HMDB0112210 RDKit 3D CE(15D5) 146150 0 0 0 0 0 0 0 0999 V2000 19.5178 0.4617 -0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4647 -0.3320 0.7621 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7042 0.5769 1.7025 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9538 1.6596 1.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8331 1.3152 0.1375 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6663 0.6457 0.7575 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5551 1.2753 1.1605 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6907 0.4784 1.6701 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3252 0.8095 2.2336 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3236 0.3818 1.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9313 0.6864 1.6924 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8642 0.2988 0.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0275 1.0427 -0.6074 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9561 0.6716 -1.6299 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5862 0.9758 -1.1434 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5849 0.5922 -2.2616 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6704 -0.8554 -2.5914 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3607 -1.7502 -1.4809 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0104 -2.0206 -1.0379 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0181 -0.9770 -0.8093 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3305 -0.3971 -2.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4334 0.7368 -1.6252 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6268 0.3140 -0.7043 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4934 -0.2156 0.4167 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9619 0.5133 -1.0953 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0359 0.1350 -0.2611 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8649 -0.8847 -0.9498 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9928 -0.3790 -1.7798 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8160 0.7093 -1.1693 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6515 2.0000 -1.9629 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2646 0.9114 0.2233 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9287 0.7338 1.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3726 0.2906 1.3621 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5216 -0.5334 0.0715 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2584 0.4182 -1.0453 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9490 -0.0703 -2.2925 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4515 0.1110 -1.9383 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7937 -0.9814 -1.0109 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9948 -2.2114 -1.9382 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0796 -0.8874 -0.2498 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5621 0.4420 0.1602 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8781 1.3749 -0.9714 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7834 0.4071 1.0867 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9395 -0.2601 0.4582 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.2024 -0.3833 1.2062 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.9254 0.8290 1.6449 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.2100 0.2986 2.3496 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.1789 1.5390 2.7462 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8081 -1.8162 0.9234 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4397 -1.3232 1.3429 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7356 -1.3369 -0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8166 1.3438 0.2248 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2119 -0.7869 1.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5934 -2.0561 2.0987 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4864 -0.6709 1.0374 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3796 -1.8475 0.7813 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1327 1.0764 0.6912 H 0 0 0 0 0 0 0 0 0 0 0 0 20.2153 -0.2984 -0.4320 H 0 0 0 0 0 0 0 0 0 0 0 0 19.1028 1.0216 -0.8510 H 0 0 0 0 0 0 0 0 0 0 0 0 17.7730 -0.6934 -0.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9685 -1.1552 1.2578 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0346 0.0301 2.3886 H 0 0 0 0 0 0 0 0 0 0 0 0 18.5059 0.9933 2.3933 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6277 2.3574 0.4501 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5856 2.3474 1.8665 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5036 2.2851 -0.3497 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1928 0.7190 -0.7587 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1995 0.1924 3.1461 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2745 1.8736 2.4789 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4951 -0.6910 1.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5286 1.0068 0.2776 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8073 0.1343 2.6444 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9036 1.7670 1.9436 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8828 0.5578 1.1405 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8934 -0.7928 0.5714 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8759 2.1196 -0.3873 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9942 0.8806 -1.0826 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1456 -0.4145 -1.8466 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2137 1.2262 -2.5504 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5060 2.0965 -1.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3176 0.5576 -0.1803 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0107 1.1463 -3.