HMDB0065114 RDKit 3D TG(i-21:0/10:0/10:0) 134133 0 0 0 0 0 0 0 0999 V2000 -9.3300 -4.9079 -1.1574 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6810 -6.2856 -1.2248 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2799 -6.1236 -1.7994 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4771 -5.2025 -0.8791 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0939 -5.0130 -1.3893 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3243 -4.0532 -0.4732 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2451 -4.6045 0.8833 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4900 -3.8922 1.9333 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8682 -2.5649 2.4065 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8185 -1.5121 1.3808 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8316 -1.0295 0.8288 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5849 -1.0376 1.0167 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2281 -0.0731 0.1016 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7809 1.3101 0.3239 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3892 1.8554 1.6597 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0374 1.9151 1.9108 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1128 2.6072 1.1725 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5464 3.2273 0.1461 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3196 2.7043 1.4592 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0546 1.4691 1.0369 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5592 0.2938 1.8128 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3330 -0.9433 1.3824 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7754 -0.7818 1.6737 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5296 -2.0733 1.2635 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4139 -2.3670 -0.1752 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0241 -3.6093 -0.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4490 -3.9356 -0.5365 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0660 -4.1533 0.7924 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5207 -4.4771 0.7327 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4549 -3.4742 0.2304 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7230 -2.2254 0.9409 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7377 -1.1630 1.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2199 -0.4702 -0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3319 0.2016 -0.8629 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0581 1.2583 -0.0918 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1639 1.8907 -0.9244 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5934 2.5313 -2.1622 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2474 0.8952 -1.2881 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2012 1.3189 0.1956 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7915 2.0978 -0.7663 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0332 2.7956 -1.5097 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2494 2.1681 -0.9861 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6818 3.1334 -2.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3288 4.5712 -1.7445 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9744 5.0394 -0.4604 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6288 6.4600 -0.1847 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0782 7.4154 -1.2704 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5753 7.3497 -1.4797 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3356 7.6981 -0.2105 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0119 9.0879 0.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4319 -5.0083 -1.2137 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1053 -4.3944 -0.1826 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9924 -4.2516 -1.9903 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5483 -6.5980 -0.1601 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2628 -6.9890 -1.8230 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3185 -5.6385 -2.8048 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7692 -7.1000 -1.7999 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0518 -4.2667 -0.7743 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4273 -5.6778 0.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0672 -4.5373 -2.4035 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5075 -5.9399 -1.4593 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3062 -3.9938 -0.9300 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8729 -3.0949 -0.6018 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8909 -5.6802 0.7885 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2846 -4.7468 1.3212 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3092 -4.5937 2.8287 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4078 -3.8270 1.5362 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8498 -2.5434 2.9636 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1288 -2.2936 3.2402 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1268 0.0234 0.0642 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4934 -0.4063 -0.9495 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3722 1.9750 -0.4543 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9097 1.2829 2.4957 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7708 2.9279 1.7459 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7316 3.6003 0.9208 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4241 2.8731 2.5723 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1423 1.6448 1.0794 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8283 1.2927 -0.0547 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6932 0.4511 2.9284 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4786 0.1530 1.6911 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9574 -1.8625 1.8363 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1825 -0.9828 0.2661 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9814 -0.6993 2.7820 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2877 0.0714 1.2223 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5857 -1.7765 1.5056 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1315 -2.8838 1.8744 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2943 -2.4597 -0.4515 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7066 -1.4662 -0.8060 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4101 -4.4719 -0.1807 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7608 -3.7069 -1.7809 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6606 -4.9141 -1.1325 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0224 -3.1998 -1.1704 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8352 -3.3954 1.5255 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5812 -5.1010 1.2689 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8869 -4.7952 1.7631 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6379 -5.4508 0.1323 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2462 -3.2414 -0.8877 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4656 -3.9986 0.1199 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1085 -2.5155 1.9799 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6761 -1.7896 0.4892 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2823 -0.3403 1.7650 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8993 -1.4230 1.8019 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4926 0.3174 0.2749 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6926 -1.1218 -0.7473 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0119 -0.5877 -1.2411 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8609 0.6764 -1.7482 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5243 0.9344 0.8364 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3632 2.1106 0.1751 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6557 2.6925 -0.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6141 3.0165 -1.9532 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2685 3.3210 -2.5642 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4699 1.7930 -3.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2513 1.4159 -1.2815 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3511 0.0883 -0.5232 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1330 0.5120 -2.3182 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5581 1.1513 -1.3336 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7983 2.3280 -0.0237 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2253 2.8941 -3.0236 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7826 3.1070 -2.1676 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2469 4.7437 -1.6358 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6988 5.1934 -2.5668 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0599 4.8213 -0.3987 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5014 4.4205 0.3466 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9644 6.8041 0.8120 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5045 6.5150 -0.1577 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5759 7.2471 -2.2213 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8598 8.4445 -0.9164 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8247 8.1433 -2.2147 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9017 6.3924 -1.8904 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4097 7.6828 -0.4952 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1581 6.9386 0.5834 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2545 9.1066 1.0647 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9269 9.5794 0.6999 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6968 9.7568 -0.5683 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 2 0 10 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 2 0 17 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 1 0 26 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 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 36 38 1 0 14 39 1 0 39 40 1 0 40 41 2 0 40 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 48 49 1 0 49 50 1 0 1 51 1 0 1 52 1 0 1 53 1 0 2 54 1 0 2 55 1 0 3 56 1 0 3 57 1 0 4 58 1 0 4 59 1 0 5 60 1 0 5 61 1 0 6 62 1 0 6 63 1 0 7 64 1 0 7 65 1 0 8 66 1 0 8 67 1 0 9 68 1 0 9 69 1 0 13 70 1 0 13 71 1 0 14 72 1 6 15 73 1 0 15 74 1 0 19 75 1 0 19 76 1 0 20 77 1 0 20 78 1 0 21 79 1 0 21 80 1 0 22 81 1 0 22 82 1 0 23 83 1 0 23 84 1 0 24 85 1 0 24 86 1 0 25 87 1 0 25 88 1 0 26 89 1 0 26 90 1 0 27 91 1 0 27 92 1 0 28 93 1 0 28 94 1 0 29 95 1 0 29 96 1 0 30 97 1 0 30 98 1 0 31 99 1 0 31100 1 0 32101 1 0 32102 1 0 33103 1 0 33104 1 0 34105 1 0 34106 1 0 35107 1 0 35108 1 0 36109 1 0 37110 1 0 37111 1 0 37112 1 0 38113 1 0 38114 1 0 38115 1 0 42116 1 0 42117 1 0 43118 1 0 43119 1 0 44120 1 0 44121 1 0 45122 1 0 45123 1 0 46124 1 0 46125 1 0 47126 1 0 47127 1 0 48128 1 0 48129 1 0 49130 1 0 49131 1 0 50132 1 0 50133 1 0 50134 1 0 M END