HMDB0060498 RDKit 3D NNAL-N-glucuronide 51 52 0 0 0 0 0 0 0 0999 V2000 6.8109 0.4519 -0.2197 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6170 0.0342 -0.9201 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0985 -1.2907 -0.6678 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5846 -1.3208 0.7435 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4906 -0.3186 1.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3393 -0.6069 0.1124 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9130 -1.9229 0.4075 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1428 0.2431 0.4406 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2384 1.4180 1.1457 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0627 2.0983 1.3803 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1422 1.6074 0.9216 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2337 0.4514 0.2281 N 0 0 0 0 0 4 0 0 0 0 0 0 -2.5197 -0.0353 -0.2377 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0623 0.7285 -1.2454 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4120 0.6685 -1.3683 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0325 1.9339 -0.9118 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2786 2.8489 -0.5023 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4155 2.1278 -0.9268 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0730 -0.5482 -0.8198 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0939 -1.6070 -1.7549 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5885 -1.0396 0.4938 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5941 -1.1458 1.4511 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4669 -0.1382 0.9630 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7281 -0.8053 1.9658 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0754 -0.2163 -0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9923 0.8809 -1.8063 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3856 2.0501 -1.9974 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5354 0.9544 0.7450 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3552 1.1771 -0.8804 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4784 -0.4092 -0.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2861 -1.5403 -1.3557 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9613 -2.0178 -0.7736 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3984 -1.2405 1.4978 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1658 -2.3591 0.8971 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9298 0.6886 0.7937 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2370 -0.4197 2.0947 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6344 -0.4728 -0.9285 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8554 -2.4430 -0.4350 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2036 1.7614 1.4846 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1250 3.0226 1.9343 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0469 2.1786 1.1299 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4123 -1.0711 -0.6193 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6219 0.6465 -2.4838 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8743 2.1683 -0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1678 -0.2916 -0.6906 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2414 -2.4599 -1.2900 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0994 -2.0448 0.3288 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4144 -1.9858 1.9590 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8093 0.8398 1.3054 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2602 -0.0810 2.4774 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1774 -1.1479 -0.5647 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 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 15 19 1 0 19 20 1 0 19 21 1 0 21 22 1 0 21 23 1 0 23 24 1 0 12 25 2 0 2 26 1 0 26 27 2 0 25 8 1 0 23 13 1 0 1 28 1 0 1 29 1 0 1 30 1 0 3 31 1 0 3 32 1 0 4 33 1 0 4 34 1 0 5 35 1 0 5 36 1 0 6 37 1 0 7 38 1 0 9 39 1 0 10 40 1 0 11 41 1 0 13 42 1 6 15 43 1 6 18 44 1 0 19 45 1 1 20 46 1 0 21 47 1 6 22 48 1 0 23 49 1 1 24 50 1 0 25 51 1 0 M CHG 1 12 1 M END