081 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6350 -1.4180 4.4551 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1096 -1.2141 2.2692 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4188 -1.7118 2.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6875 -1.8219 0.5603 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6326 -2.6927 -0.0926 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8315 -2.7763 -1.4809 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9884 -2.3295 0.3178 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9763 -1.7432 -0.4092 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7861 -0.6468 -0.9600 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3303 -2.4080 -0.5629 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6848 -3.1400 0.6792 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7397 -2.3084 1.8868 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7938 -1.2931 2.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9608 -0.2185 1.0364 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0597 0.7715 1.4865 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3664 0.0992 1.7116 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9766 -0.6017 0.5566 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3003 0.2567 -0.6214 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9401 -0.5531 -1.7450 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2166 -1.2101 -1.2421 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2156 -0.2157 -0.7662 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7007 0.7420 -1.8337 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.6655 1.7072 -1.1295 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.2480 2.7201 -2.0796 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.1782 3.6088 -1.2832 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1038 3.6214 -2.5747 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8965 3.7606 -1.0285 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4522 2.9443 -0.2315 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1262 2.5825 0.2916 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8318 0.7399 -0.9298 H 0 0 0 0 0 0 0 0 0 0 0 0 18.4106 1.0958 -2.4902 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9233 2.7938 -2.7666 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0488 1.4030 -3.5916 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5826 1.0461 -1.1066 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2427 0.3380 -2.6043 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5887 3.3741 -2.1883 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2568 2.6482 -3.6415 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0065 3.1051 -4.1342 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3750 1.3777 -4.2028 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0815 1.9202 -3.3961 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7360 2.8376 -2.0473 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9452 -0.2134 -2.5489 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4977 0.6671 -1.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7019 0.5243 -2.1069 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2870 1.4007 -0.5956 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3248 -0.7211 0.2266 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6876 -1.5965 -1.1873 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0253 -0.2387 0.9642 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3736 -2.0113 0.7347 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2294 -2.0528 -1.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7839 -0.3460 -1.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0241 -2.5311 0.6745 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9431 -1.7812 -0.5903 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2903 0.4582 0.4412 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2802 -0.3018 1.7527 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4500 -1.6043 2.5838 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0279 0.1927 2.4378 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0627 -1.9750 0.4660 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5959 -0.2557 0.5327 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2311 -2.2657 2.8318 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0267 -1.7769 1.6292 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1223 0.5780 2.4269 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4558 0.1191 3.6078 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3938 0.3358 4.7223 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0097 -1.3286 4.8338 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4825 -2.7240 2.4774 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2002 -1.0420 2.4609 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6172 -0.8344 0.0745 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3308 -2.1537 0.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5057 -3.6799 0.3900 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5935 -1.8884 -1.8473 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0586 -1.8418 -1.0789 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0606 -3.2563 -1.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9579 -3.9780 0.8101 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7049 -3.5952 0.4888 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7454 -1.7238 1.9007 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6967 -2.9865 2.8064 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7967 -1.8554 2.1544 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6832 -0.8716 3.0847 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0500 0.3743 0.9093 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3216 -0.5564 0.0453 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1093 1.5845 0.7637 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7083 1.1762 2.4590 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3598 -0.5434 2.6449 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0922 0.9219 2.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3093 -1.4664 0.2766 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9393 -1.0674 0.9295 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3620 0.6760 -1.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9213 1.1137 -0.3155 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2313 -1.3523 -2.0127 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0860 0.1035 -2.5987 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6559 -1.7131 -2.1458 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0163 -1.9957 -0.5134 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8344 0.4341 0.0557 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1168 -0.8009 -0.4321 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2936 0.0946 -2.5475 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8915 1.2888 -2.3373 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.3817 1.1896 -0.4960 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9968 2.3109 -0.4346 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.7594 2.2234 -2.9348 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.6723 2.9952 -0.4809 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.9671 4.0769 -1.9368 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.5656 4.3557 -0.7484 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3315 3.6408 -1.7901 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4921 4.6312 -2.7623 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7131 3.2335 -3.5494 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 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 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 24 27 1 0 27 28 1 0 28 29 2 0 28 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 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 44 46 1 0 1 47 1 0 1 48 1 0 1 49 1 0 2 50 1 0 3 51 1 0 3 52 1 0 3 53 1 0 4 54 1 0 4 55 1 0 5 56 1 0 5 57 1 0 6 58 1 0 6 59 1 0 7 60 1 0 7 61 1 0 8 62 1 0 8 63 1 0 9 64 1 0 9 65 1 0 10 66 1 0 10 67 1 0 11 68 1 0 11 69 1 0 12 70 1 0 12 71 1 0 13 72 1 0 13 73 1 0 14 74 1 0 14 75 1 0 15 76 1 0 15 77 1 0 16 78 1 0 16 79 1 0 17 80 1 0 17 81 1 0 18 82 1 0 18 83 1 0 19 84 1 0 19 85 1 0 23 86 1 0 23 87 1 0 24 88 1 6 25 89 1 0 25 90 1 0 26 91 1 0 30 92 1 0 30 93 1 0 31 94 1 0 31 95 1 0 32 96 1 0 32 97 1 0 33 98 1 0 33 99 1 0 34100 1 0 34101 1 0 35102 1 0 35103 1 0 36104 1 0 36105 1 0 37106 1 0 37107 1 0 38108 1 0 38109 1 0 39110 1 0 39111 1 0 40112 1 0 40113 1 0 41114 1 0 41115 1 0 42116 1 0 42117 1 0 43118 1 0 43119 1 0 44120 1 0 45121 1 0 45122 1 0 45123 1 0 46124 1 0 46125 1 0 46126 1 0 M END