HMDB0250038 RDKit 3D 10-Chloromethyl-11-demethyl-12-oxo-calanolide A 48 51 0 0 0 0 0 0 0 0999 V2000 4.1026 -1.8651 -0.2068 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5949 -0.4898 0.2329 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6386 -0.6280 1.3938 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4491 -1.4325 1.0384 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4686 -2.8208 1.3079 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3990 -3.5868 0.9247 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4231 -4.8133 1.1654 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6321 -3.0752 0.3221 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7225 -1.8101 0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8527 -1.3228 -0.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9722 0.0127 -0.8991 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9469 0.8593 -0.5485 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1962 0.3689 0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3307 -0.9698 0.4042 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1965 1.2310 0.4419 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1802 2.5859 0.2037 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2525 3.3935 1.5132 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4326 2.9722 -0.5834 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0317 3.0689 -0.4809 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0044 2.2766 -0.8239 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1107 0.4953 -1.5452 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3369 -0.1789 -1.3067 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7491 0.1376 0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2664 -0.6469 0.5567 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.2464 -1.6632 -1.4636 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9621 -2.2002 -0.9847 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7857 -3.4408 -0.8945 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3002 -2.2749 -0.8596 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3317 -2.5217 0.6305 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0084 -1.7682 -0.8342 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1774 0.0545 -0.5965 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5144 0.0526 0.5577 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4399 0.3616 1.8142 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2545 -1.2227 2.1589 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3311 -3.2014 1.8033 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7586 4.3775 1.3782 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6982 2.8722 2.3203 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3073 3.6082 1.7783 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6108 4.0737 -0.4086 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3071 2.4119 -0.2389 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2807 2.8438 -1.6636 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1221 4.1550 -0.7158 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9126 2.6333 -1.3352 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1275 0.1876 -1.9996 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9584 -0.2475 0.8124 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7678 1.2427 0.2620 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0748 -2.1044 -0.8501 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4023 -1.9913 -2.5081 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 2 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 16 18 1 0 16 19 1 0 19 20 2 0 11 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 22 25 1 0 25 26 1 0 26 27 2 0 14 4 1 0 14 9 1 0 26 10 1 0 20 12 1 0 1 28 1 0 1 29 1 0 1 30 1 0 2 31 1 0 2 32 1 0 3 33 1 0 3 34 1 0 5 35 1 0 17 36 1 0 17 37 1 0 17 38 1 0 18 39 1 0 18 40 1 0 18 41 1 0 19 42 1 0 20 43 1 0 22 44 1 0 23 45 1 0 23 46 1 0 25 47 1 0 25 48 1 0 M END