HMDB0061596 RDKit 3D PS(DiMe(9,5)/MonoMe(9,5)) 135136 0 0 0 0 0 0 0 0999 V2000 15.1563 0.3561 2.8589 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1252 -0.7307 2.5666 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8955 -0.7268 1.3229 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3676 -0.8403 -0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5009 0.0306 -0.7651 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1410 0.3805 -0.3705 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7278 1.5446 0.2252 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3642 1.4713 0.4283 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5416 2.5425 1.0524 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9936 0.2563 -0.0547 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5525 -0.2477 -0.0331 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7829 0.4204 -1.1035 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3988 0.0648 -1.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3170 0.2276 -0.4256 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3104 -0.5441 0.8255 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0319 -0.2427 1.6620 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8492 -0.6323 0.8524 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5571 -0.3881 1.6547 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4662 -0.8220 0.7475 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7877 -1.2949 -0.3886 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1378 -0.7156 1.1251 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1712 -1.1667 0.1711 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6535 -2.2697 0.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4997 -2.0827 1.7587 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6592 -1.3564 1.8344 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0344 -0.7760 0.7957 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5037 -1.2118 3.0562 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8431 -0.6126 2.6078 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4838 -1.5963 1.6895 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8135 -1.1321 1.1062 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2854 -2.2514 0.2117 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5907 -1.9683 -0.4975 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4708 -0.7653 -1.3888 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6992 -0.4739 -2.1644 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9361 -0.2152 -1.4187 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3912 0.9764 -1.1220 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.5385 0.9000 -0.4335 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2885 2.0870 0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0819 2.5109 1.4341 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4956 1.6445 2.5591 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.9733 1.3989 2.6673 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.7282 2.7102 2.8687 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8517 -0.4090 -0.2712 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0158 -1.0585 0.3829 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8199 -1.1280 -0.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7647 -2.6138 -1.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5588 0.0216 -0.4199 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4180 0.8374 -1.0806 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3062 2.1787 -1.8038 P 0 0 0 0 0 5 0 0 0 0 0 0 -0.0099 3.3991 -0.9603 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9556 1.9387 -1.9049 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4310 2.3503 -3.3363 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1351 1.1794 -4.0403 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7716 1.2270 -5.4027 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2230 1.3553 -5.2199 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4592 -0.0396 -6.1317 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4238 -0.7683 -6.4805 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8448 -0.3622 -6.3929 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0369 -0.3405 -0.5040 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0534 0.4837 3.9821 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4539 1.3248 2.4338 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1554 0.0107 2.5337 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5698 -1.7379 2.6475 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8162 -0.7760 3.4862 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6618 -1.6019 1.4558 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6467 0.1742 1.3644 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3254 -0.9738 -0.6962 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9090 -1.9169 -0.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1041 1.0179 -0.9253 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4875 -0.3204 -1.8791 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3392 2.3844 0.4952 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5515 2.1472 1.4112 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0591 2.9545 1.9624 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3742 3.3211 0.2789 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4969 -1.3321 -0.0881 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1474 0.0788 0.9655 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7982 1.5570 -0.9326 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3624 0.2959 -2.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3522 -1.0318 -1.8092 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1046 0.6057 -2.3986 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3447 0.0568 -1.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1818 1.3431 -0.1713 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1975 -1.6542 0.6254 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1682 -0.4329 1.4851 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1135 -0.8439 2.5838 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0529 0.8541 1.8458 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7000 0.0646 -0.0359 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8867 -1.6785 0.5544 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4857 0.7053 1.7866 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5708 -0.9543 2.5842 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7584 -1.5630 -0.7324 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2180 -2.7676 -0.1928 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0317 -3.1338 0.9797 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7238 -2.1935 3.4992 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9822 -0.5029 3.7328 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4434 -0.3988 3.5084 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6217 0.3643 2.0925 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7078 -2.5083 2.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8867 -1.9387 0.8382 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6814 -0.2148 0.5343 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5367 -0.9211 1.9062 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5115 -2.5167 -0.5523 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4460 -3.1948 0.7961 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7959 -2.8412 -1.1428 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3927 -1.7605 0.2531 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6805 -1.0392 -2.1499 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0884 0.1271 -0.8327 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4524 0.4021 -2.8451 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8236 -1.3159 -2.8997 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3750 1.9518 -0.2243 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9946 2.9702 -0.6114 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9629 2.6764 1.5641 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5208 3.5450 1.5507 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8708 0.7514 2.6249 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2355 2.2331 3.5055 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.1188 0.8393 3.6325 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.4293 0.8006 1.8785 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.1340 3.4701 3.3911 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.6823 2.5536 3.4217 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.9230 3.1079 1.8314 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.9523 -0.5767 0.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0440 -2.1321 0.0752 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8836 -1.0040 1.4642 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7941 -2.9975 -1.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4144 -3.0070 -0.0431 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0604 -2.9342 -1.8072 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2883 -0.2397 -1.1967 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9631 0.7158 0.3409 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4599 2.7978 -2.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4510 0.2768 -3.5075 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9889 1.2121 -4.1703 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4782 2.1105 -5.9873 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5572 0.6765 -4.4945 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7340 1.2006 -6.0961 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3702 0.2092 -7.0599 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 8 10 2 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 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 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 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 37 43 2 0 43 44 1 0 43 45 1 0 45 46 1 0 22 47 1 0 47 48 1 0 48 49 1 0 49 50 2 0 49 51 1 0 49 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 54 56 1 0 56 57 2 0 56 58 1 0 10 59 1 0 59 6 1 0 45 35 2 0 1 60 1 0 1 61 1 0 1 62 1 0 2 63 1 0 2 64 1 0 3 65 1 0 3 66 1 0 4 67 1 0 4 68 1 0 5 69 1 0 5 70 1 0 7 71 1 0 9 72 1 0 9 73 1 0 9 74 1 0 11 75 1 0 11 76 1 0 12 77 1 0 12 78 1 0 13 79 1 0 13 80 1 0 14 81 1 0 14 82 1 0 15 83 1 0 15 84 1 0 16 85 1 0 16 86 1 0 17 87 1 0 17 88 1 0 18 89 1 0 18 90 1 0 22 91 1 0 23 92 1 0 23 93 1 0 27 94 1 0 27 95 1 0 28 96 1 0 28 97 1 0 29 98 1 0 29 99 1 0 30100 1 0 30101 1 0 31102 1 0 31103 1 0 32104 1 0 32105 1 0 33106 1 0 33107 1 0 34108 1 0 34109 1 0 38110 1 0 38111 1 0 39112 1 0 39113 1 0 40114 1 0 40115 1 0 41116 1 0 41117 1 0 42118 1 0 42119 1 0 42120 1 0 44121 1 0 44122 1 0 44123 1 0 46124 1 0 46125 1 0 46126 1 0 47127 1 0 47128 1 0 51129 1 0 53130 1 0 53131 1 0 54132 1 0 55133 1 0 55134 1 0 58135 1 0 M END