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6262 0.9896 -2.0269 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6929 -1.1098 -2.9811 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0201 -1.0409 -3.4956 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9341 -2.7665 -1.6387 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9899 -1.4073 -0.5443 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5347 -2.8163 -1.7436 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1234 -2.6233 -0.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2201 -1.4235 -0.1501 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4346 -0.0894 -0.2424 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9374 -0.1230 -2.8618 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6001 -1.2127 -2.4181 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0177 1.6071 -1.2199 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0374 1.0876 -2.5844 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6291 -0.3271 0.6892 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1715 -1.6598 -0.2131 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1742 -1.4437 -1.6494 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6106 -1.2498 -2.0814 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5461 -0.0038 -2.7464 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2924 1.9077 -2.8561 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9079 2.8504 -1.3318 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6119 2.0907 -2.3598 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4602 0.9013 2.2818 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9699 1.2179 1.2640 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5767 -0.3036 2.2615 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6189 -1.2189 0.1037 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7667 1.3922 -0.7774 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6971 -1.1132 -2.4811 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7714 0.5560 -3.1618 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9365 -0.0200 -2.9528 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5007 1.1332 -1.5712 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0655 -2.1618 -2.2723 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8557 -3.1245 -1.3476 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3979 -2.1310 -2.8450 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9201 -1.3863 -0.8234 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7809 0.9493 0.8455 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8286 0.9467 -1.9712 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9638 1.7395 -0.8986 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3279 2.3607 -0.8614 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4959 -0.0131 2.0741 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0162 1.4774 1.2523 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6112 -1.3271 0.2094 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2039 0.1960 -0.5484 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.9661 -0.9865 2.1432 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.8915 -1.1069 0.6527 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.2357 1.5040 0.8345 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.8855 -0.1257 1.6080 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.8674 -0.5187 3.0163 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.6419 1.0751 2.9884 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3742 0.8803 3.1116 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.8746 1.7259 3.6074 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.7293 2.4997 2.4115 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5587 -1.7824 1.7012 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7684 -2.8383 0.5089 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9485 -2.0309 2.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5377 -0.3342 1.7821 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4855 -2.4271 -0.1467 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4958 1.7101 1.1998 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6801 2.1306 -0.5421 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7410 -1.8517 2.7771 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2335 -2.6859 1.2728 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3603 -2.6342 2.6677 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1847 -1.9647 1.4946 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6960 -1.7909 -0.2811 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7085 -2.7585 0.8057 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 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 2 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 29 31 1 0 31 32 2 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 38 40 1 0 40 41 1 0 41 42 1 0 41 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 46 48 1 0 40 49 1 0 49 50 1 0 50 51 1 0 31 52 1 0 8 53 2 0 53 54 1 0 53 55 1 0 55 56 1 0 55 6 2 0 52 26 1 0 35 29 1 0 51 38 1 0 51 34 1 0 1 57 1 0 1 58 1 0 1 59 1 0 2 60 1 0 2 61 1 0 3 62 1 0 3 63 1 0 4 64 1 0 4 65 1 0 5 66 1 0 5 67 1 0 9 68 1 0 9 69 1 0 10 70 1 0 10 71 1 0 11 72 1 0 11 73 1 0 12 74 1 0 12 75 1 0 13 76 1 0 13 77 1 0 14 78 1 0 14 79 1 0 15 80 1 0 15 81 1 0 16 82 1 0 16 83 1 0 17 84 1 0 17 85 1 0 18 86 1 0 18 87 1 0 19 88 1 0 19 89 1 0 20 90 1 0 20 91 1 0 21 92 1 0 21 93 1 0 22 94 1 0 22 95 1 0 26 96 1 0 27 97 1 0 27 98 1 0 28 99 1 0 28100 1 0 30101 1 0 30102 1 0 30103 1 0 32104 1 0 33105 1 0 33106 1 0 34107 1 0 35108 1 0 36109 1 0 36110 1 0 37111 1 0 37112 1 0 39113 1 0 39114 1 0 39115 1 0 40116 1 0 41117 1 0 42118 1 0 42119 1 0 42120 1 0 43121 1 0 43122 1 0 44123 1 0 44124 1 0 45125 1 0 45126 1 0 46127 1 0 47128 1 0 47129 1 0 47130 1 0 48131 1 0 48132 1 0 48133 1 0 49134 1 0 49135 1 0 50136 1 0 50137 1 0 51138 1 0 52139 1 0 52140 1 0 54141 1 0 54142 1 0 54143 1 0 56144 1 0 56145 1 0 56146 1 0 M END