HMDB0297128 RDKit 3D DG(PGJ2/8:0/0:0) 88 88 0 0 0 0 0 0 0 0999 V2000 11.6929 -0.8476 -1.4947 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0823 -1.2147 -0.0882 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8796 -1.5635 0.7248 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9277 -0.3610 0.7765 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7627 -0.8121 1.6287 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7161 0.2336 1.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0719 0.6872 0.5044 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0586 1.7364 0.8472 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3828 2.7783 1.4735 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7058 1.6178 0.4975 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7705 2.6211 0.8374 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1390 3.2538 -0.3568 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2136 4.2351 -0.0096 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8297 2.0985 1.8653 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0417 1.0208 1.5848 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3624 -0.2655 1.2459 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5842 -0.5486 1.1592 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3150 -1.3167 0.9844 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7970 -1.1872 -0.4237 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1493 0.1652 -0.6655 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9678 0.3240 0.2638 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2032 0.5043 -0.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6422 0.5736 -1.5571 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6454 -0.5237 -1.8916 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9910 -1.8384 -1.6682 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3477 -2.3571 -0.5046 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2685 -1.4520 0.1639 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6315 -1.4476 1.3641 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7276 -0.4898 -0.8643 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0098 -1.0535 -1.4053 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1145 -0.3510 -1.4724 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4096 -0.8741 -2.0014 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.7553 -1.9844 -1.2429 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.4773 0.1672 -1.9931 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8173 0.7552 -0.6731 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3147 -0.1766 0.3742 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6050 0.6488 1.6423 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6468 1.7034 1.3456 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2590 0.1866 -1.5166 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9716 -1.5624 -1.9380 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6422 -0.8131 -2.0936 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5564 -0.3330 0.3964 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7685 -2.0900 -0.1097 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2883 -2.4091 0.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1939 -1.7955 1.7508 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6534 0.0061 -0.2146 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5124 0.4405 1.2850 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3151 -1.7422 1.2551 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1732 -1.0391 2.6394 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8977 -0.2356 2.4167 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0536 1.1203 2.3565 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6022 -0.1536 -0.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8078 1.1556 -0.1813 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3261 3.4765 1.3647 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9221 3.7990 -0.9587 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6288 2.5156 -0.9824 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5505 5.1374 -0.1302 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3969 1.8481 2.8265 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1501 2.9375 2.2401 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8291 -2.3025 1.0603 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5008 -1.2559 1.7249 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0796 -1.9901 -0.6816 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6203 -1.2673 -1.1599 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0724 0.2448 -1.7225 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9663 0.9226 -0.4732 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7353 0.2891 1.3355 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9734 0.6108 0.6184 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2163 1.5454 -1.6588 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8953 0.5849 -2.3337 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9993 -0.4066 -2.9304 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3112 -2.3143 -2.3649 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9872 -3.3266 -0.1254 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8937 0.5238 -0.4385 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9904 -2.0711 -1.7410 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0708 0.6833 -1.1152 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2571 -1.1562 -3.0767 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9122 -2.4232 -0.9575 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0818 1.0225 -2.6229 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3890 -0.1586 -2.5545 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6562 1.4898 -0.8629 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0032 1.4073 -0.2609 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6412 -1.0188 0.6274 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2935 -0.6387 0.1217 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6747 1.1956 1.9470 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9134 -0.0311 2.4594 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1324 2.5423 0.8400 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4982 1.3011 0.7654 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9757 2.0958 2.3435 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 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 11 14 1 0 14 15 1 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 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 27 29 1 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 1 0 32 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 29 24 1 0 1 39 1 0 1 40 1 0 1 41 1 0 2 42 1 0 2 43 1 0 3 44 1 0 3 45 1 0 4 46 1 0 4 47 1 0 5 48 1 0 5 49 1 0 6 50 1 0 6 51 1 0 7 52 1 0 7 53 1 0 11 54 1 1 12 55 1 0 12 56 1 0 13 57 1 0 14 58 1 0 14 59 1 0 18 60 1 0 18 61 1 0 19 62 1 0 19 63 1 0 20 64 1 0 20 65 1 0 21 66 1 0 22 67 1 0 23 68 1 0 23 69 1 0 24 70 1 6 25 71 1 0 26 72 1 0 29 73 1 1 30 74 1 0 31 75 1 0 32 76 1 6 33 77 1 0 34 78 1 0 34 79 1 0 35 80 1 0 35 81 1 0 36 82 1 0 36 83 1 0 37 84 1 0 37 85 1 0 38 86 1 0 38 87 1 0 38 88 1 0 M END