HMDB0094512 RDKit 3D DG(22:0/i-22:0/0:0) 144143 0 0 0 0 0 0 0 0999 V2000 -4.3182 4.1074 2.5341 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9821 2.6258 2.5567 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8204 2.4327 3.5007 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3964 0.9985 3.5719 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2447 0.8001 4.5009 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7751 -0.6031 4.5912 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2935 -1.1832 3.2754 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8276 -0.4028 2.6883 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3992 -0.8903 1.4147 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5203 -1.0147 0.2415 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1794 0.2435 -0.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9949 -0.0575 -1.4677 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7500 1.1665 -1.8826 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5459 0.8640 -3.1725 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4240 -0.3186 -2.9607 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4534 -0.1436 -1.8568 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1601 -1.4737 -1.6548 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2171 -1.4840 -0.6232 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7429 -2.9316 -0.3991 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5723 -3.6989 0.1415 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8546 -5.1858 0.4066 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5628 -5.7490 0.9597 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4601 -5.8388 2.2067 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5403 -6.1399 0.1174 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3535 -6.6227 0.6694 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3158 -7.0438 -0.3341 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1865 -7.6355 0.4675 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4374 -6.6111 1.2173 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9051 -6.0467 -1.2313 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0768 -6.1487 -2.6033 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6613 -7.2545 -2.9309 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7332 -5.2779 -3.6747 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1538 -4.0783 -3.3804 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3182 -3.3806 -4.6947 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0777 -2.1501 -4.8351 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5207 -2.0203 -4.5696 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0747 -2.2224 -3.2242 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5792 -2.0108 -3.1599 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0266 -0.6494 -3.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4261 0.4393 -2.6764 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7515 0.2709 -1.2367 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1314 1.3504 -0.4239 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5434 2.7545 -0.7676 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7933 3.6481 0.1988 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0493 5.1112 0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2474 5.8388 1.0821 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3925 7.3206 1.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5660 7.9765 2.1488 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7196 9.4591 2.1147 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9146 10.1393 3.2087 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3731 9.6507 4.5825 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1701 11.6317 3.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3363 4.4513 3.5835 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4306 4.6107 2.0543 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2589 4.3074 2.0071 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7190 2.2242 1.5744 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8358 2.0375 2.9743 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1117 2.8591 4.4852 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9781 3.0657 3.0922 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0779 0.7004 2.5547 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2441 0.4092 3.9690 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4828 1.1741 5.5228 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4048 1.4764 4.1515 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0776 -0.6564 5.3027 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5595 -1.2634 5.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1064 -2.2069 3.5415 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0795 -1.3532 2.5385 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6292 -0.2281 3.4697 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4374 0.6417 2.5127 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2928 -0.2633 1.1168 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8960 -1.8889 1.6613 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2807 -1.7864 0.3478 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1306 -1.3566 -0.6186 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5812 1.0163 -0.4606 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8668 0.6813 0.5079 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7806 -0.7859 -1.1066 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4016 -0.5273 -2.2641 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0448 1.9746 -2.1650 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3889 1.5207 -1.0702 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1397 1.7753 -3.3732 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8051 0.7232 -3.9597 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8202 -1.2161 -2.7789 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0327 -0.4288 -3.9122 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0299 0.2193 -0.9201 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2183 0.5764 -2.2145 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6949 -1.6327 -2.6630 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4113 -2.2678 -1.6415 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8465 -1.0878 0.3279 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0998 -0.8709 -0.9483 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4775 -2.8099 0.4493 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2027 -3.3385 -1.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3944 -3.2816 1.1743 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6652 -3.6847 -0.4588 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2014 -5.7164 -0.4745 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6151 -5.2269 1.1927 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9497 -5.9911 1.4875 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6388 -7.5822 1.2041 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7672 -7.8734 -0.9162 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5042 -8.2515 -0.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6607 -8.2752 1.2463 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0828 -6.9854 1.8579 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2113 -5.8524 -4.4909 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6591 -4.8353 -4.1307 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1107 -4.3786 -2.9812 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -3.3614 -2.6949 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7311 -3.2468 -5.1745 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7507 -4.1231 -5.4679 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5206 -1.2566 -4.3569 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9648 -1.8251 -5.9481 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0219 -2.7713 -5.2865 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8605 -1.0391 -5.0315 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5797 -1.5216 -2.4836 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9184 -3.2294 -2.8188 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8875 -2.3243 -2.1413 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0400 -2.7355 -3.8716 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7185 -0.4427 -4.5883 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1296 -0.5283 -3.4942 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8826 1.3864 -3.0278 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3544 0.5066 -2.8445 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4450 -0.7514 -0.8526 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8611 0.3023 -1.0809 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0036 1.3442 -0.5108 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3108 1.2247 0.6643 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6251 2.8723 -0.5386 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3687 3.0408 -1.8160 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0586 3.3494 1.2353 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6867 3.4884 0.0581 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1383 5.3335 0.2016 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8023 5.4685 -0.9746 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5641 5.4630 2.0949 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1774 5.5445 0.9741 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1143 7.7754 0.0882 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4467 7.6164 1.2586 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 7.6324 3.1027 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5471 7.6054 2.2124 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7852 9.7806 2.2814 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4248 9.8727 1.1372 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8377 9.9686 3.1489 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4827 9.6442 4.5952 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9479 10.2800 5.3856 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0042 8.6053 4.7717 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4881 12.0228 4.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3041 12.2206 2.8466 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0228 11.8608 2.4724 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 1 0 7 8 1 0 8 9 1 0 9 10 1 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 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 26 29 1 0 29 30 1 0 30 31 2 0 30 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 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 50 52 1 0 1 53 1 0 1 54 1 0 1 55 1 0 2 56 1 0 2 57 1 0 3 58 1 0 3 59 1 0 4 60 1 0 4 61 1 0 5 62 1 0 5 63 1 0 6 64 1 0 6 65 1 0 7 66 1 0 7 67 1 0 8 68 1 0 8 69 1 0 9 70 1 0 9 71 1 0 10 72 1 0 10 73 1 0 11 74 1 0 11 75 1 0 12 76 1 0 12 77 1 0 13 78 1 0 13 79 1 0 14 80 1 0 14 81 1 0 15 82 1 0 15 83 1 0 16 84 1 0 16 85 1 0 17 86 1 0 17 87 1 0 18 88 1 0 18 89 1 0 19 90 1 0 19 91 1 0 20 92 1 0 20 93 1 0 21 94 1 0 21 95 1 0 25 96 1 0 25 97 1 0 26 98 1 6 27 99 1 0 27100 1 0 28101 1 0 32102 1 0 32103 1 0 33104 1 0 33105 1 0 34106 1 0 34107 1 0 35108 1 0 35109 1 0 36110 1 0 36111 1 0 37112 1 0 37113 1 0 38114 1 0 38115 1 0 39116 1 0 39117 1 0 40118 1 0 40119 1 0 41120 1 0 41121 1 0 42122 1 0 42123 1 0 43124 1 0 43125 1 0 44126 1 0 44127 1 0 45128 1 0 45129 1 0 46130 1 0 46131 1 0 47132 1 0 47133 1 0 48134 1 0 48135 1 0 49136 1 0 49137 1 0 50138 1 0 51139 1 0 51140 1 0 51141 1 0 52142 1 0 52143 1 0 52144 1 0 M END