HMDB0064838 RDKit 3D TG(i-21:0/i-13:0/i-17:0) 164163 0 0 0 0 0 0 0 0999 V2000 -1.5793 -9.3181 0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6022 -8.7762 1.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3450 -7.7830 0.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2057 -8.2542 2.2673 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1771 -7.1258 2.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7658 -6.6107 3.3022 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7524 -5.5054 3.0902 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1272 -4.3141 2.4071 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1283 -3.1981 2.1674 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2705 -3.6737 1.2926 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7759 -4.1647 -0.0442 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0853 -3.1477 -0.8726 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9652 -1.9248 -1.2341 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1415 -2.3589 -2.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1993 -1.4538 -2.4449 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1091 -0.3276 -3.3444 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4305 0.9369 -3.1638 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9699 1.0718 -2.9801 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1532 0.4723 -4.1028 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6827 0.6697 -3.8883 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9190 -0.0078 -4.9941 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4873 -0.7531 -5.8336 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5623 0.1562 -5.1365 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2653 -0.4388 -6.1096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6666 0.1996 -5.8215 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6278 -0.4868 -6.7095 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8111 -1.8232 -6.2480 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3989 -2.0099 -5.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7612 -0.9966 -4.3638 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6538 -3.3252 -4.3684 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2073 -3.0523 -2.9486 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5016 -4.3062 -2.1995 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0003 -4.1565 -0.8163 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1337 -3.6297 0.2453 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4970 -2.3033 0.1166 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7065 -1.9078 1.3599 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4998 -1.7900 2.6005 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6125 -0.7336 2.5092 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0524 0.5995 2.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9531 1.7568 2.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7239 2.2996 3.1794 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7126 1.4902 3.9012 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4232 2.3239 4.9911 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4854 2.8563 6.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3955 1.3809 5.6615 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4420 1.5717 -6.0887 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4892 2.4776 -5.0342 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7292 1.9855 -3.8914 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2813 3.9142 -5.1806 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1847 4.6037 -3.8473 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0216 4.1473 -3.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0958 4.8230 -1.6851 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2430 6.3037 -1.7865 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3664 6.9751 -0.4382 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5831 6.4875 0.3355 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6342 7.2278 1.6785 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8331 6.7372 2.4352 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9851 7.4106 3.7745 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8334 7.2209 4.7013 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3504 8.8791 3.5901 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4156 -8.6511 -0.2384 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9538 -10.3343 0.2958 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9993 -9.5052 -0.9409 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0490 -9.6500 1.3018 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9849 -7.2866 1.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0458 -8.3827 -0.2837 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1572 -7.0302 -0.2620 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7161 -9.0993 2.7660 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3769 -7.8990 2.9069 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9587 -7.4557 1.3205 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5795 -6.3171 1.5287 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3112 -7.4550 3.7715 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9557 -6.2752 3.9753 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0578 -5.1476 4.1125 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6678 -5.8809 2.5844 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5534 -4.5502 1.5112 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3919 -3.8900 3.1527 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5547 -2.9332 3.1553 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6174 -2.3067 1.7711 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9078 -2.7742 1.0834 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8392 -4.4706 1.7812 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0837 -5.0564 0.1232 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6191 -4.6067 -0.5907 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8116 -3.6051 -1.8382 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1452 -2.7641 -0.4251 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1506 -1.2937 -0.3679 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2779 -1.3890 -1.9712 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6307 -3.2751 -1.