HMDB0061576 RDKit 3D PS(DiMe(13,5)/MonoMe(11,5)) 153154 0 0 0 0 0 0 0 0999 V2000 14.4870 6.2447 -1.5197 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6140 6.2631 -2.6997 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3529 5.4859 -2.7287 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4660 4.0123 -2.5434 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8793 3.5323 -1.2022 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8378 3.8210 -0.1531 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6391 4.9244 0.6089 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5247 4.6524 1.4258 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9874 5.6199 2.4055 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1161 3.3943 1.1048 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9608 2.6587 1.7127 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8592 1.2566 1.1411 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5961 1.1655 -0.3016 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4050 1.7108 -0.9246 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0476 1.2672 -0.6923 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3015 1.2821 0.5414 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5276 0.6126 1.7906 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5397 -0.8083 2.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4390 -1.7952 1.4791 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4343 -2.1259 0.0447 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1176 -2.6937 -0.4242 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8439 -2.6120 -1.6441 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2328 -3.2902 0.4240 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.8693 0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8416 -3.5021 0.9581 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7463 -4.2376 0.5438 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0526 -4.1770 -0.6451 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4236 -3.3231 -1.4788 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0768 -5.1111 -0.8851 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2938 -4.8094 -0.1163 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9928 -3.4946 -0.4615 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1975 -3.3787 0.4316 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1143 -2.2522 0.2196 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6142 -0.8677 0.3124 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7774 0.1538 0.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4760 0.0246 -1.0795 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6017 0.8953 -1.4574 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8557 0.9513 -0.7112 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8426 1.4662 0.6775 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2158 1.4363 1.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2061 2.2521 0.5856 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1585 1.8446 -0.2101 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.8780 2.8399 -0.7095 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0327 2.6189 -1.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.3015 2.5168 -0.8792 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.7827 3.7004 -0.1166 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.1289 4.8871 -0.9822 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.5748 5.9941 -0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3605 3.9824 -0.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7591 5.3851 -0.4726 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2975 3.6140 0.6155 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4624 4.5733 1.3561 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2306 -5.3896 0.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2855 -5.7824 -0.4085 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6367 -7.4086 -0.1561 P 0 0 0 0 0 5 0 0 0 0 0 0 5.8363 -7.8034 -1.0111 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0368 -7.6204 1.4766 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3559 -8.4027 -0.5718 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6718 -8.8739 0.5425 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5408 -9.7505 0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1270 -10.8275 -0.7015 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6644 -10.2131 1.1491 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0450 -9.4248 1.8973 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5492 -11.5826 1.3323 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8895 2.9304 0.1897 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0623 6.1454 -0.5361 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0723 7.2196 -1.4908 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3180 5.4944 -1.7176 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2004 6.0362 -3.6437 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3202 7.3540 -2.8782 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8161 5.6299 -3.7198 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6042 5.8732 -1.9864 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4944 3.5532 -2.8767 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2500 3.6495 -3.2797 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8803 3.8550 -0.9186 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9642 2.3910 -1.2234 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1780 5.8518 0.6357 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2866 6.6617 2.1557 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8742 5.6223 2.2971 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2453 5.3460 3.4516 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0385 3.2337 1.6543 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2101 2.5177 2.8042 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3451 0.5500 1.7641 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9784 0.8960 1.