HMDB0113757 RDKit 3D PE-NMe(11D3/11D5) 144145 0 0 0 0 0 0 0 0999 V2000 16.3903 0.3481 -0.5619 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3729 1.2978 0.5832 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9253 0.7724 1.9011 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5549 0.2566 2.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1600 -0.9273 1.1961 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7265 -1.2515 1.5903 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6552 -1.0139 0.9018 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5867 -1.4148 1.5219 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1297 -1.3558 1.1315 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6650 -2.7168 0.7667 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2270 -2.7843 0.4515 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6193 -2.1090 -0.6841 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6652 -0.6592 -0.8960 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1699 0.2209 0.1949 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7594 -0.0596 0.6497 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4666 0.9891 1.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1345 0.7802 2.3475 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0043 0.7841 1.3983 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7927 2.0205 0.6176 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5619 3.0022 0.6356 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6729 2.1021 -0.1819 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2347 3.1004 -0.9947 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1559 3.6004 -0.6638 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0780 2.5597 -0.7289 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1356 1.5200 0.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2957 1.5220 1.1300 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0780 0.3756 0.1032 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3912 0.8739 -0.5207 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2854 -0.3397 -0.5202 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6282 0.0027 -1.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2711 1.0852 -0.3055 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6564 1.3894 -0.8519 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5260 0.1481 -0.7316 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6143 -0.2794 0.7207 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2139 0.7478 1.6242 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6722 1.0747 1.2589 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4311 -0.2228 1.3902 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8544 -1.0300 0.4604 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.4732 -2.0604 0.9739 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1105 -3.2220 0.2923 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.6312 -3.0659 0.2936 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.0061 -1.7979 -0.4495 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4619 -1.9282 2.3681 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0381 -2.8411 3.3891 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7907 -0.7460 2.6181 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5183 -0.1693 3.9704 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1275 2.5589 -2.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3404 2.0976 -2.9057 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1282 1.5437 -4.4793 P 0 0 0 0 0 5 0 0 0 0 0 0 1.9150 0.2896 -4.7326 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5913 2.6844 -5.6447 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5425 1.2332 -4.7076 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7405 1.1540 -6.0929 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1929 0.8801 -6.3684 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9900 1.9701 -5.8133 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6990 3.1534 -6.5962 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0150 -1.9688 2.7346 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0888 -2.5529 3.7497 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3861 -1.8624 2.7745 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2200 -2.3406 3.9021 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3236 0.4896 -1.1960 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5602 0.5170 -1.2873 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4493 -0.6803 -0.2168 H 0 0 0 0 0 0 0 0 0 0 0 0 17.4336 1.6899 0.6795 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7887 2.2127 0.2732 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1373 1.6059 2.6467 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6688 -0.0236 2.2094 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3662 0.0425 3.1324 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8200 1.1163 1.8481 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8073 -1.7700 1.4323 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1637 -0.6340 0.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0708 -0.6885 0.2623 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5498 -1.0119 2.0158 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8824 -3.4749 1.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2329 -3.1102 -0.1317 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6271 -2.5982 1.4239 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0015 -3.9068 0.3205 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5273 -2.4214 -0.7971 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0704 -2.5776 -1.6260 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9240 -0.4756 -1.7817 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5890 -0.2270 -1.3290 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1239 1.2662 -0.2513 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8153 0.3263 1.0696 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6222 -1.0580 1.0672 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0705 0.1355 -0.1832 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5546 2.0182 1.2706 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2449 0.9629 2.5171 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1591 -0.2265 2.8660 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9410 1.5266 3.1733 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0781 0.4870 1.9527 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2108 -0.0372 0.6401 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9459 3.9700 -0.9912 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1100 4.0730 0.3444 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4210 4.3519 -1.4414 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6729 -0.3442 -0.6123 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2586 -0.0467 1.1097 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2247 1.2678 -1.5218 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8129 1.6735 0.1161 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7924 -1.1944 -1.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4478 -0.7062 0.5264 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4853 0.4048 -2.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2456 -0.9105 -1.2479 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2771 0.8940 0.7799 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6938 2.0331 -0.4553 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5421 1.6427 -1.9210 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1202 2.2413 -0.3429 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5397 0.4185 -1.0734 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1745 -0.6952 -1.3274 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6573 -0.6024 1.1312 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2831 -1.1782 0.7226 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2202 0.3170 2.6520 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6013 1.6785 1.6667 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6848 1.3893 0.2115 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0544 1.8457 1.9329 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8668 -4.1762 0.8095 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7648 -3.2500 -0.7513 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.0058 -2.9538 1.3364 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.0709 -3.9480 -0.1915 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.1823 -1.0479 -0.3202 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.9083 -1.3731 0.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.1493 -1.9769 -1.5296 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9340 -3.8908 3.0734 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.0646 -2.5433 3.6797 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4327 -2.7451 4.3397 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3774 -0.4266 4.6469 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6296 -0.6011 4.4329 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5208 0.9407 3.8936 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6392 1.7786 -2.4597 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2619 3.4001 -3.0598 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9388 3.4903 -5.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4346 2.1241 -6.5478 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0806 0.3842 -6.5580 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3540 0.8053 -7.4780 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5183 -0.0839 -5.9381 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0137 1.7627 -5.9269 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2192 2.8840 -7.5737 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6455 3.6706 -6.8294 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9796 3.8016 -6.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4658 -2.2630 4.7489 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0721 -2.1280 3.6714 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1103 -3.6708 3.7114 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9267 -3.3778 4.1686 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0021 -1.7115 4.8047 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2921 -2.2920 3.6957 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 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 39 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 55 56 1 0 8 57 2 0 57 58 1 0 57 59 1 0 59 60 1 0 59 6 2 0 45 37 2 0 1 61 1 0 1 62 1 0 1 63 1 0 2 64 1 0 2 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 9 72 1 0 9 73 1 0 10 74 1 0 10 75 1 0 11 76 1 0 11 77 1 0 12 78 1 0 12 79 1 0 13 80 1 0 13 81 1 0 14 82 1 0 14 83 1 0 15 84 1 0 15 85 1 0 16 86 1 0 16 87 1 0 17 88 1 0 17 89 1 0 18 90 1 0 18 91 1 0 22 92 1 6 23 93 1 0 23 94 1 0 27 95 1 0 27 96 1 0 28 97 1 0 28 98 1 0 29 99 1 0 29100 1 0 30101 1 0 30102 1 0 31103 1 0 31104 1 0 32105 1 0 32106 1 0 33107 1 0 33108 1 0 34109 1 0 34110 1 0 35111 1 0 35112 1 0 36113 1 0 36114 1 0 40115 1 0 40116 1 0 41117 1 0 41118 1 0 42119 1 0 42120 1 0 42121 1 0 44122 1 0 44123 1 0 44124 1 0 46125 1 0 46126 1 0 46127 1 0 47128 1 0 47129 1 0 51130 1 0 53131 1 0 53132 1 0 54133 1 0 54134 1 0 55135 1 0 56136 1 0 56137 1 0 56138 1 0 58139 1 0 58140 1 0 58141 1 0 60142 1 0 60143 1 0 60144 1 0 M END