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7165 -2.8720 -2.9566 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7443 -1.0252 -1.4951 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0659 -2.1240 -2.8626 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6951 -0.7717 -4.3438 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1910 -0.0837 -3.7647 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9466 1.4718 -2.2742 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7547 1.6439 -4.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6359 0.8335 -1.9754 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7727 2.2122 -3.1272 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4291 -0.5904 -4.1982 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4195 0.9422 -5.0875 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3367 0.3305 -2.8973 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4325 1.7569 -3.9453 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0369 -0.2418 -7.1523 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3477 -1.5376 -5.9916 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9031 0.0297 -4.7644 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1880 -0.5093 -7.7347 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6426 -0.0277 -6.7200 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3758 -3.8963 -4.9693 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7012 -3.8387 -4.2708 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2396 -2.5802 -3.1719 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6574 -2.2624 -2.4794 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3449 -4.8113 -2.7806 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6431 -5.0417 -2.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9751 -3.5680 -0.8983 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4028 -5.1608 -0.4397 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3607 -4.4443 0.4614 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6900 -3.6070 1.2448 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6374 -2.4517 -0.6326 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1301 -1.5308 -0.2824 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9872 -2.7640 1.5185 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0839 -1.0492 1.1052 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8326 -1.4257 3.4037 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9011 -2.7512 2.9099 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3324 -1.0093 1.7106 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1429 -0.8213 3.4587 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3304 0.5486 1.3199 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3222 0.8624 3.0441 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3856 2.5880 1.5076 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6886 1.4506 1.2033 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0001 2.8220 3.8823 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2902 3.2132 2.7555 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5120 1.0989 3.2596 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3112 0.6316 4.4948 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0287 3.1054 4.4707 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6142 3.9788 6.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4255 2.6658 5.8567 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 2.5193 7.0347 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0718 0.8928 4.9259 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0400 1.9034 6.3807 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8533 0.5419 6.1684 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1284 4.4102 -5.7264 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3575 4.1602 -5.7461 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1148 4.3566 -3.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2038 5.7170 -3.9550 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9195 4.3012 -3.6198 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0557 3.0625 -2.8282 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0513 4.4462 -1.2194 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7103 4.5158 -1.0237 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0366 6.6303 -2.4683 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7126 6.6800 -2.2545 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4087 8.0782 -0.5355 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5693 6.7729 0.1353 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5083 6.7006 -0.2229 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5109 5.4065 0.4881 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6777 6.9675 2.1858 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7089 8.3113 1.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7346 7.0438 1.8291 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8398 5.6484 2.5281 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8907 6.9330 4.2522 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2385 7.2128 5.7552 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1071 8.0623 4.6951 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3714 6.2511 4.5235 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4620 9.5126 3.4655 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9890 9.1764 4.4389 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0051 8.9199 2.6747 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 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 2 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 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 43 45 1 0 25 46 1 0 46 47 1 0 47 48 2 0 47 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 58 59 1 0 58 60 1 0 1 61 1 0 1 62 1 0 1 63 1 0 2 64 1 0 3 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 6 73 1 0 7 74 1 0 7 75 1 0 8 76 1 0 8 77 1 0 9 78 1 0 9 79 1 0 10 80 1 0 10 81 1 0 11 82 1 0 11 83 1 0 12 84 1 0 12 85 1 0 13 86 1 0 13 87 1 0 14 88 1 0 14 89 1 0 15 90 1 0 15 91 1 0 16 92 1 0 16 93 1 0 17 94 1 0 17 95 1 0 18 96 1 0 18 97 1 0 19 98 1 0 19 99 1 0 20100 1 0 20101 1 0 24102 1 0 24103 1 0 25104 1 1 26105 1 0 26106 1 0 30107 1 0 30108 1 0 31109 1 0 31110 1 0 32111 1 0 32112 1 0 33113 1 0 33114 1 0 34115 1 0 34116 1 0 35117 1 0 35118 1 0 36119 1 0 36120 1 0 37121 1 0 37122 1 0 38123 1 0 38124 1 0 39125 1 0 39126 1 0 40127 1 0 40128 1 0 41129 1 0 41130 1 0 42131 1 0 42132 1 0 43133 1 0 44134 1 0 44135 1 0 44136 1 0 45137 1 0 45138 1 0 45139 1 0 49140 1 0 49141 1 0 50142 1 0 50143 1 0 51144 1 0 51145 1 0 52146 1 0 52147 1 0 53148 1 0 53149 1 0 54150 1 0 54151 1 0 55152 1 0 55153 1 0 56154 1 0 56155 1 0 57156 1 0 57157 1 0 58158 1 0 59159 1 0 59160 1 0 59161 1 0 60162 1 0 60163 1 0 60164 1 0 M END