HMDB0240620 RDKit 3D SM(d17:1/18:0) 130129 0 0 0 0 0 0 0 0999 V2000 -8.4304 7.2915 2.4411 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2078 6.2035 1.6853 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2327 5.2753 1.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8863 4.1664 0.2468 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7517 3.3350 1.1546 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4076 2.2161 0.3452 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3792 1.3082 -0.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5451 0.6714 0.7549 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4704 -0.2422 0.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4880 0.5070 -0.5932 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3745 -0.3388 -1.1367 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5923 -0.9603 -0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4531 -1.7673 -0.5361 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2930 -3.0619 -0.3313 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0893 -3.6970 -0.9447 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4283 -2.7475 -1.7102 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0871 -4.1301 0.1263 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4365 -5.3903 0.8063 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3987 -5.8643 1.5793 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7952 -7.3206 2.3275 P 0 0 0 0 0 5 0 0 0 0 0 0 0.1507 -8.3869 1.7666 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3685 -7.8346 1.9473 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.5534 -7.2482 3.9904 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7617 -6.9734 4.2721 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0352 -6.9206 5.7367 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3015 -5.9403 6.4722 N 0 0 0 0 0 4 0 0 0 0 0 0 0.9144 -5.8839 7.8100 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3399 -4.6130 5.9451 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0657 -6.3678 6.6952 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7400 -3.0186 0.9750 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2843 -2.0675 0.6962 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9321 -2.2026 -0.3686 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5495 -0.9677 1.6408 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4359 0.0937 0.9745 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6373 1.1553 1.9984 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4174 2.3466 1.6151 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8303 2.1271 1.1613 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5074 3.4344 0.8494 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8838 4.2569 -0.1957 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7743 3.7128 -1.5671 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1558 3.4148 -2.1698 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9271 2.8857 -3.5544 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2457 2.5712 -4.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0427 1.5538 -3.5615 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3230 1.1154 -4.1427 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4299 2.0363 -4.3593 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3402 3.1971 -5.2435 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9879 2.9249 -6.6809 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9848 2.0391 -7.3787 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2895 8.1612 1.7509 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9789 7.5591 3.3423 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4382 6.8752 2.7148 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8520 6.6440 0.9137 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7733 5.6299 2.4650 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5408 4.8667 1.7973 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6109 5.8430 0.2708 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1037 3.4927 -0.1852 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5146 4.6121 -0.5624 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6068 3.9613 1.5335 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2466 2.9705 2.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0486 2.7216 -0.3983 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0306 1.5971 1.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7912 1.8304 -1.0596 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9948 0.4885 -0.7814 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2375 0.1416 1.4635 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0545 1.4733 1.3602 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8702 -1.1227 -0.2837 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9423 -0.6284 1.1589 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0122 1.0451 -1.4369 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0788 1.3455 0.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7235 -1.0831 -1.8652 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6646 0.3265 -1.6941 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1209 -0.1143 0.5798 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2124 -1.5516 0.6924 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7144 -1.1907 -1.1379 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0282 -3.5823 0.2621 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3616 -4.5628 -1.5294 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4535 -3.0203 -2.6783 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1468 -4.3086 -0.4938 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3709 -5.3441 1.4073 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6428 -6.1998 0.0467 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3783 -7.8300 3.8726 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1458 -6.0741 3.7602 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1299 -6.6882 5.8797 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8280 -7.9104 6.2086 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0227 -5.8335 7.6987 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6996 -6.8468 8.3089 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5239 -5.0614 8.4194 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2438 -4.5482 4.8598 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5412 -4.0673 6.3701 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2584 -4.0934 6.3400 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4195 -5.8069 7.6042 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7513 -6.1060 5.8788 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0219 -7.4483 6.9267 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2669 -2.8601 1.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4246 -0.4830 1.9023 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9855 -1.3232 2.5970 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3332 -0.3450 0.5429 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8143 0.4764 0.1264 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0009 0.7182 2.9566 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5988 1.5264 2.2622 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8606 3.0074 0.8965 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5014 2.9890 2.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8219 1.4238 0.3104 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3770 1.6294 1.9884 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5724 3.2216 0.5462 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5860 3.9877 1.8068 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4173 5.2530 -0.2973 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8510 4.5808 0.1307 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3414 4.4962 -2.2229 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1092 2.8331 -1.6648 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7087 4.3791 -2.2644 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7407 2.7660 -1.5214 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3387 3.6250 -4.1645 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3343 1.9520 -3.5886 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7882 3.5318 -4.2916 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9529 2.2021 -5.2647 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3976 0.6201 -3.4681 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2333 1.8319 -2.4896 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0723 0.4708 -5.0343 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7212 0.3188 -3.4187 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3709 1.4558 -4.6223 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7165 2.4503 -3.3311 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8617 4.1170 -4.8727 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4412 3.5655 -5.3374 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0060 3.9165 -7.2091 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9814 2.5147 -6.8358 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6174 1.5321 -6.6359 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4634 1.3207 -8.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6440 2.6386 -8.0711 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 7 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 2 0 14 15 1 0 15 16 1 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 20 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 26 28 1 0 26 29 1 0 17 30 1 0 30 31 1 0 31 32 2 0 31 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 1 50 1 0 1 51 1 0 1 52 1 0 2 53 1 0 2 54 1 0 3 55 1 0 3 56 1 0 4 57 1 0 4 58 1 0 5 59 1 0 5 60 1 0 6 61 1 0 6 62 1 0 7 63 1 0 7 64 1 0 8 65 1 0 8 66 1 0 9 67 1 0 9 68 1 0 10 69 1 0 10 70 1 0 11 71 1 0 11 72 1 0 12 73 1 0 12 74 1 0 13 75 1 0 14 76 1 0 15 77 1 6 16 78 1 0 17 79 1 6 18 80 1 0 18 81 1 0 24 82 1 0 24 83 1 0 25 84 1 0 25 85 1 0 27 86 1 0 27 87 1 0 27 88 1 0 28 89 1 0 28 90 1 0 28 91 1 0 29 92 1 0 29 93 1 0 29 94 1 0 30 95 1 0 33 96 1 0 33 97 1 0 34 98 1 0 34 99 1 0 35100 1 0 35101 1 0 36102 1 0 36103 1 0 37104 1 0 37105 1 0 38106 1 0 38107 1 0 39108 1 0 39109 1 0 40110 1 0 40111 1 0 41112 1 0 41113 1 0 42114 1 0 42115 1 0 43116 1 0 43117 1 0 44118 1 0 44119 1 0 45120 1 0 45121 1 0 46122 1 0 46123 1 0 47124 1 0 47125 1 0 48126 1 0 48127 1 0 49128 1 0 49129 1 0 49130 1 0 M CHG 2 22 -1 26 1 M END