HMDB0293396 RDKit 3D CDP-DG(PGJ2/i-13:0) 140142 0 0 0 0 0 0 0 0999 V2000 -15.4799 3.6172 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0753 2.2702 0.5513 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6246 2.3345 1.0415 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1995 1.0118 1.5912 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7781 1.0025 2.0948 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7974 1.3427 1.0023 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.8658 0.4432 -0.0544 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3932 1.3838 1.5243 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4674 0.6020 0.9835 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0373 0.5619 1.4266 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7907 -0.6654 2.1641 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8403 -1.4245 2.1061 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7123 -1.2208 2.9126 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4975 -1.6445 2.6289 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0032 -2.4133 1.5010 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5046 -2.6514 1.5097 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7442 -1.5190 0.9491 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7702 -1.7648 0.0916 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0528 -2.9872 0.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5345 -2.7074 0.2911 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0151 -1.7453 -0.7757 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4679 -1.5259 -0.5811 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2170 -2.5476 -0.5752 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9440 -0.2444 -0.4169 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4607 0.9154 -1.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9614 2.1668 -0.2780 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1654 2.6170 -0.8160 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3294 2.5367 -0.0761 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2523 2.0485 1.0809 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6414 3.0046 -0.6074 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4074 1.8910 -1.2478 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7245 0.7450 -0.3417 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5510 1.1038 0.8503 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8780 1.6813 0.4715 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7172 0.7420 -0.3524 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 -0.5343 0.3935 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8446 -1.4886 -0.4212 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1831 -0.8906 -0.7694 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9853 -0.5370 0.4715 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3001 0.0526 0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3048 -1.7993 1.2719 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8432 3.1654 -0.3324 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1628 3.3024 0.8515 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5416 2.8866 0.7932 P 0 0 0 0 0 5 0 0 0 0 0 0 -0.0693 3.3648 2.1171 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3180 1.2021 0.7915 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3201 3.6317 -0.4248 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1455 2.6008 -1.4405 P 0 0 0 0 0 5 0 0 0 0 0 0 -2.0133 3.3957 -2.4190 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0688 1.6328 -2.3133 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2031 1.5649 -0.6292 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0191 0.8712 -1.5193 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1571 0.1335 -0.8196 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6434 -1.0377 -0.3469 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4856 -1.9784 0.1406 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6753 -3.1302 -0.7247 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6104 -4.0656 -0.4571 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8208 -5.1683 -1.2541 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0464 -5.3309 -2.3757 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2215 -6.4651 -3.2494 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1167 -4.3955 -2.6366 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9376 -3.3169 -1.8240 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0634 -2.4507 -2.0825 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8088 1.0155 0.2322 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3286 2.3307 -0.0514 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2804 0.9473 0.2263 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7271 0.3901 -0.9791 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.3630 3.6344 -1.1109 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.5464 3.8465 0.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8567 4.4363 0.3990 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.1944 1.4933 -0.2411 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.7631 2.0071 1.3603 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9930 2.6474 0.1869 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5805 3.1554 1.7797 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8940 0.7526 2.4156 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3742 0.2403 0.8061 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5896 -0.0497 2.4542 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7116 1.6630 2.9581 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0305 2.3573 0.6350 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3611 0.8420 -0.8036 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1495 2.0600 2.3475 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7990 -0.0346 0.1766 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9833 1.4603 2.1414 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9002 -1.3507 4.0138 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6517 -1.4158 3.3204 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4416 -3.4524 1.6343 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2384 -3.6083 1.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2148 -2.7583 2.5765 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9607 -0.4994 1.2134 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5521 -1.0644 -0.7303 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2149 -3.5151 1.1373 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0655 -3.6509 -0.6937 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0627 -3.6662 0.1057 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8544 -2.3789 1.2998 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7918 -2.1619 -1.7848 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4347 -0.8198 -0.6873 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9034 0.9932 -2.0458 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3748 0.9120 -1.0752 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1417 1.7954 0.7723 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4539 3.7680 -1.4038 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2132 3.5272 0.1778 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3216 2.3208 -1.7070 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7639 1.4823 -2.0693 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2878 -0.0038 -0.9357 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7736 0.2451 -0.0556 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7127 0.1801 1.4434 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0106 1.8139 1.5327 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7772 2.6569 -0.0643 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4178 1.9309 1.4246 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6534 1.2816 -0.6234 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1990 0.5540 -1.3205 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0111 -1.0670 0.5185 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3823 -0.3339 1.3931 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9885 -2.4006 0.1728 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3100 -1.6801 -1.3683 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0938 -0.0216 -1.4393 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7623 -1.6639 -1.3094 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4947 0.1775 1.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7347 -0.5344 -0.8435 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2150 1.0951 -0.3409 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0575 0.0134 0.8239 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9214 -2.4354 0.5903 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4078 -2.3088 1.6294 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9138 -1.4969 2.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3241 4.1607 -0.5547 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1483 2.9871 -1.1781 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9257 0.8166 1.4778 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4603 0.7451 -2.5333 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3926 1.6116 -2.2432 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3529 0.1793 -2.0657 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8720 -0.1174 -1.6356 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5193 -1.6465 0.3433 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2167 -3.9091 0.4501 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5813 -5.8673 -0.9766 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3838 -6.8858 -3.6604 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1512 -6.8663 -3.4764 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3075 0.8014 1.1784 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8444 2.6046 -0.8643 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6256 2.0268 0.0288 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1554 -0.4706 -0.9073 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 6 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 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 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 39 41 1 0 26 42 1 0 42 43 1 0 43 44 1 0 44 45 2 0 44 46 1 0 44 47 1 0 47 48 1 0 48 49 2 0 48 50 1 0 48 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 2 0 58 59 1 0 59 60 1 0 59 61 2 0 61 62 1 0 62 63 2 0 53 64 1 0 64 65 1 0 64 66 1 0 66 67 1 0 66 10 1 0 55 15 1 0 62 56 1 0 1 68 1 0 1 69 1 0 1 70 1 0 2 71 1 0 2 72 1 0 3 73 1 0 3 74 1 0 4 75 1 0 4 76 1 0 5 77 1 0 5 78 1 0 6 79 1 6 7 80 1 0 8 81 1 0 9 82 1 0 10 83 1 1 13 84 1 0 14 85 1 0 15 86 1 1 16 87 1 0 16 88 1 0 17 89 1 0 18 90 1 0 19 91 1 0 19 92 1 0 20 93 1 0 20 94 1 0 21 95 1 0 21 96 1 0 25 97 1 0 25 98 1 0 26 99 1 1 30100 1 0 30101 1 0 31102 1 0 31103 1 0 32104 1 0 32105 1 0 33106 1 0 33107 1 0 34108 1 0 34109 1 0 35110 1 0 35111 1 0 36112 1 0 36113 1 0 37114 1 0 37115 1 0 38116 1 0 38117 1 0 39118 1 0 40119 1 0 40120 1 0 40121 1 0 41122 1 0 41123 1 0 41124 1 0 42125 1 0 42126 1 0 46127 1 0 50128 1 0 52129 1 0 52130 1 0 53131 1 6 55132 1 1 57133 1 0 58134 1 0 60135 1 0 60136 1 0 64137 1 1 65138 1 0 66139 1 6 67140 1 0 M END