HMDB0094464 RDKit 3D DG(i-22:0/17:0/0:0) 129128 0 0 0 0 0 0 0 0999 V2000 -13.9962 3.9883 -0.5071 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5561 4.0355 -0.9419 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0552 2.5513 -0.9671 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9077 1.8472 -1.9449 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7138 0.4473 -2.2868 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8442 -0.6321 -1.3128 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8582 -0.5677 -0.1806 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4799 -0.5594 -0.7423 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4332 -0.4541 0.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4992 -1.6180 1.3347 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2458 -2.9029 0.6732 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9680 -3.2142 0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7234 -3.3559 0.7777 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0900 -2.3195 1.5828 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6435 -1.0521 0.9809 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6625 -1.1287 -0.1413 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3948 -1.7900 0.1828 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1264 -2.3214 1.2758 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3923 -1.8322 -0.8243 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2014 -2.4729 -0.5181 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9976 -3.7080 -1.4067 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1948 -4.3290 -1.0809 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0115 -1.5923 -0.6837 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0024 -0.4404 0.0812 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7788 0.6735 0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6670 0.6776 -0.8991 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6669 1.8425 0.9378 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1573 1.5261 2.1215 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6095 1.2126 1.7202 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3875 0.8377 2.9321 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8082 0.5222 2.7404 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1498 -0.6163 1.8650 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -0.5302 0.4097 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7596 0.4762 -0.3522 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1939 0.2900 -0.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1685 0.1794 0.5299 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3781 1.2976 1.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8811 2.5732 0.8169 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1911 2.3223 0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2780 1.8077 0.9635 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5287 1.5677 0.1316 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2906 0.5834 -0.9631 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5495 0.3358 -1.7487 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6211 -0.2432 -0.8887 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8476 -0.5039 -1.7795 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9193 -1.1005 -0.8753 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2717 0.8309 -2.3427 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.6501 3.8729 -1.3907 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2473 4.9610 -0.0304 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1950 3.1583 0.2044 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3876 4.4499 -1.9289 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9238 4.5031 -0.1617 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1444 2.2710 0.0833 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9905 2.6174 -1.2965 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8221 2.4386 -2.9179 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9957 1.9785 -1.6551 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7334 0.2965 -2.8908 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4632 0.2243 -3.1468 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6974 -1.6219 -1.8686 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8922 -0.7413 -0.9033 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9703 -1.5756 0.4079 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9967 0.1849 0.5684 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3187 0.3078 -1.4486 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2633 -1.4483 -1.3775 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5139 0.5134 0.8911 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4705 -0.4218 -0.1914 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5531 -1.6221 1.7261 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9076 -1.4054 2.2462 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0428 -3.0081 -0.1309 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5537 -3.7459 1.3773 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1081 -4.1925 -0.5317 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7579 -2.5091 -0.8316 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9381 -3.6436 -0.0215 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7055 -4.3527 1.3711 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1672 -2.7598 2.1048 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6990 -2.0446 2.5146 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0439 -0.5288 1.8237 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4366 -0.2819 0.8051 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1253 -1.5751 -1.0742 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3759 -0.0925 -0.5039 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2065 -2.8718 0.5306 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8824 -4.3472 -1.2920 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9359 -3.3758 -2.4500 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2209 -4.6702 -0.1469 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1342 -1.2889 -1.7576 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9404 -2.1658 -0.4411 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6748 2.1860 1.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1502 2.6626 0.3706 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1436 2.3314 2.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2154 0.6045 2.6164 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6799 0.4535 0.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9669 2.1713 1.2585 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2470 1.6472 3.7327 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9111 -0.0554 3.4509 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2553 1.5025 2.3081 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3322 0.4117 3.7352 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5391 -1.5446 2.1904 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1849 -0.9593 2.1064 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9897 -0.7190 -0.0369 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5080 -1.5450 0.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6002 1.4678 0.1587 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2587 0.6051 -1.3487 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5117 1.0604 -1.3333 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3079 -0.6873 -1.1661 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0709 -0.7736 1.0893 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1949 0.0032 0.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5099 1.5600 2.0808 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1624 0.9956 2.2204 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1800 3.0094 0.1033 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0388 3.3073 1.6357 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9702 1.6766 -0.7474 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4643 3.3240 -0.3559 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9611 0.8776 1.4749 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5390 2.5883 1.7065 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9012 2.5425 -0.1943 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2714 1.1325 0.8371 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8808 -0.3441 -0.5161 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5333 0.9197 -1.7061 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2586 -0.3335 -2.5972 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8469 1.3506 -2.1513 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9009 0.5454 -0.1345 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3465 -1.1711 -0.3853 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5012 -1.1881 -2.5523 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7760 -0.4107 -0.8711 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5290 -1.3065 0.1528 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1714 -2.1046 -1.2979 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9963 0.9310 -3.4006 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8063 1.6804 -1.7808 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3786 0.9667 -2.1814 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 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 20 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 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 45 47 1 0 1 48 1 0 1 49 1 0 1 50 1 0 2 51 1 0 2 52 1 0 3 53 1 0 3 54 1 0 4 55 1 0 4 56 1 0 5 57 1 0 5 58 1 0 6 59 1 0 6 60 1 0 7 61 1 0 7 62 1 0 8 63 1 0 8 64 1 0 9 65 1 0 9 66 1 0 10 67 1 0 10 68 1 0 11 69 1 0 11 70 1 0 12 71 1 0 12 72 1 0 13 73 1 0 13 74 1 0 14 75 1 0 14 76 1 0 15 77 1 0 15 78 1 0 16 79 1 0 16 80 1 0 20 81 1 1 21 82 1 0 21 83 1 0 22 84 1 0 23 85 1 0 23 86 1 0 27 87 1 0 27 88 1 0 28 89 1 0 28 90 1 0 29 91 1 0 29 92 1 0 30 93 1 0 30 94 1 0 31 95 1 0 31 96 1 0 32 97 1 0 32 98 1 0 33 99 1 0 33100 1 0 34101 1 0 34102 1 0 35103 1 0 35104 1 0 36105 1 0 36106 1 0 37107 1 0 37108 1 0 38109 1 0 38110 1 0 39111 1 0 39112 1 0 40113 1 0 40114 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 46124 1 0 46125 1 0 46126 1 0 47127 1 0 47128 1 0 47129 1 0 M END