HMDB0010317 RDKit 3D 17-beta-Estradiol glucuronide 64 68 0 0 0 0 0 0 0 0999 V2000 -0.0426 1.8254 -1.5120 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1362 0.8084 -0.4075 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4330 -0.5602 -0.9524 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8679 -0.9864 -0.7056 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8412 0.1544 -0.9251 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1914 -0.3948 -0.8563 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7718 -0.9195 -2.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0236 -1.4430 -1.9735 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7218 -1.4563 -0.7888 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0203 -1.9960 -0.7325 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1398 -0.9346 0.3521 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8724 -0.3973 0.3407 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2070 0.1774 1.5209 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5739 1.4873 1.0974 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5938 1.3096 -0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2421 1.1301 0.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7379 2.2793 1.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7826 2.1384 1.2879 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0254 0.8472 0.5326 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2572 0.7880 0.0842 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1607 -0.1181 0.4530 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2623 0.5539 1.0307 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1999 -0.3726 1.4845 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1475 0.2706 2.3963 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0695 1.4909 2.6855 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1727 -0.4679 2.9720 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8800 -0.9891 0.2734 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8719 -1.8830 0.6613 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8142 -1.7442 -0.4939 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3131 -2.1843 -1.7334 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7059 -0.7715 -0.8051 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7470 -1.4250 -1.5384 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3917 1.3511 -2.4278 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5679 2.7202 -1.2056 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0190 2.2452 -1.8290 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2422 -0.6728 -2.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2479 -1.2663 -0.4003 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9286 -1.4430 0.2802 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1519 -1.7762 -1.4513 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6409 0.4906 -1.9871 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2442 -0.9238 -2.9674 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4599 -1.8501 -2.8967 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7836 -1.3450 -0.9120 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7128 -0.9584 1.2692 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5052 -0.4956 2.0272 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9820 0.4485 2.2824 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4323 2.1392 0.7593 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1273 2.0150 1.9537 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6564 2.2723 -0.6191 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3056 0.2353 1.2555 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9869 2.1471 2.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0767 3.2672 1.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2566 2.0814 2.2897 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1458 3.0311 0.7259 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8456 0.0203 1.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8676 -0.8806 1.1872 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6854 -1.2303 1.9951 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9529 -1.1710 3.6735 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3317 -0.2223 -0.3767 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7702 -1.4985 0.5450 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4199 -2.5761 0.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1501 -1.4823 -2.4221 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1225 0.0717 -1.4288 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5067 -0.9610 -2.3667 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 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 2 0 9 10 1 0 9 11 1 0 11 12 2 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 1 0 24 25 2 0 24 26 1 0 23 27 1 0 27 28 1 0 27 29 1 0 29 30 1 0 29 31 1 0 31 32 1 0 16 2 1 0 31 21 1 0 19 2 1 0 15 5 1 0 12 6 1 0 1 33 1 0 1 34 1 0 1 35 1 0 3 36 1 0 3 37 1 0 4 38 1 0 4 39 1 0 5 40 1 0 7 41 1 0 8 42 1 0 10 43 1 0 11 44 1 0 13 45 1 0 13 46 1 0 14 47 1 0 14 48 1 0 15 49 1 0 16 50 1 0 17 51 1 0 17 52 1 0 18 53 1 0 18 54 1 0 19 55 1 1 21 56 1 1 23 57 1 1 26 58 1 0 27 59 1 6 28 60 1 0 29 61 1 1 30 62 1 0 31 63 1 6 32 64 1 0 M END