HMDB0298921 RDKit 3D DG(i-14:0/20:3(6,8,11)-OH(5)/0:0) 109108 0 0 0 0 0 0 0 0999 V2000 -13.5501 2.3541 -1.5533 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5219 1.3383 -0.9813 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8571 0.7039 -2.1294 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7614 -0.2508 -1.9732 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8985 -1.5201 -1.2385 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1415 -1.3814 0.2258 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2330 -2.7893 0.8546 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4851 -2.5300 2.3431 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3799 -1.7526 2.9537 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6384 -0.5553 3.5029 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5607 0.2395 4.1176 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2477 -0.4425 4.0477 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2002 0.0732 3.4296 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9182 -0.6428 3.3887 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8990 -0.0752 2.7539 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5762 -0.6897 2.6466 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5725 -1.8565 1.8867 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5323 0.2923 2.1783 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8061 0.8574 0.8379 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8159 1.8371 0.3286 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4453 1.3708 0.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1599 0.1757 0.4395 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6158 2.1499 -0.2528 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9363 1.6425 -0.3781 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4123 1.6622 -1.7989 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4614 2.9075 -2.3797 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8015 2.3266 0.6115 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1299 1.9687 0.6945 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6249 0.7184 0.9736 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7688 -0.1923 1.1565 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0580 0.4796 1.0532 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7577 0.0594 -0.1827 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7195 1.0199 -1.3164 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4426 0.5261 -2.5449 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8972 0.2618 -2.2567 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6122 -0.2232 -3.5036 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0532 -0.4936 -3.2085 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8212 0.6888 -2.7155 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2573 0.2894 -2.4552 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3729 -0.8066 -1.4244 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7836 -0.3993 -0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9053 -1.4953 0.9091 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5292 0.8387 0.3914 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3091 2.5706 -0.7655 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0292 1.8350 -2.4025 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0165 3.2802 -1.8294 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2117 0.6401 -0.4156 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8748 1.8922 -0.3150 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5265 1.5304 -2.8606 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6675 0.1861 -2.7645 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3148 -0.5176 -3.0058 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8752 0.3013 -1.4902 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9455 -2.1269 -1.3842 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7076 -2.1733 -1.6970 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2539 -0.8689 0.6992 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0442 -0.8572 0.4750 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3097 -3.3592 0.6844 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1103 -3.3109 0.4399 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6388 -3.5060 2.8761 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4417 -1.9797 2.4189 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3855 -2.1725 2.9404 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6562 -0.1864 3.4853 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4745 1.2488 3.6623 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8196 0.3947 5.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1229 -1.4118 4.5210 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3103 1.0294 2.9584 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7597 -1.6008 3.8440 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0784 0.8887 2.3047 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3001 -1.0285 3.6912 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3841 -1.9737 1.3434 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5780 -0.3107 2.1594 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4826 1.0642 2.9859 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9685 0.0029 0.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7967 1.3847 0.8623 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1672 2.1371 -0.7048 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8495 2.8103 0.8901 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8735 0.5763 -0.0755 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3486 1.1349 -1.9344 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6585 1.0766 -2.4153 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0562 2.9060 -3.1665 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3145 2.1904 1.6254 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7848 3.4542 0.4947 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2426 -0.3365 1.8170 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5271 1.3789 1.5383 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8288 -0.1428 0.1183 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3526 -0.9410 -0.4852 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6708 1.2213 -1.5986 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1796 2.0036 -1.0778 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4255 1.3831 -3.2769 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9406 -0.3023 -3.0442 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4194 1.1725 -1.9026 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0179 -0.5044 -1.4609 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4556 0.4505 -4.3549 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1437 -1.1950 -3.7832 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5447 -0.8779 -4.1118 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0639 -1.2556 -2.3808 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8617 1.5087 -3.4664 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4390 1.1354 -1.7886 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8419 1.1506 -2.1155 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6556 -0.0941 -3.4186 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9195 -1.7643 -1.7332 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4674 -1.0272 -1.2836 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7042 -0.1633 -0.2423 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9298 -1.9717 1.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6757 -2.2591 0.6527 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1902 -1.0335 1.8973 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5522 0.8447 1.5144 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5428 0.7921 -0.0349 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0217 1.7174 -0.0101 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 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 1 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 24 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 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 41 43 1 0 1 44 1 0 1 45 1 0 1 46 1 0 2 47 1 0 2 48 1 0 3 49 1 0 3 50 1 0 4 51 1 0 4 52 1 0 5 53 1 0 5 54 1 0 6 55 1 0 6 56 1 0 7 57 1 0 7 58 1 0 8 59 1 0 8 60 1 0 9 61 1 0 10 62 1 0 11 63 1 0 11 64 1 0 12 65 1 0 13 66 1 0 14 67 1 0 15 68 1 0 16 69 1 0 17 70 1 0 18 71 1 0 18 72 1 0 19 73 1 0 19 74 1 0 20 75 1 0 20 76 1 0 24 77 1 1 25 78 1 0 25 79 1 0 26 80 1 0 27 81 1 0 27 82 1 0 31 83 1 0 31 84 1 0 32 85 1 0 32 86 1 0 33 87 1 0 33 88 1 0 34 89 1 0 34 90 1 0 35 91 1 0 35 92 1 0 36 93 1 0 36 94 1 0 37 95 1 0 37 96 1 0 38 97 1 0 38 98 1 0 39 99 1 0 39100 1 0 40101 1 0 40102 1 0 41103 1 0 42104 1 0 42105 1 0 42106 1 0 43107 1 0 43108 1 0 43109 1 0 M END