HMDB0286034 RDKit 3D PC(LTE4/16:1(9Z)) 145144 0 0 0 0 0 0 0 0999 V2000 -4.4873 5.4668 -6.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0256 5.1880 -6.4791 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4008 6.3657 -5.8062 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9628 6.1777 -5.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7713 5.0246 -4.4557 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5048 5.2376 -3.2042 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8941 5.2951 -2.0536 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5597 5.1610 -1.8382 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0312 6.4161 -1.2018 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5982 6.4024 -0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8263 5.2275 0.7346 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4305 5.2558 1.9266 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6550 4.0466 2.7104 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2709 4.1060 3.8842 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5363 2.9493 4.7367 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8342 1.8415 4.1065 S 0 0 0 0 0 0 0 0 0 0 0 0 4.3143 1.0238 2.5511 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1127 0.1508 2.7994 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3427 -0.8872 3.7481 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5188 -0.2772 1.5205 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5301 0.4912 0.5261 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9205 -1.5036 1.3176 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3421 -1.9166 0.1059 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2165 -2.0530 -1.0648 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2758 -2.4575 -2.2447 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2327 -1.5187 -2.1941 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8326 -1.9044 -3.4615 P 0 0 0 0 0 5 0 0 0 0 0 0 -2.2676 -1.8208 -2.9742 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5694 -3.4538 -4.0585 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.5383 -0.7715 -4.6804 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7145 -0.3939 -5.3251 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4285 0.6106 -6.3931 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5423 0.1736 -7.4241 N 0 0 0 0 0 4 0 0 0 0 0 0 0.8411 0.4437 -7.0324 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6354 -1.2311 -7.7156 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7757 0.9175 -8.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2313 -2.9315 -1.0748 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5097 -2.8059 -1.4662 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8685 -1.7059 -1.9069 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4874 -3.9240 -1.3912 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2043 -4.9299 -2.5099 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7809 -5.4367 -2.3708 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5401 -6.1071 -1.0645 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0885 -6.5050 -0.8998 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9890 -7.1746 0.4573 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5294 -7.5161 0.7541 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3759 -8.1761 2.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2961 -7.6922 3.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0043 -6.4082 3.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4927 -6.5557 3.3247 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1530 -5.1848 3.3306 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6255 -5.2272 3.5795 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1490 -3.8049 3.5548 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6372 -3.7784 3.7975 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8167 3.3399 6.1514 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9049 4.2097 6.2718 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6602 3.8779 6.9205 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0276 5.1126 6.3659 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9009 5.4911 7.3357 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4705 5.7470 8.6775 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9798 6.8696 8.9130 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4438 4.7591 9.6717 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1143 5.3711 -5.9025 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5760 6.4400 -7.3169 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8186 4.6532 -7.5156 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0559 4.2947 -5.8239 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5334 4.9314 -7.4346 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9770 6.6136 -4.8821 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4763 7.2435 -6.4926 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4838 7.0856 -5.0642 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4096 5.8739 -6.3649 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2684 4.7452 -4.3986 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2812 4.1456 -4.9647 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6119 5.3582 -3.2024 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4928 5.4570 -1.1465 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7226 4.2495 -1.2618 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1548 5.1096 -2.7970 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8664 7.3463 -1.7763 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9267 7.3687 0.3745 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5292 4.2534 0.4139 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7555 6.1916 2.3104 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3221 3.0747 2.3696 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5950 5.1077 4.1907 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6048 2.3001 4.7562 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1860 0.3974 2.2564 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1598 1.7427 1.7383 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3828 0.8627 3.3374 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4489 -1.2774 4.0676 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8571 -0.4852 4.5525 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6416 -1.0534 -0.1508 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6126 -2.7492 0.2516 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5480 -1.0428 -1.3985 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8730 -2.3196 -3.1448 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8561 -3.4445 -2.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3384 0.0985 -4.5479 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3191 -1.2623 -5.6764 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3967 0.8960 -6.8443 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0180 1.5198 -5.8684 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4014 0.9752 -7.8291 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8688 1.0346 -6.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3965 -0.5112 -6.8419 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0015 -1.8279 -7.0152 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1828 -1.3831 -8.7348 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6690 -1.6074 -7.7751 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6102 0.2796 -9.5356 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0311 1.7588 -8.7375 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7809 1.3742 -8.6061 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5015 -3.5280 -1.5864 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4835 -4.3970 -0.4136 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8801 -5.7834 -2.3473 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3945 -4.4877 -3.4768 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6400 -6.2318 -3.1627 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1012 -4.6343 -2.6507 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8155 -5.5372 -0.1717 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1245 -7.0736 -1.0738 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8353 -7.2746 -1.6564 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3803 -5.6857 -1.0209 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5640 -8.1135 0.4756 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3665 -6.5322 1.2769 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0180 -6.5919 0.6916 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1703 -8.1826 -0.0916 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8575 -9.1539 2.1849 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3547 -8.2874 3.9997 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8741 -5.8346 2.1656 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6184 -5.7777 3.9258 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9899 -7.1464 2.5293 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7129 -7.0456 4.2917 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6531 -4.5848 4.1204 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9725 -4.7216 2.3410 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1468 -5.7571 2.7406 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8785 -5.6659 4.5528 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6413 -3.2521 4.3842 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9455 -3.3035 2.5776 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1588 -4.5503 3.2007 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8794 -3.9736 4.8610 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0709 -2.7890 3.5585 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1967 2.4058 6.7122 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7157 5.0051 6.7990 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9151 4.0097 8.0047 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8622 3.0863 6.9110 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7520 5.9307 6.2659 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5722 4.9452 5.3518 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4280 6.4038 6.9612 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1641 4.6858 7.4214 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9000 3.8973 9.5294 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 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 33 35 1 0 33 36 1 0 24 37 1 0 37 38 1 0 38 39 2 0 38 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 2 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 15 55 1 0 55 56 1 0 55 57 1 0 57 58 1 0 58 59 1 0 59 60 1 0 60 61 2 0 60 62 1 0 1 63 1 0 1 64 1 0 1 65 1 0 2 66 1 0 2 67 1 0 3 68 1 0 3 69 1 0 4 70 1 0 4 71 1 0 5 72 1 0 5 73 1 0 6 74 1 0 7 75 1 0 8 76 1 0 8 77 1 0 9 78 1 0 10 79 1 0 11 80 1 0 12 81 1 0 13 82 1 0 14 83 1 0 15 84 1 1 17 85 1 0 17 86 1 0 18 87 1 1 19 88 1 0 19 89 1 0 23 90 1 0 23 91 1 0 24 92 1 6 25 93 1 0 25 94 1 0 31 95 1 0 31 96 1 0 32 97 1 0 32 98 1 0 34 99 1 0 34100 1 0 34101 1 0 35102 1 0 35103 1 0 35104 1 0 36105 1 0 36106 1 0 36107 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 47122 1 0 48123 1 0 49124 1 0 49125 1 0 50126 1 0 50127 1 0 51128 1 0 51129 1 0 52130 1 0 52131 1 0 53132 1 0 53133 1 0 54134 1 0 54135 1 0 54136 1 0 55137 1 1 56138 1 0 57139 1 0 57140 1 0 58141 1 0 58142 1 0 59143 1 0 59144 1 0 62145 1 0 M CHG 2 29 -1 33 1 M END