HMDB0061534 RDKit 3D PE(MonoMe(13,5)/DiMe(11,3)) 144145 0 0 0 0 0 0 0 0999 V2000 16.5875 -1.2955 1.3558 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4711 -2.1141 0.7568 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2387 -1.5785 -0.6475 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1370 -2.3029 -1.3447 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8132 -2.2130 -0.6762 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2361 -0.8750 -0.5756 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6717 0.2953 -1.1526 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7730 1.2708 -0.7364 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8410 2.7231 -1.1177 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8542 0.6452 0.0595 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6965 1.2440 0.7451 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5514 1.5243 -0.2183 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0749 0.2973 -0.9063 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5919 -0.8234 -0.1088 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4488 -0.7635 0.7965 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0987 -0.4740 0.3024 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8358 0.8977 -0.2948 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0184 1.9779 0.6862 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9328 3.3581 0.2445 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7924 4.0303 -0.3478 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1712 3.8381 -1.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5220 2.6294 -2.1288 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3947 2.1447 -1.2906 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1521 2.7270 -0.2171 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6078 1.0699 -1.6591 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4252 0.6432 -0.8311 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0789 0.1412 0.5180 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9593 -1.0892 0.3063 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2531 -2.0478 -0.4168 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2446 -3.3901 -0.6596 P 0 0 0 0 0 5 0 0 0 0 0 0 2.5883 -3.0107 -1.2474 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5480 -4.2302 0.7796 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5156 -4.4524 -1.7853 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8357 -4.1243 -1.9282 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5396 -5.0085 -2.9036 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5083 -6.3916 -2.5344 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0690 -0.2501 1.2372 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3727 0.3463 2.4349 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6779 1.2637 2.9562 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5664 -0.1022 3.1531 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7989 0.5654 2.6287 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9739 0.2277 1.1677 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2107 0.8311 0.5513 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4545 0.3425 1.2668 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6628 0.9643 0.5753 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8761 0.4905 1.2897 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1480 1.0380 0.7011 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3039 0.5995 -0.7067 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5290 1.0701 -1.4238 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8143 0.6756 -0.7982 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5405 -0.3605 -1.1477 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.6382 -0.4680 -0.4086 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.6166 -1.5600 -0.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.7981 -1.2324 -1.4455 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.6390 -0.1297 -0.8648 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.6547 0.5578 0.4962 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.6661 0.8386 1.5395 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4920 1.2755 0.2361 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0899 2.4966 0.9584 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1545 -0.6257 0.1359 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1781 -0.3772 1.8548 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2781 -0.9029 0.5717 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1954 -1.9066 2.0523 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7272 -3.1951 0.7003 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5680 -1.9581 1.3805 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1637 -0.5024 -0.5616 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1776 -1.7825 -1.2400 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0335 -1.8703 -2.3612 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4439 -3.3801 -1.4069 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9434 -2.6545 0.3577 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0648 -2.8630 -1.1814 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4957 0.4922 -1.7972 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1328 3.3138 -0.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8411 3.1346 -0.9397 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5890 2.8393 -2.1934 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3357 0.6069 1.5879 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0287 2.1944 1.2128 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8256 2.1980 0.2023 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0561 2.1402 -1.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0156 -0.0980 -1.4527 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4489 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1 0 19 92 1 0 19 93 1 0 20 94 1 0 20 95 1 0 21 96 1 0 21 97 1 0 22 98 1 0 22 99 1 0 26100 1 0 26101 1 0 27102 1 1 28103 1 0 28104 1 0 32105 1 0 34106 1 0 34107 1 0 35108 1 0 35109 1 0 36110 1 0 36111 1 0 40112 1 0 40113 1 0 41114 1 0 41115 1 0 42116 1 0 42117 1 0 43118 1 0 43119 1 0 44120 1 0 44121 1 0 45122 1 0 45123 1 0 46124 1 0 46125 1 0 47126 1 0 47127 1 0 48128 1 0 48129 1 0 49130 1 0 49131 1 0 53132 1 0 53133 1 0 54134 1 0 54135 1 0 55136 1 0 55137 1 0 55138 1 0 57139 1 0 57140 1 0 57141 1 0 59142 1 0 59143 1 0 59144 1 0 M END