HMDB0006472 RDKit 3D Calcitroic acid 61 63 0 0 0 0 0 0 0 0999 V2000 -4.8283 -1.5976 1.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8409 -0.7446 0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5910 -0.1997 -0.4891 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6112 -0.0516 0.3664 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3214 0.4923 -0.0904 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3095 0.6643 0.7177 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4143 0.3146 2.1579 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9059 0.7291 2.7817 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1167 0.1465 2.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0841 0.1888 0.6005 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5982 -1.1149 0.0557 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9609 1.1998 0.2760 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1596 1.3043 -1.2127 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6727 1.3268 -1.3752 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2119 0.8343 -0.0455 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5245 0.1543 -0.1858 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5497 -1.1030 -0.9659 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0948 -0.1590 1.1931 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4283 -0.8156 1.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0520 -1.0880 0.0831 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9905 -1.1360 2.3699 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4945 0.1529 -1.9235 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8708 0.0913 -2.5517 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1566 -1.2598 -2.7987 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8803 0.6971 -1.5978 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1658 -0.3580 -0.5450 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.0109 0.1364 0.4370 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9040 -1.9237 1.5081 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7274 -2.0266 1.4622 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6817 -0.3056 1.4123 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1998 0.7613 -1.1362 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1767 0.9825 2.6624 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6403 -0.7316 2.3539 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9602 0.4546 3.8571 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0064 1.8365 2.7402 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9854 0.6916 2.5347 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1719 -0.9146 2.4128 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5304 -1.3243 0.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5755 -1.2152 -1.0237 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1809 -1.9214 0.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2357 2.1774 0.7297 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7037 2.2293 -1.6400 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7363 0.4644 -1.7809 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9763 2.3840 -1.5578 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9963 0.7404 -2.2381 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4329 1.7844 0.5393 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2243 0.8807 -0.6440 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5075 -1.1124 -1.5756 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7714 -1.0574 -1.7658 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5494 -2.0342 -0.4099 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2297 0.7829 1.7193 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4459 -0.9087 1.7129 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9929 -0.4819 3.1305 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1355 1.2092 -2.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7806 -0.5002 -2.4619 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8632 0.6431 -3.5250 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3202 -1.4201 -3.7691 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7963 1.0263 -2.1115 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3635 1.5264 -1.0694 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5667 -1.2472 -1.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9112 -0.2549 0.4147 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 6 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 16 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 3 22 1 0 22 23 1 0 23 24 1 0 23 25 1 0 25 26 1 0 26 27 1 0 26 2 1 0 12 6 1 0 15 10 1 0 1 28 1 0 1 29 1 0 4 30 1 0 5 31 1 0 7 32 1 0 7 33 1 0 8 34 1 0 8 35 1 0 9 36 1 0 9 37 1 0 11 38 1 0 11 39 1 0 11 40 1 0 12 41 1 1 13 42 1 0 13 43 1 0 14 44 1 0 14 45 1 0 15 46 1 1 16 47 1 6 17 48 1 0 17 49 1 0 17 50 1 0 18 51 1 0 18 52 1 0 21 53 1 0 22 54 1 0 22 55 1 0 23 56 1 6 24 57 1 0 25 58 1 0 25 59 1 0 26 60 1 6 27 61 1 0 M END