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6186 0.0465 -0.5424 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5135 1.5063 -0.8946 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4493 2.8777 -0.9303 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5774 1.5609 -2.0737 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3486 1.9785 -1.4007 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8368 0.3218 -1.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1607 2.4197 0.7934 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1596 1.0794 0.2909 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5751 0.9715 2.4531 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3153 1.1386 2.4528 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4400 -1.2194 1.9643 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6330 -0.9496 3.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3026 -2.8182 2.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5313 -1.6034 1.7557 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8868 -1.4681 -0.6627 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1045 -3.0876 -0.0297 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7318 -3.7633 -0.9681 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0818 -3.7977 2.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6033 -2.4287 0.9522 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2871 -5.1141 -2.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7755 -6.1675 -0.6644 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0159 -5.6639 -0.2833 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0364 -4.7828 0.9792 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2637 -2.7047 -0.2521 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3242 -3.5641 -1.4977 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7869 -4.3334 0.2438 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8974 -3.5007 1.5195 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6246 -2.4017 -0.7813 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9847 -2.3545 0.9396 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9098 -0.5771 -0.4981 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1002 -0.6175 1.2650 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3270 1.1710 0.3164 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3382 -0.0460 1.1246 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6866 0.1755 -1.9022 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7621 -1.0718 -1.2956 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2429 1.9682 -1.6388 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8555 0.6001 -2.5445 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4713 0.0038 -0.8038 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5303 1.6902 -1.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2001 0.9156 1.3782 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4325 2.5048 0.6548 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1643 1.7646 2.3809 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5636 0.3645 1.2695 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0458 3.4376 -2.3907 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8802 1.6626 -2.1884 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.2467 1.6727 -0.1093 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.1418 2.1245 -1.5513 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.7650 3.3641 0.3594 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.0942 3.9056 0.7042 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.0506 4.6417 -1.5928 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.3437 5.1797 -1.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.2138 6.9796 -0.4159 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.1146 5.8257 0.9411 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.6780 5.9913 0.0912 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6130 5.6340 0.1727 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0510 5.5063 -1.5329 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9039 6.0712 -0.2171 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0179 5.5131 1.5746 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1884 4.1384 2.3416 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5777 4.9044 0.7556 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4190 -5.5534 1.4451 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2926 -5.9337 0.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2022 -7.4388 1.9872 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2366 -8.0623 1.1648 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3416 -9.4373 1.2318 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9697 -9.1142 -0.6835 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1512 -10.6755 -0.8756 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0716 -11.6941 -0.1215 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3277 -12.0906 1.3888 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 2 0 7 8 1 0 8 9 1 0 8 10 2 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 2 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 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 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 43 49 2 0 49 50 1 0 49 51 1 0 51 52 1 0 24 53 1 0 53 54 1 0 54 55 1 0 55 56 2 0 55 57 1 0 55 58 1 0 58 59 1 0 59 60 1 0 60 61 1 0 60 62 1 0 62 63 2 0 62 64 1 0 10 65 1 0 65 6 1 0 51 41 2 0 1 66 1 0 1 67 1 0 1 68 1 0 2 69 1 0 2 70 1 0 3 71 1 0 3 72 1 0 4 73 1 0 4 74 1 0 5 75 1 0 5 76 1 0 7 77 1 0 9 78 1 0 9 79 1 0 9 80 1 0 11 81 1 0 11 82 1 0 12 83 1 0 12 84 1 0 13 85 1 0 13 86 1 0 14 87 1 0 14 88 1 0 15 89 1 0 15 90 1 0 16 91 1 0 16 92 1 0 17 93 1 0 17 94 1 0 18 95 1 0 18 96 1 0 19 97 1 0 19 98 1 0 20 99 1 0 20100 1 0 24101 1 0 25102 1 0 25103 1 0 29104 1 0 29105 1 0 30106 1 0 30107 1 0 31108 1 0 31109 1 0 32110 1 0 32111 1 0 33112 1 0 33113 1 0 34114 1 0 34115 1 0 35116 1 0 35117 1 0 36118 1 0 36119 1 0 37120 1 0 37121 1 0 38122 1 0 38123 1 0 39124 1 0 39125 1 0 40126 1 0 40127 1 0 44128 1 0 44129 1 0 45130 1 0 45131 1 0 46132 1 0 46133 1 0 47134 1 0 47135 1 0 48136 1 0 48137 1 0 48138 1 0 50139 1 0 50140 1 0 50141 1 0 52142 1 0 52143 1 0 52144 1 0 53145 1 0 53146 1 0 57147 1 0 59148 1 0 59149 1 0 60150 1 0 61151 1 0 61152 1 0 64153 1 0 M END