HMDB0061045 RDKit 3D alpha-hydroxysalmeterol 68 69 0 0 0 0 0 0 0 0999 V2000 -9.2901 1.2259 0.8074 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3560 -0.1586 1.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9522 -0.6560 1.0915 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8696 0.1812 0.9628 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5690 -0.2785 1.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4048 0.6567 0.8882 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6848 1.7528 1.7053 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3612 1.0633 -0.5585 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4040 2.0279 -0.8968 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0072 1.6520 -0.8255 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7637 0.6618 -1.9109 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4506 0.0542 -2.0927 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7505 0.8054 -2.4451 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2525 1.8367 -1.5062 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5618 1.3174 -0.1342 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4999 0.3217 -0.0609 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7159 0.7408 -0.5478 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7699 -0.3583 -0.4295 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0474 0.1986 -0.9895 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2028 -0.7468 -0.9656 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9661 -1.9204 -1.7064 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5974 -1.0600 0.4113 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6431 -0.3667 0.9891 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0286 -0.6498 2.2797 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3826 -1.6222 3.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3405 -2.3067 2.4223 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9459 -2.0340 1.1354 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4167 -1.6355 1.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4783 -2.4882 1.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7603 -2.0034 1.2945 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8149 -2.8970 1.4315 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2606 1.4411 -0.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8862 -0.3919 1.9652 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9298 -0.6143 0.1916 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0423 1.2358 0.8039 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5170 0.0845 1.2183 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3882 2.5900 1.2937 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3787 0.1559 -1.1829 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3759 1.5364 -0.7507 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5843 2.5577 -1.7615 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7429 1.1779 0.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4320 2.5829 -0.9191 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1073 1.1475 -2.8986 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5164 -0.1871 -1.8095 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5875 -0.7805 -2.8597 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2455 -0.5652 -1.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6155 0.0712 -2.6145 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6461 1.3161 -3.4726 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2307 2.2790 -1.9556 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6293 2.7222 -1.4443 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8883 2.2202 0.4717 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6181 1.0011 0.4018 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6171 0.9258 -1.6373 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0988 1.6159 -0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4566 -1.2755 -0.9428 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8670 -0.5381 0.6785 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3234 1.0699 -0.3556 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8107 0.5397 -2.0331 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0619 -0.2261 -1.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8716 -1.6476 -2.6400 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1416 0.3918 0.4095 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8469 -0.1288 2.7730 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6509 -1.8775 4.0269 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8281 -3.0597 2.9662 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1234 -2.5671 0.6494 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3989 -1.9996 1.2871 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2886 -3.5452 1.5241 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7655 -2.5729 1.3843 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 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 20 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 5 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 30 3 1 0 27 22 1 0 1 32 1 0 2 33 1 0 2 34 1 0 4 35 1 0 6 36 1 0 7 37 1 0 8 38 1 0 8 39 1 0 9 40 1 0 10 41 1 0 10 42 1 0 11 43 1 0 11 44 1 0 12 45 1 0 12 46 1 0 13 47 1 0 13 48 1 0 14 49 1 0 14 50 1 0 15 51 1 0 15 52 1 0 17 53 1 0 17 54 1 0 18 55 1 0 18 56 1 0 19 57 1 0 19 58 1 0 20 59 1 0 21 60 1 0 23 61 1 0 24 62 1 0 25 63 1 0 26 64 1 0 27 65 1 0 28 66 1 0 29 67 1 0 31 68 1 0 M END