HMDB0264755 RDKit 3D PA(LTE4/20:1(11Z)) 140139 0 0 0 0 0 0 0 0999 V2000 -16.4062 -2.3717 -0.8823 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.2169 -1.1579 -1.0794 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.8776 -0.4889 0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.0112 0.0929 1.0902 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.1659 -0.8730 1.8336 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.3562 -0.1873 2.9001 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0404 -0.1910 2.9277 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2410 -0.8851 1.8841 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3932 -1.9536 2.4591 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1059 -1.9758 2.3555 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3260 -0.9834 1.6774 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0047 -1.0601 1.6081 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2341 -0.0153 0.9002 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9246 -0.0360 0.8024 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1314 0.9937 0.1044 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3565 0.3022 -1.3433 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.0475 -0.8937 -0.9899 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8880 -0.2451 -0.2728 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3384 0.8424 -1.0945 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7974 -1.2421 -0.1594 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0270 -2.3421 0.3775 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5388 -0.9982 -0.6223 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5787 -1.8361 -0.5869 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7168 -1.0245 -1.2012 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2698 -0.3678 -2.4904 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1295 -1.2872 -3.5155 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6211 -0.4749 -4.9060 P 0 0 0 0 0 5 0 0 0 0 0 0 -0.7770 -0.9884 -5.2541 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5092 1.1887 -4.6775 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6727 -0.7545 -6.2169 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9280 -1.6863 -1.2811 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0597 -1.3618 -0.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9362 -0.4188 0.2654 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2609 -2.1549 -0.7584 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4014 -1.8495 0.2062 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0441 -2.1740 1.6107 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0219 -1.9723 2.6752 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4550 -0.6353 3.0766 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0661 0.3003 2.0745 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5342 1.5571 2.7949 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1114 2.6173 1.9803 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3332 2.3942 1.1749 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3303 1.4080 0.1306 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1305 0.3789 0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1698 0.0906 1.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5765 0.1357 0.3629 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5213 -0.1893 1.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9635 -0.1551 1.2427 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5509 -1.0517 0.2429 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1746 -0.9128 -1.1831 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4411 0.4721 -1.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9067 0.8226 -1.6314 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0199 2.1311 -0.3199 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.6561 2.7561 0.7489 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2283 3.1515 -1.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0280 4.3223 -1.5906 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1592 3.8732 -2.4698 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9513 5.0340 -2.9510 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5980 6.1815 -2.6033 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0470 4.8668 -3.7579 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.6753 -3.0441 -0.0676 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.2932 -2.2130 -0.8876 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.5146 -3.0580 -1.8122 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.5438 -0.4290 -1.6563 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.9907 -1.4002 -1.8722 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.6406 -1.1707 0.5480 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.4781 0.3968 -0.3763 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.3861 0.8844 0.5728 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.5983 0.7243 1.8287 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.9006 -1.5069 2.4415 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.6050 -1.5673 1.2618 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.8753 0.3478 3.7025 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5339 0.3254 3.7321 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7793 -1.2325 1.0122 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5378 -0.0945 1.4799 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9109 -2.7698 3.0037 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5740 -2.8182 2.8218 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7583 -0.1374 1.1927 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4933 -1.8640 2.0542 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7733 0.7989 0.4397 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4408 -0.8896 1.2861 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3789 1.3416 0.8703 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4710 -1.7418 -0.4317 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6702 -1.2790 -1.9572 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1570 0.1838 0.6934 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3984 1.0752 -0.7065 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3127 0.5374 -2.0829 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8206 -2.0550 0.4723 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4415 -2.7942 -1.1042 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8552 -0.1789 -0.4571 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3220 0.1730 -2.2693 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0017 0.3963 -2.8140 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0709 1.4449 -3.9331 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9314 -1.7091 -6.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6034 -1.9712 -1.8123 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0741 -3.2592 -0.7117 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7256 -0.8401 -0.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2882 -2.5036 -0.0966 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0871 -1.6055 1.8409 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7440 -3.2803 1.6577 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7203 -2.5186 3.6349 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9842 -2.5223 2.3159 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1933 -0.7641 3.9554 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5968 -0.0932 3.6250 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9208 -0.1809 1.6133 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2656 0.6423 1.3745 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1844 1.2825 3.6716 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5996 1.9616 3.2836 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2634 3.5142 2.6808 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2664 3.0384 1.3172 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1790 2.2789 1.9268 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5966 3.4419 0.7555 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5826 1.5130 -0.6790 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0381 -0.3306 -0.8373 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1720 0.6309 1.9442 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0323 -0.9991 1.2978 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5255 -0.6482 -0.4078 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7477 1.1044 -0.1124 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2275 0.5357 2.3150 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1783 -1.1759 1.9223 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4596 -0.4458 2.2432 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3437 0.9160 1.1297 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2404 -2.1113 0.5363 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6832 -1.0577 0.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2529 -1.3699 -1.5068 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9737 -1.5560 -1.7447 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8952 1.2532 -1.1535 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0669 0.5511 -2.7720 H 0 0 0 0 0 0 0 0 0 0 0 0 18.1950 0.7084 -0.5592 H 0 0 0 0 0 0 0 0 0 0 0 0 18.0676 1.9212 -1.8348 H 0 0 0 0 0 0 0 0 0 0 0 0 18.5254 0.2261 -2.3180 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7985 1.7491 -1.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1005 2.7349 1.5540 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7901 2.6520 -2.0176 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3711 3.5168 -0.4984 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3340 4.9986 -2.1552 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3910 4.9343 -0.7318 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8279 3.1934 -1.8641 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7979 3.2647 -3.3214 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2210 4.0558 -4.3271 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 26 27 1 0 27 28 2 0 27 29 1 0 27 30 1 0 24 31 1 0 31 32 1 0 32 33 2 0 32 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 2 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 15 53 1 0 53 54 1 0 53 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 58 59 2 0 58 60 1 0 1 61 1 0 1 62 1 0 1 63 1 0 2 64 1 0 2 65 1 0 3 66 1 0 3 67 1 0 4 68 1 0 4 69 1 0 5 70 1 0 5 71 1 0 6 72 1 0 7 73 1 0 8 74 1 0 8 75 1 0 9 76 1 0 10 77 1 0 11 78 1 0 12 79 1 0 13 80 1 0 14 81 1 0 15 82 1 1 17 83 1 0 17 84 1 0 18 85 1 1 19 86 1 0 19 87 1 0 23 88 1 0 23 89 1 0 24 90 1 1 25 91 1 0 25 92 1 0 29 93 1 0 30 94 1 0 34 95 1 0 34 96 1 0 35 97 1 0 35 98 1 0 36 99 1 0 36100 1 0 37101 1 0 37102 1 0 38103 1 0 38104 1 0 39105 1 0 39106 1 0 40107 1 0 40108 1 0 41109 1 0 41110 1 0 42111 1 0 42112 1 0 43113 1 0 44114 1 0 45115 1 0 45116 1 0 46117 1 0 46118 1 0 47119 1 0 47120 1 0 48121 1 0 48122 1 0 49123 1 0 49124 1 0 50125 1 0 50126 1 0 51127 1 0 51128 1 0 52129 1 0 52130 1 0 52131 1 0 53132 1 6 54133 1 0 55134 1 0 55135 1 0 56136 1 0 56137 1 0 57138 1 0 57139 1 0 60140 1 0 M END