HMDB0284904 RDKit 3D PE(DiMe(13,5)/20:4(6E,8Z,11Z,14Z)+=O(5)) 143143 0 0 0 0 0 0 0 0999 V2000 -19.1821 2.6363 0.1656 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.6906 1.1886 0.2346 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.1650 1.1951 0.3678 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.6316 1.8853 -0.8455 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.1118 1.9620 -0.8363 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.4734 0.6578 -0.7944 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6792 0.2709 0.1792 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3385 1.0603 1.3138 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0431 1.5215 1.6763 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8962 1.4109 1.1159 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6954 0.6986 -0.1727 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0746 1.7176 -1.1021 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9083 1.5113 -1.5998 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1231 0.3435 -1.3269 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9125 0.1568 -1.8559 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1212 -1.0301 -1.5717 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5676 -1.9438 -0.8026 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7773 -1.2502 -2.1397 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4253 -0.1777 -3.1525 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0284 -0.4124 -3.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0265 -0.3397 -2.5774 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9268 0.6788 -1.8871 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1889 -1.4195 -2.2834 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2394 -1.3404 -1.2127 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1536 -1.4164 -1.7105 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1865 -1.4010 -0.8046 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5942 -2.3704 0.0512 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0368 -3.4815 0.0881 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7319 -2.1107 0.9700 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0311 -0.6041 1.0868 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8734 0.1224 1.6522 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9415 1.5778 1.7824 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9266 2.2717 2.6044 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3708 2.1956 2.2985 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6387 2.6914 0.8887 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1847 2.6182 0.6928 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4264 3.1135 -0.6956 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8173 3.2437 -1.0979 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7875 2.1670 -1.1848 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1917 1.4068 0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2779 0.4305 -0.4308 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5533 0.6071 -0.2440 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2756 -0.3655 -0.7392 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7732 -0.4819 -0.7003 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3131 0.8111 -0.1425 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8049 0.8445 -0.0441 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4007 -0.2132 0.8333 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8788 -0.0648 2.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3871 -1.2578 -1.2996 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7523 -2.5196 -1.9838 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1044 -0.7523 -1.1044 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8159 -1.3545 -1.5268 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6231 -2.2266 -0.0724 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9171 -1.7955 0.3240 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5125 -2.6619 1.6227 P 0 0 0 0 0 5 0 0 0 0 0 0 -1.3635 -2.8464 2.6157 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6891 -1.7591 2.4728 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1794 -4.1444 1.1688 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5084 -4.2145 1.6248 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1174 -5.5401 1.2331 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3104 -6.5818 1.8540 N 0 0 0 0 0 0 0 0 0 0 0 0 -20.2658 2.6029 0.4315 H 0 0 0 0 0 0 0 0 0 0 0 0 -19.1316 3.0260 -0.8751 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.6425 3.2742 0.8813 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.8936 0.7582 -0.7761 H 0 0 0 0 0 0 0 0 0 0 0 0 -19.1733 0.6358 1.0605 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.9328 1.7069 1.3165 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.8102 0.1415 0.3551 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.0772 2.9020 -0.9653 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.9361 1.3033 -1.7417 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.7944 2.4604 -1.8162 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8243 2.6980 -0.0774 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6721 -0.0458 -1.6316 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2857 -0.7656 0.1129 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1264 1.8963 1.