HMDB0295884 RDKit 3D DG(LTE4/18:0/0:0) 131130 0 0 0 0 0 0 0 0999 V2000 -16.5855 2.2968 1.4842 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.3844 0.8056 1.6434 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.9834 0.4974 1.1142 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.6809 -0.9789 1.2284 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2701 -1.1878 0.6755 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8638 -2.5890 0.7274 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8607 -3.0518 1.3915 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9155 -2.3618 2.2239 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9622 -0.9594 2.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0349 -0.1107 2.1507 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8474 -0.4966 1.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8839 0.3586 1.0929 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7020 -0.0956 0.3773 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6991 0.6604 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5285 0.0968 -0.7518 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7419 -1.2550 0.1108 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.8572 -0.8116 1.5937 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6015 0.0074 1.3264 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8330 1.2583 0.6841 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6425 -0.8218 0.5163 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0106 -0.2420 -0.3894 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4468 -2.1425 0.7200 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3745 -3.0414 0.0777 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8354 -2.7683 0.2967 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1028 -2.8227 1.7833 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3186 -1.8418 2.3818 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1770 -1.4844 -0.1657 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0423 -1.2944 -1.2456 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4824 -2.3278 -1.8014 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3496 0.0923 -1.6218 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1145 0.1734 -2.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4155 -0.5174 -2.9627 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4027 -0.0451 -1.9329 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7431 1.4037 -2.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8265 1.7047 -0.9732 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4453 1.4227 0.4286 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5397 1.6739 1.4003 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6543 0.7223 1.4191 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4547 0.4302 0.2281 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6209 -0.5351 0.5089 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5945 0.0175 1.5158 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6929 -0.9613 1.7004 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4390 -1.3956 0.5414 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3224 -0.6530 -0.3124 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9660 0.5251 -1.1105 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6222 1.7774 -0.4011 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9229 -0.3783 -2.1319 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8819 -1.3647 -2.0454 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3903 0.7161 -3.0436 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3882 1.7862 -3.3119 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0530 2.8021 -4.2463 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1076 3.8788 -4.5541 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1127 3.6046 -5.2913 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3099 5.1469 -4.0468 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.9834 2.7749 2.4035 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.3061 2.4959 0.6543 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.6357 2.8207 1.2028 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.1493 0.2719 1.0323 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.4027 0.5660 2.7088 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8696 0.8242 0.0606 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2809 1.0996 1.7227 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.3604 -1.5629 0.5788 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.7711 -1.3034 2.2776 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4690 -1.0123 -0.4652 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5725 -0.4094 0.8877 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5002 -3.3234 0.1224 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7318 -4.1786 1.2817 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8736 -2.6463 1.8760 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8693 -2.9091 3.2781 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8644 -0.5865 3.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1960 0.9575 2.4254 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6665 -1.5090 1.1566 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0219 1.3855 1.3595 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6078 -1.1639 0.1308 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7520 1.7137 0.2148 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7921 0.9144 -0.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4878 -0.1503 2.2559 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5415 -1.6844 2.1715 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1186 0.1793 2.3027 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9699 1.5508 0.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0774 2.0476 1.3109 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1369 -4.1027 0.3648 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1801 -3.0466 -1.0478 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4413 -3.5455 -0.2736 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6946 -3.8016 2.1461 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1756 -2.7248 2.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9501 -2.1423 3.2515 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3428 0.5834 -1.8056 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8638 0.6442 -0.7949 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4744 -0.2579 -3.7233 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2019 1.2592 -3.2047 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8802 -0.4112 -4.0102 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3094 -1.5960 -2.8394 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9926 -0.2632 -0.9152 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3659 -0.6258 -1.9969 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8575 2.0058 -1.7012 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1326 1.7321 -2.9696 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9602 2.8749 -0.9824 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7763 1.3452 -1.3248 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1071 0.3333 0.5520 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5342 2.0484 0.6804 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1284 1.8377 2.4486 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9609 2.7051 1.0946 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3387 -0.2796 1.8830 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3843 1.1118 2.2292 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8541 1.2792 -0.3097 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8068 -0.1857 -0.4890 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1774 -0.6685 -0.4548 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2470 -1.5240 0.8192 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7930 1.0422 1.3578 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9836 0.0107 2.5422 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4012 -0.5405 2.4915 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2409 -1.8442 2.2657 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0462 -2.3299 0.9080 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7020 -1.9829 -0.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8103 -1.3957 -1.0851 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2796 -0.3507 0.3112 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0978 0.2940 -1.8088 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8451 0.7673 -1.7887 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8863 1.7675 0.6609 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5538 2.0816 -0.5645 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2465 2.6378 -0.8241 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0298 -0.8405 -2.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5357 -2.2743 -2.2177 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3798 1.1399 -2.7339 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6039 0.2174 -4.0322 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5079 1.3380 -3.8273 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0240 2.3349 -2.4466 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9542 3.2352 -3.7712 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4319 2.2862 -5.1641 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8575 5.3350 -3.2270 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 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 24 27 1 0 27 28 1 0 28 29 2 0 28 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 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 15 47 1 0 47 48 1 0 47 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 53 2 0 52 54 1 0 1 55 1 0 1 56 1 0 1 57 1 0 2 58 1 0 2 59 1 0 3 60 1 0 3 61 1 0 4 62 1 0 4 63 1 0 5 64 1 0 5 65 1 0 6 66 1 0 7 67 1 0 8 68 1 0 8 69 1 0 9 70 1 0 10 71 1 0 11 72 1 0 12 73 1 0 13 74 1 0 14 75 1 0 15 76 1 6 17 77 1 0 17 78 1 0 18 79 1 1 19 80 1 0 19 81 1 0 23 82 1 0 23 83 1 0 24 84 1 6 25 85 1 0 25 86 1 0 26 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 39107 1 0 40108 1 0 40109 1 0 41110 1 0 41111 1 0 42112 1 0 42113 1 0 43114 1 0 43115 1 0 44116 1 0 44117 1 0 45118 1 0 45119 1 0 46120 1 0 46121 1 0 46122 1 0 47123 1 6 48124 1 0 49125 1 0 49126 1 0 50127 1 0 50128 1 0 51129 1 0 51130 1 0 54131 1 0 M END