HMDB0288834 RDKit 3D PC(2:0/PGJ2) 92 92 0 0 0 0 0 0 0 0999 V2000 -12.0000 3.0611 -1.3212 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4636 1.9135 -0.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1714 1.4698 -1.1108 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5133 0.3370 -0.3849 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1943 0.7616 1.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5294 -0.3535 1.8168 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.2708 0.0997 3.0887 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3287 -0.9040 1.1388 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1707 -1.0982 1.7506 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9624 -1.6566 1.0506 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2616 -1.8681 -0.3865 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8528 -2.8653 -0.8426 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7189 -0.6867 -1.0592 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9031 -0.0316 -0.2482 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8098 -0.7162 1.0784 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4807 -1.4871 1.0382 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3560 -2.2998 -0.1685 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3672 -2.0901 -1.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3186 -1.0870 -0.8898 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3012 -0.0904 -2.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8109 0.9061 -1.8095 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1458 0.3104 -1.7161 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9093 0.3097 -2.7075 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5921 -0.2606 -0.5454 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8731 -0.8494 -0.3783 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6497 -2.3045 0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8885 -2.9317 0.2116 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8174 -3.0944 -0.7729 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1264 -3.7839 -0.4628 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5802 -2.6704 -1.9301 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4728 -0.1781 0.8394 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5663 1.2129 0.6350 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2236 1.9595 2.0056 P 0 0 0 0 0 5 0 0 0 0 0 0 4.2639 1.6646 3.1596 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3275 3.6142 1.7124 O 0 0 0 0 0 1 0 0 0 0 0 0 6.7468 1.2995 2.3182 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5446 1.6037 1.2094 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9309 1.0684 1.3648 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7085 1.4090 0.2019 N 0 0 0 0 0 4 0 0 0 0 0 0 8.9359 1.1872 -0.9998 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9112 0.5966 0.1174 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1191 2.8174 0.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8743 2.8410 -2.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4752 3.9878 -1.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0668 3.1829 -1.0971 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2892 2.3517 0.5510 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2095 1.1176 -0.4789 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5336 2.3633 -1.1951 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4388 1.1013 -2.1275 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1748 -0.5296 -0.3571 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5743 0.1032 -0.9564 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1659 0.9594 1.5377 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6181 1.6964 1.0615 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2742 -1.1722 1.8875 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3978 -0.6530 3.7197 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3736 -1.1692 0.0897 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0584 -0.8561 2.7941 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7612 -2.6301 1.5482 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9924 -0.4399 -2.0899 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3970 0.8758 -0.5614 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8208 -0.0099 1.9233 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7152 -0.7607 1.2513 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5944 -2.2224 1.8972 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1116 -3.0935 -0.3491 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3540 -2.7569 -1.9034 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1935 -0.5755 0.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6591 -1.6554 -1.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1355 -0.6060 -3.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2466 0.4578 -2.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8020 1.6063 -2.6788 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5839 1.5374 -0.9212 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4890 -0.7797 -1.2669 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0123 -2.8097 -0.7348 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1438 -2.2922 1.0209 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0819 -4.8124 -0.8338 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3267 -3.7492 0.6227 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9216 -3.1794 -0.9619 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4574 -0.6306 1.0571 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7394 -0.3276 1.6746 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0665 1.0992 0.3283 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5891 2.6955 1.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3935 1.4448 2.3025 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8515 -0.0424 1.4105 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6341 1.1963 -1.8878 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3776 0.2309 -0.9672 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1916 2.0139 -1.1014 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7071 -0.4607 0.3992 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6799 0.9841 0.8161 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3339 0.6034 -0.9032 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5612 3.0287 1.2279 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2448 3.4852 0.0455 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8288 2.9562 -0.5819 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 1 0 5 6 1 0 6 7 1 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 28 30 2 0 25 31 1 0 31 32 1 0 32 33 1 0 33 34 2 0 33 35 1 0 33 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 39 41 1 0 39 42 1 0 15 10 1 0 1 43 1 0 1 44 1 0 1 45 1 0 2 46 1 0 2 47 1 0 3 48 1 0 3 49 1 0 4 50 1 0 4 51 1 0 5 52 1 0 5 53 1 0 6 54 1 1 7 55 1 0 8 56 1 0 9 57 1 0 10 58 1 1 13 59 1 0 14 60 1 0 15 61 1 1 16 62 1 0 16 63 1 0 17 64 1 0 18 65 1 0 19 66 1 0 19 67 1 0 20 68 1 0 20 69 1 0 21 70 1 0 21 71 1 0 25 72 1 6 26 73 1 0 26 74 1 0 29 75 1 0 29 76 1 0 29 77 1 0 31 78 1 0 31 79 1 0 37 80 1 0 37 81 1 0 38 82 1 0 38 83 1 0 40 84 1 0 40 85 1 0 40 86 1 0 41 87 1 0 41 88 1 0 41 89 1 0 42 90 1 0 42 91 1 0 42 92 1 0 M CHG 2 35 -1 39 1 M END