HMDB0000406 RDKit 3D 16-Ketoestradiol 43 46 0 0 0 0 0 0 0 0999 V2000 -1.7807 0.8443 2.0159 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0859 -0.2014 0.9790 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3756 -1.4551 1.3155 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1076 -1.1424 1.3243 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5201 -0.7545 -0.0697 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9596 -0.4288 -0.1646 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8743 -0.7528 0.8074 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2004 -0.4153 0.6473 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6650 0.2467 -0.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0022 0.5950 -0.6429 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7229 0.5629 -1.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3983 0.2323 -1.2859 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4934 0.6291 -2.3958 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0481 0.5311 -2.0716 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2350 0.4709 -0.5750 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6794 0.2228 -0.4133 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5817 1.3780 -0.6669 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8481 0.9261 0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8883 1.5488 -0.1056 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5635 -0.3118 0.8107 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2564 -0.3264 2.0140 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6357 1.5485 2.0668 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7031 0.3085 3.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8718 1.4228 1.7935 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6506 -1.8064 2.3469 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5193 -2.2651 0.5699 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3251 -0.2769 1.9998 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6480 -2.0512 1.5938 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2890 -1.5949 -0.7481 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5310 -1.2750 1.6941 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9270 -0.6672 1.4087 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6589 -0.0433 -1.1065 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0678 1.0910 -2.3307 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7903 1.6433 -2.7391 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7501 -0.0536 -3.2537 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3443 -0.4408 -2.4861 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5720 1.3181 -2.5602 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1440 1.3821 -0.0869 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9795 -0.6035 -1.0946 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7936 1.4295 -1.7596 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2241 2.3356 -0.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8182 -1.1637 0.1589 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7166 -1.1976 2.1424 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 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 2 0 18 20 1 0 20 21 1 0 16 2 1 0 20 2 1 0 15 5 1 0 12 6 1 0 1 22 1 0 1 23 1 0 1 24 1 0 3 25 1 0 3 26 1 0 4 27 1 0 4 28 1 0 5 29 1 6 7 30 1 0 8 31 1 0 10 32 1 0 11 33 1 0 13 34 1 0 13 35 1 0 14 36 1 0 14 37 1 0 15 38 1 1 16 39 1 6 17 40 1 0 17 41 1 0 20 42 1 6 21 43 1 0 M END