HMDB0037383 RDKit 3D Withangulatin A 76 81 0 0 0 0 0 0 0 0999 V2000 0.6960 -5.5640 1.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5932 -4.1564 1.4617 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9949 -3.8394 2.5906 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0578 -3.1706 0.6488 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0710 -1.8350 0.9923 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5270 -1.3984 0.9975 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5877 -0.0908 0.7743 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8427 0.6923 0.7076 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9087 1.8225 1.6723 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0504 -0.1933 0.9275 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3377 0.5651 0.8669 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7775 0.9887 -0.4558 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7002 2.1535 -0.5674 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3840 0.3741 -1.5451 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8508 0.8266 -2.9096 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4765 -0.7589 -1.4186 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0973 -1.3511 -2.4584 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0657 -1.1396 -0.1457 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2228 0.4188 0.6165 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2996 0.7983 1.9767 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0337 1.4594 -0.4169 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4426 1.7904 -0.4697 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3166 0.6218 -0.7139 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9559 -0.6358 0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5698 -1.7676 -0.7888 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0408 -1.5200 -0.8451 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4635 -0.7955 -1.9421 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5938 -0.3050 -0.5211 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0324 -0.0994 -0.2295 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3388 -0.2337 1.1411 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6070 1.1365 -0.8061 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8048 2.0346 -1.3452 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3562 1.8907 -1.4141 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6919 2.5396 -2.2550 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7492 0.9333 -0.4276 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8545 1.5893 0.9084 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4935 -0.8284 0.0678 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0599 -1.0036 -1.2454 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1877 -6.1443 1.4033 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5925 -6.0253 1.4637 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7886 -5.6606 -0.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3512 -1.7109 2.0164 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2957 -2.1229 1.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9143 1.1016 -0.3207 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9750 2.3752 1.8065 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6552 2.5660 1.2648 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2330 1.4824 2.6927 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0266 -0.7189 1.9032 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1273 -0.1455 1.2612 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3753 1.4094 1.5962 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5938 2.8211 0.3051 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7649 1.8266 -0.6056 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4560 2.7701 -1.4644 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8682 1.2521 -2.7921 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1444 1.5116 -3.3781 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9925 -0.1292 -3.4914 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5162 0.7156 2.7551 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1052 0.1489 2.3470 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6304 1.8539 2.0484 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5716 2.4046 -0.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3209 1.0742 -1.3926 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5425 2.4781 -1.3620 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6776 2.4087 0.3973 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2407 0.3860 -1.8178 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4622 -0.6975 1.0291 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1154 -1.6453 -1.7949 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3084 -2.7403 -0.3318 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6380 -2.4627 -0.6674 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6238 -0.9409 -0.7033 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0982 0.3838 1.3583 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6681 1.3213 -0.7966 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2142 2.9626 -1.7804 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1678 1.1411 1.6539 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6543 2.6943 0.7791 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8640 1.5542 1.3635 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8036 -1.4480 -1.3143 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 16 18 1 0 7 19 1 0 19 20 1 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 29 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 33 35 1 0 35 36 1 0 24 37 1 0 37 38 1 0 37 5 1 0 18 10 1 0 37 19 1 0 35 23 1 0 28 26 1 0 35 28 1 0 1 39 1 0 1 40 1 0 1 41 1 0 5 42 1 0 6 43 1 0 8 44 1 0 9 45 1 0 9 46 1 0 9 47 1 0 10 48 1 0 11 49 1 0 11 50 1 0 13 51 1 0 13 52 1 0 13 53 1 0 15 54 1 0 15 55 1 0 15 56 1 0 20 57 1 0 20 58 1 0 20 59 1 0 21 60 1 0 21 61 1 0 22 62 1 0 22 63 1 0 23 64 1 0 24 65 1 0 25 66 1 0 25 67 1 0 26 68 1 0 29 69 1 0 30 70 1 0 31 71 1 0 32 72 1 0 36 73 1 0 36 74 1 0 36 75 1 0 38 76 1 0 M END