HMDB0007627 RDKit 3D DG(22:1(13Z)/18:3(9Z,12Z,15Z)/0:0) 124123 0 0 0 0 0 0 0 0999 V2000 14.3162 -3.5404 0.7567 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2879 -2.4708 1.2371 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3255 -2.2255 0.2259 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5690 -1.0959 -0.3779 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8114 0.1339 -0.1207 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1429 0.6570 -1.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8506 0.7892 -1.4404 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8975 0.4297 -0.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0905 1.6026 0.0591 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7876 1.6247 -0.0477 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9588 0.5522 -0.5878 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1527 1.1069 -1.7826 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2802 2.2225 -1.3489 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3002 1.9089 -0.2888 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1887 0.9921 -0.5385 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4242 -0.3972 -1.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0545 -1.1117 -1.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0850 -0.4845 -1.9215 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3833 0.3513 -2.8058 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7257 -0.7964 -1.8489 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7273 -0.2442 -2.6649 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9827 -1.1524 -3.5409 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0146 -0.4203 -4.2376 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9568 0.7724 -1.8658 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3693 0.2901 -0.7171 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6766 -0.5467 -0.5295 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2906 -0.9951 -1.5134 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1082 -0.9372 0.8272 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5397 -1.3609 0.8312 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3786 -0.1384 0.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1677 0.9978 1.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5179 0.8830 2.7381 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8553 0.9185 3.3111 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0201 0.1552 2.8838 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6775 0.5730 1.5998 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8644 -0.2713 1.2133 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9719 -0.2766 2.2289 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5112 1.0947 2.5369 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0251 1.8628 1.4334 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2263 2.3706 1.2457 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2948 2.2129 2.2016 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5734 1.6073 1.8346 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7370 0.2665 1.3146 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3618 -0.2433 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0040 -0.2226 -0.5327 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7585 -0.8565 -1.8692 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0074 -2.2874 -2.0679 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3793 -2.8265 -1.9343 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7860 -4.5237 0.8808 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3961 -3.4344 1.3637 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0310 -3.3518 -0.2939 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7545 -2.9225 2.1588 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7482 -1.5866 1.5606 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9749 -3.0788 -0.0622 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3780 -1.0372 -1.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5738 0.9729 0.1372 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1691 0.0728 0.7361 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7874 0.9600 -2.2023 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4513 1.2024 -2.4089 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2147 -0.3913 -0.6917 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4498 0.1109 0.5253 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6233 2.4821 0.4885 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3192 2.5728 0.3238 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4317 -0.3440 -0.9704 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2010 0.1777 0.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8752 1.5081 -2.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6355 0.2911 -2.2402 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6826 2.5208 -2.2749 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8566 3.1653 -1.1394 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8228 1.6849 0.7017 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8160 2.9213 -0.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5339 0.8825 0.3971 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5272 1.4955 -1.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5923 -0.3101 -2.1375 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1762 -0.9819 -0.5019 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1846 -2.1880 -1.2453 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6692 -0.9805 0.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3410 0.4338 -3.3902 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6871 -1.4888 -4.3981 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5091 -2.0326 -3.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1182 -0.7494 -5.1532 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1979 1.2964 -2.5426 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6231 1.6362 -1.5738 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4222 -1.7970 1.1106 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9009 -0.1261 1.5554 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7205 -2.1155 0.0418 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8864 -1.7888 1.7791 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9871 0.1495 -0.5912 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3835 -0.5115 0.2345 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1258 1.4153 1.1778 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8016 1.8512 0.9042 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9675 1.7780 3.2524 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8980 0.0393 3.2487 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6871 0.7112 4.4518 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1712 2.0468 3.4346 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8747 -0.9504 2.8513 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8269 0.2697 3.6792 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1633 1.6199 1.7711 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0393 0.6821 0.7303 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5723 -1.2972 0.9255 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2844 0.1915 0.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5683 -0.6636 3.1987 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7793 -0.9638 1.9527 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6753 1.6600 3.0383 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2477 0.9509 3.3588 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3119 2.0705 0.5990 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4174 2.9622 0.2964 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9442 1.6804 3.1417 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5121 3.2720 2.6143 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0831 2.3757 1.1105 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2571 1.7294 2.7623 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3180 -0.4892 2.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8646 0.0195 1.4444 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7239 -1.3398 -0.0576 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0805 0.2353 -0.7478 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7761 0.8928 -0.7635 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2124 -0.4845 0.1809 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2629 -0.2098 -2.6405 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6502 -0.6825 -2.0777 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6246 -2.5684 -3.0932 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3485 -2.8989 -1.3806 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1939 -2.1187 -2.1766 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4958 -3.6285 -2.7432 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5773 -3.4156 -1.0047 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 2 0 7 8 1 0 8 9 1 0 9 10 2 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 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 21 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 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 2 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 1 49 1 0 1 50 1 0 1 51 1 0 2 52 1 0 2 53 1 0 3 54 1 0 4 55 1 0 5 56 1 0 5 57 1 0 6 58 1 0 7 59 1 0 8 60 1 0 8 61 1 0 9 62 1 0 10 63 1 0 11 64 1 0 11 65 1 0 12 66 1 0 12 67 1 0 13 68 1 0 13 69 1 0 14 70 1 0 14 71 1 0 15 72 1 0 15 73 1 0 16 74 1 0 16 75 1 0 17 76 1 0 17 77 1 0 21 78 1 6 22 79 1 0 22 80 1 0 23 81 1 0 24 82 1 0 24 83 1 0 28 84 1 0 28 85 1 0 29 86 1 0 29 87 1 0 30 88 1 0 30 89 1 0 31 90 1 0 31 91 1 0 32 92 1 0 32 93 1 0 33 94 1 0 33 95 1 0 34 96 1 0 34 97 1 0 35 98 1 0 35 99 1 0 36100 1 0 36101 1 0 37102 1 0 37103 1 0 38104 1 0 38105 1 0 39106 1 0 40107 1 0 41108 1 0 41109 1 0 42110 1 0 42111 1 0 43112 1 0 43113 1 0 44114 1 0 44115 1 0 45116 1 0 45117 1 0 46118 1 0 46119 1 0 47120 1 0 47121 1 0 48122 1 0 48123 1 0 48124 1 0 M END