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6903 0.3829 2.2337 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0082 2.1071 2.6575 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9665 1.8644 1.5920 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6120 0.4275 -0.7129 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0379 -0.1379 0.0162 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6917 2.5966 -1.2919 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5087 2.2947 -2.2791 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4528 -0.4437 -0.6904 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5414 0.9270 -2.5068 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0097 -1.1389 -1.3201 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6818 -2.2618 -2.6145 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1554 -0.2204 -3.9740 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5086 0.7957 -2.6416 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9730 -1.3372 -4.2682 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8008 0.4452 -4.3677 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3694 -0.2739 -0.8087 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2740 -2.2701 -2.4664 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3135 -0.5134 -2.3895 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6159 -2.6798 0.6389 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4582 -2.4465 1.9798 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9329 -0.4894 1.7188 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2890 -0.2515 0.0713 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6713 -0.2815 2.7112 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9385 -0.2153 1.1184 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9106 1.9019 2.1946 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8896 2.0753 0.7450 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6565 3.3780 2.5881 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7619 2.0004 3.6941 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9211 1.2982 2.5088 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8436 3.0381 2.9451 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2079 2.0008 0.1585 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3810 3.7404 0.7468 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6460 3.2145 1.4823 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4285 1.5331 0.8223 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8873 4.1248 -0.7971 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8220 2.4765 -1.4077 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3381 4.0809 -0.4748 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8155 3.7422 -2.1502 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5352 1.4454 -2.0284 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7728 2.6318 -1.5596 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6388 2.1087 0.7515 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4343 0.7566 0.4628 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0670 -1.3676 -0.1009 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1001 -0.5645 -1.7816 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0401 1.5989 -0.9072 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7990 1.0511 0.7886 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0689 1.8389 0.4169 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2822 0.8624 -1.0438 H 0 0 0 0 0 0 0 0 0 0 0 0 18.5042 -0.0012 0.8773 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2777 -1.2332 0.4574 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2202 0.9374 2.6313 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7911 -0.0569 2.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3200 -0.8488 2.8762 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8610 -3.0211 -2.3998 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4292 -2.2939 -2.8572 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3030 -3.1964 -1.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6112 -1.0754 -2.5901 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9243 -2.4644 -1.4348 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9978 -1.0141 -0.8740 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6134 -3.2892 -0.3056 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0573 -1.9965 0.7807 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7674 -2.2027 3.3775 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0632 -3.4110 1.0561 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6098 -3.9930 2.6849 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1739 -5.5809 1.5719 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1091 -5.6741 0.1397 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3061 -6.2682 1.8829 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6038 -6.6756 2.8643 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 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 16 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 2 0 27 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 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 43 49 2 0 49 50 1 0 49 51 1 0 51 52 1 0 24 53 1 0 53 54 1 0 54 55 1 0 55 56 2 0 55 57 1 0 55 58 1 0 58 59 1 0 59 60 1 0 60 61 1 0 51 41 2 0 1 62 1 0 1 63 1 0 1 64 1 0 2 65 1 0 2 66 1 0 3 67 1 0 3 68 1 0 4 69 1 0 4 70 1 0 5 71 1 0 5 72 1 0 6 73 1 0 7 74 1 0 8 75 1 0 8 76 1 0 9 77 1 0 10 78 1 0 11 79 1 0 11 80 1 0 12 81 1 0 13 82 1 0 14 83 1 0 15 84 1 0 18 85 1 0 18 86 1 0 19 87 1 0 19 88 1 0 20 89 1 0 20 90 1 0 24 91 1 1 25 92 1 0 25 93 1 0 29 94 1 0 29 95 1 0 30 96 1 0 30 97 1 0 31 98 1 0 31 99 1 0 32100 1 0 32101 1 0 33102 1 0 33103 1 0 34104 1 0 34105 1 0 35106 1 0 35107 1 0 36108 1 0 36109 1 0 37110 1 0 37111 1 0 38112 1 0 38113 1 0 39114 1 0 39115 1 0 40116 1 0 40117 1 0 44118 1 0 44119 1 0 45120 1 0 45121 1 0 46122 1 0 46123 1 0 47124 1 0 47125 1 0 48126 1 0 48127 1 0 48128 1 0 50129 1 0 50130 1 0 50131 1 0 52132 1 0 52133 1 0 52134 1 0 53135 1 0 53136 1 0 57137 1 0 59138 1 0 59139 1 0 60140 1 0 60141 1 0 61142 1 0 61143 1 0 M END