HMDB0095137 RDKit 3D TG(i-12:0/13:0/i-17:0) 137136 0 0 0 0 0 0 0 0999 V2000 -8.2947 0.0779 6.2753 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1082 -0.6856 4.9980 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7948 -1.4419 4.9880 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6949 -2.2006 3.6654 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4091 -2.9863 3.5837 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4314 -3.7224 2.2541 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2315 -4.5667 2.0431 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9149 -3.8782 1.9898 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8537 -2.9104 0.8412 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5054 -2.2239 0.7289 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5441 -1.3145 -0.4803 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2918 -0.5908 -0.7542 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1760 0.3466 0.3041 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7488 -0.0593 1.3456 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0099 1.7074 0.1590 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4343 2.6059 1.1404 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9308 3.2167 1.6594 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5327 3.6328 0.4527 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7559 4.2509 0.3445 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4317 4.5218 1.3514 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2201 4.5684 -1.0807 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9050 3.3675 -1.9235 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3171 3.4932 -3.3487 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9325 2.1984 -4.0851 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3449 2.2485 -5.5075 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9944 0.9575 -6.2446 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5285 0.7407 -6.2539 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1286 -0.5626 -6.9222 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3736 -0.6362 -6.8893 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9425 -1.8868 -7.4476 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5807 -2.1625 -8.8991 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2478 -3.4476 -9.2594 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0891 -3.9776 -10.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2612 -4.3466 -11.1089 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2888 -3.2794 -11.1876 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0750 -4.9397 -12.5172 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1768 3.7960 0.6361 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6436 4.5427 1.7496 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6296 3.9948 2.6207 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0064 2.8580 2.2774 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0956 4.7536 3.7775 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2580 4.2644 4.5518 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5853 4.1991 3.9617 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9696 3.3589 2.8404 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9375 1.8842 2.9562 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8854 1.3763 4.0607 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8386 -0.1253 4.1281 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7093 -0.7304 5.1799 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6355 -2.2427 5.1825 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2263 -2.7283 5.4283 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1568 -2.8478 3.9016 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5275 1.1358 6.1185 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4020 -0.0090 6.9312 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1476 -0.3353 6.8914 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9655 -1.3830 4.8841 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1335 0.0233 4.1229 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8041 -2.1825 5.8119 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9478 -0.7602 5.1394 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7755 -1.4416 2.8643 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5913 -2.8451 3.6069 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5506 -2.2750 3.6275 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4037 -3.7362 4.3936 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3300 -4.3647 2.2675 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6073 -2.9755 1.4513 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3823 -5.1134 1.0728 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1935 -5.3151 2.8761 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7705 -3.3718 2.9726 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0812 -4.5894 1.8558 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6583 -2.1197 0.9567 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1048 -3.4525 -0.0878 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7646 -3.0232 0.5169 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2147 -1.7142 1.6482 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7259 -2.0012 -1.3568 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4403 -0.6523 -0.4643 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4332 0.0037 -1.6903 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5342 -1.3292 -0.8801 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9237 2.1207 1.9664 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7335 4.0989 2.2695 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4070 2.3637 2.1496 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7527 5.5054 -1.4327 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3050 4.7586 -0.9776 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8109 3.1144 -1.8763 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3990 2.4809 -1.4260 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8109 4.3579 -3.7923 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4102 3.5999 -3.3849 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4968 1.4050 -3.5120 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8699 2.0072 -3.9309 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4668 2.3946 -5.5191 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9243 3.1259 -6.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3583 1.0704 -7.2993 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5711 0.1016 -5.8327 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0601 1.5457 -6.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0785 0.8413 -5.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5220 -0.5661 -7.9377 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5196 -1.4411 -6.3736 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7459 -0.5395 -5.8455 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7887 0.2544 -7.4166 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0636 -1.7523 -7.4551 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7724 -2.7748 -6.8324 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4861 -2.0877 -9.0715 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0807 -1.3573 -9.5094 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0144 -4.2587 -8.5141 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3614 -3.2746 -9.0774 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5330 -3.2667 -11.3657 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7190 -4.9182 -10.7355 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6658 -5.2485 -10.5228 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8034 -2.3016 -11.3561 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8992 -3.4734 -12.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0085 -3.3013 -10.3382 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9533 -5.2481 -12.7035 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3416 -4.1372 -13.2404 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8284 -5.7425 -12.6968 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5292 4.4967 0.0561 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0331 3.5121 -0.0209 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1831 4.8701 4.4650 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2437 5.8535 3.4751 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0014 3.3115 5.1185 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3483 4.9945 5.4380 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8574 5.2789 3.6601 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3093 4.0045 4.8346 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0850 3.6024 2.6450 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5241 3.7268 1.8668 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3524 1.4672 1.9956 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9945 1.3901 3.1378 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9376 1.6509 3.8043 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6333 1.8396 5.0386 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1002 -0.6013 3.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7708 -0.4374 4.3452 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7739 -0.4478 5.0235 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3701 -0.3944 6.1943 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2569 -2.6101 6.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8168 -2.3738 6.4004 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2842 -3.8349 5.4923 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5399 -2.4594 4.5793 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1729 -2.5016 3.6249 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2252 -3.9522 4.0339 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4299 -2.6908 3.0654 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 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 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 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 34 36 1 0 16 37 1 0 37 38 1 0 38 39 1 0 39 40 2 0 39 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 49 51 1 0 1 52 1 0 1 53 1 0 1 54 1 0 2 55 1 0 2 56 1 0 3 57 1 0 3 58 1 0 4 59 1 0 4 60 1 0 5 61 1 0 5 62 1 0 6 63 1 0 6 64 1 0 7 65 1 0 7 66 1 0 8 67 1 0 8 68 1 0 9 69 1 0 9 70 1 0 10 71 1 0 10 72 1 0 11 73 1 0 11 74 1 0 12 75 1 0 12 76 1 0 16 77 1 1 17 78 1 0 17 79 1 0 21 80 1 0 21 81 1 0 22 82 1 0 22 83 1 0 23 84 1 0 23 85 1 0 24 86 1 0 24 87 1 0 25 88 1 0 25 89 1 0 26 90 1 0 26 91 1 0 27 92 1 0 27 93 1 0 28 94 1 0 28 95 1 0 29 96 1 0 29 97 1 0 30 98 1 0 30 99 1 0 31100 1 0 31101 1 0 32102 1 0 32103 1 0 33104 1 0 33105 1 0 34106 1 0 35107 1 0 35108 1 0 35109 1 0 36110 1 0 36111 1 0 36112 1 0 37113 1 0 37114 1 0 41115 1 0 41116 1 0 42117 1 0 42118 1 0 43119 1 0 43120 1 0 44121 1 0 44122 1 0 45123 1 0 45124 1 0 46125 1 0 46126 1 0 47127 1 0 47128 1 0 48129 1 0 48130 1 0 49131 1 0 50132 1 0 50133 1 0 50134 1 0 51135 1 0 51136 1 0 51137 1 0 M END