HMDB0116674 RDKit 3D PG(i-13:0/a-15:0) 112111 0 0 0 0 0 0 0 0999 V2000 11.6718 -3.8593 1.8965 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6011 -4.2323 0.4611 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4903 -3.4939 -0.2762 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4428 -3.9020 -1.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2459 -3.5705 0.5191 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0080 -3.0586 0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6736 -1.7223 -0.4375 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9171 -0.5940 0.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9996 0.5981 0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7011 0.4681 0.8404 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8163 -0.6813 0.7561 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1085 -0.9761 -0.5229 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2559 0.2592 -0.8948 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2670 0.4813 0.1494 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5647 1.7732 0.1175 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2419 2.8163 -0.3976 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3781 2.0680 0.5655 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5137 3.0210 0.7965 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4156 2.6975 1.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0465 1.5227 1.5368 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1177 1.3418 0.6808 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6846 2.3399 0.1779 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5259 -0.0781 0.4145 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6024 -0.1572 -0.6358 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8506 -1.7054 -0.7541 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3983 -2.0867 0.5773 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9121 -2.2555 0.5855 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6966 -1.1796 -0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1950 -1.5242 0.1362 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3685 -2.9758 -0.3185 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8583 -3.3458 -0.3138 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8759 -4.8257 -0.6239 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3034 -5.3553 -0.7147 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2062 -5.5052 0.5843 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2363 3.4957 -0.4984 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0948 3.8060 -1.2910 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0066 5.2904 -1.9198 P 0 0 0 0 0 5 0 0 0 0 0 0 0.2467 5.4134 -3.3540 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5182 5.8741 -1.1423 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1806 6.4040 -1.4615 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6583 7.3265 -0.5764 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5220 8.5660 -0.3925 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7254 8.4260 0.1846 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6936 9.6881 0.1342 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2691 10.9221 -0.0856 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5582 -4.3628 2.3734 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7783 -4.2819 2.4370 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6620 -2.7756 2.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2572 -5.3220 0.4255 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5823 -4.1426 -0.0633 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8831 -2.3926 -0.2149 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4101 -3.9277 -2.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9046 -4.8733 -1.9321 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9780 -3.1361 -2.3311 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0483 -4.6243 0.8879 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4684 -3.0378 1.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1995 -3.3140 0.8115 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5859 -3.8252 -0.8213 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6851 -1.6830 -0.8755 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3649 -1.4729 -1.3933 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6166 -0.8384 1.5522 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9483 -0.2838 0.5083 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8538 0.5906 -0.9846 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5151 1.5141 0.4025 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9060 0.6645 1.9374 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1429 1.4486 0.5704 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1293 -0.7047 1.6284 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4817 -1.6026 0.9510 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3636 -1.7907 -0.2728 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6617 -1.2608 -1.3651 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7230 -0.1108 -1.8380 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8965 1.0796 -1.1892 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6917 0.3275 1.1849 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5098 -0.3713 0.0884 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0959 4.0208 0.9914 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1682 3.5180 2.0236 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8008 2.5224 2.8395 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6113 -0.5831 -0.1022 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6397 -0.6241 1.3238 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2793 0.1471 -1.6469 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4865 0.3867 -0.3616 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5324 -1.8630 -1.6050 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8662 -2.1179 -0.9978 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9604 -3.0694 0.8636 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1725 -1.4153 1.4208 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2078 -2.3647 1.6385 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1015 -3.2506 0.0985 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5543 -0.2045 0.4297 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5764 -1.1579 -1.1661 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4350 -1.3536 1.1825 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7627 -0.8317 -0.5194 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0171 -3.0602 -1.3444 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8339 -3.6255 0.4213 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2513 -3.1221 0.6871 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3187 -2.7379 -1.0867 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2943 -5.0322 -1.5099 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8624 -4.5835 -1.3055 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6556 -5.5096 0.3005 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2608 -6.2648 -1.3409 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8150 -6.3784 0.9428 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1542 -4.8069 1.4647 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1932 -5.8460 0.3629 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6121 2.5593 -0.9622 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9203 4.2570 -0.3467 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3425 5.8179 -0.1477 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3610 7.5882 -0.6489 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7907 6.8019 0.4596 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7844 8.9284 -1.4991 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2593 9.2831 0.2304 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2969 9.7147 -0.4339 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4055 9.6356 1.1933 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5229 11.6170 -0.0598 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 3 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 2 0 15 17 1 0 17 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 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 32 34 1 0 18 35 1 0 35 36 1 0 36 37 1 0 37 38 2 0 37 39 1 0 37 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 42 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 1 48 1 0 2 49 1 0 2 50 1 0 3 51 1 0 4 52 1 0 4 53 1 0 4 54 1 0 5 55 1 0 5 56 1 0 6 57 1 0 6 58 1 0 7 59 1 0 7 60 1 0 8 61 1 0 8 62 1 0 9 63 1 0 9 64 1 0 10 65 1 0 10 66 1 0 11 67 1 0 11 68 1 0 12 69 1 0 12 70 1 0 13 71 1 0 13 72 1 0 14 73 1 0 14 74 1 0 18 75 1 1 19 76 1 0 19 77 1 0 23 78 1 0 23 79 1 0 24 80 1 0 24 81 1 0 25 82 1 0 25 83 1 0 26 84 1 0 26 85 1 0 27 86 1 0 27 87 1 0 28 88 1 0 28 89 1 0 29 90 1 0 29 91 1 0 30 92 1 0 30 93 1 0 31 94 1 0 31 95 1 0 32 96 1 0 33 97 1 0 33 98 1 0 33 99 1 0 34100 1 0 34101 1 0 34102 1 0 35103 1 0 35104 1 0 39105 1 0 41106 1 0 41107 1 0 42108 1 6 43109 1 0 44110 1 0 44111 1 0 45112 1 0 M END