HMDB0014502 RDKit 3D Mefloquine 42 44 0 0 0 0 0 0 0 0999 V2000 1.0439 1.0979 1.4431 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8085 0.0349 0.4253 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4989 0.3469 -0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8665 1.3931 -0.8700 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2083 1.6167 -1.1683 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6312 2.8264 -1.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7521 3.4039 -1.2589 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.9569 2.6970 -3.1935 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6431 3.8095 -1.7608 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.1723 0.8025 -0.7011 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8831 -0.2466 0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8895 -1.0950 0.5722 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3023 -0.9347 0.1203 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8278 0.2959 0.2735 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.0382 -1.7772 0.9839 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.4085 -1.5162 -1.1259 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.5049 -2.1259 1.3829 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2237 -2.4218 1.7489 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2618 -1.5419 1.2092 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5522 -0.4865 0.4012 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0711 0.0008 -0.3228 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9382 -1.1669 0.1548 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2194 -0.7404 0.7408 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8502 0.4298 0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0691 0.6669 -1.2459 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7090 1.1201 -0.8219 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4262 1.8574 1.1621 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8582 -0.8338 1.1664 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0955 2.0328 -1.2673 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3006 -2.7815 1.7563 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8903 -3.2057 2.3825 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2360 -1.7860 1.4363 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6703 -0.5008 -1.3602 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0460 -1.9662 -0.5940 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3303 -1.6400 0.9804 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9473 -1.5614 0.6673 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1272 -0.5477 1.8432 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9276 0.2305 -0.1954 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7575 1.2896 0.7046 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5342 1.3644 -1.9254 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9295 -0.3583 -1.7059 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8798 1.9176 -0.1582 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 6 9 1 0 5 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 13 15 1 0 13 16 1 0 12 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 2 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 20 3 1 0 26 21 1 0 20 11 1 0 1 27 1 0 2 28 1 0 4 29 1 0 17 30 1 0 18 31 1 0 19 32 1 0 21 33 1 0 22 34 1 0 22 35 1 0 23 36 1 0 23 37 1 0 24 38 1 0 24 39 1 0 25 40 1 0 25 41 1 0 26 42 1 0 M END