HMDB0268488 RDKit 3D PA(LTE4/i-24:0) 154153 0 0 0 0 0 0 0 0999 V2000 -19.1430 -0.4156 0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.9695 0.3439 0.5064 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.0736 0.9454 -0.5287 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.7532 1.9536 -1.4371 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.6886 2.5318 -2.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.0902 1.5432 -3.2545 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.8315 1.1540 -3.2331 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9304 1.7906 -2.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4831 0.6445 -1.3902 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2323 0.4219 -1.1358 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1973 1.2720 -1.6147 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9570 1.1455 -1.3606 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6281 1.0628 -1.1234 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2002 0.0118 -0.3541 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8197 -0.2293 0.0132 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5629 0.1838 -1.1737 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.3500 -0.9875 -2.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7253 -2.2992 -1.9932 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4982 -2.9516 -1.0135 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3616 -1.9932 -1.4359 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6507 -1.2357 -2.1363 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8925 -2.4877 -0.2576 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6939 -2.2918 0.3818 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5046 -1.0240 1.1036 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1244 0.1901 0.5329 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3401 0.7285 -0.4796 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0741 2.1372 -1.1065 P 0 0 0 0 0 5 0 0 0 0 0 0 -3.2794 2.5180 -0.3020 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6134 1.8162 -2.6758 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8900 3.3411 -1.1547 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2317 -0.7858 1.5517 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2744 -0.7308 2.8022 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4374 -0.9047 3.7728 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7581 -0.4578 2.9500 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1317 0.4840 1.8153 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6562 0.6370 1.8022 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1763 -0.7233 1.3493 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9372 -1.0885 -0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5745 -0.4180 -1.1921 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0977 -0.6285 -1.1869 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7634 0.1207 -0.1461 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1977 -0.3498 0.1933 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1192 -1.7685 0.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3314 -2.2993 1.2467 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6160 -2.4773 0.5699 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2809 -1.3221 -0.0865 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7416 -1.6634 -0.3989 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4247 -0.4913 -1.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9195 -0.7329 -1.2066 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5821 -0.9698 0.1332 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0549 -1.1737 0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7190 0.0300 -0.6643 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4671 1.2948 0.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0891 2.4733 -0.6004 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5651 2.3419 -0.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6846 3.7536 0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5462 0.5778 1.3146 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6875 1.9309 0.9577 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7776 0.3048 2.2065 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9442 -1.1193 2.5836 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3301 -1.4030 3.1765 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7265 -0.6483 4.3323 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9278 -0.5352 4.6419 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8272 0.0111 5.2027 O 0 0 0 0 0 0 0 0 0 0 0 0 -19.1074 -0.7646 -1.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 -19.2768 -1.3458 0.6505 H 0 0 0 0 0 0 0 0 0 0 0 0 -20.0740 0.1739 0.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.3488 1.1377 1.2183 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.3433 -0.3363 1.1385 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.1923 1.3986 -0.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.6264 0.1038 -1.1493 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.0907 2.7980 -0.8088 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.5736 1.5679 -2.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.2859 3.2312 -3.0813 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.0878 3.1982 -1.7956 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.7446 1.0610 -4.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4092 0.4071 -3.9097 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1339 2.3493 -2.7230 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4994 2.5149 -1.6398 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2719 0.0111 -1.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0197 -0.4632 -0.5182 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4252 2.0052 -2.3480 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8387 2.5167 -1.5722 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7941 1.6649 -1.4301 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9835 -0.6494 -0.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7070 -1.2821 0.2831 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2276 -1.1594 -3.1303 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5537 -0.5684 -3.1796 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6539 -2.9498 -2.8963 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0372 -2.9903 -0.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8220 -3.8910 -1.3519 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6025 -3.1923 1.0827 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8340 -2.3790 -0.3531 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1267 -1.1579 2.1232 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1392 -0.0068 0.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2384 1.0087 1.3189 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9452 1.2532 -3.1782 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4294 3.4178 -0.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8159 0.1523 3.9089 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2936 -1.3692 3.0504 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6828 1.4984 1.9637 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8044 0.1257 0.8397 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0392 1.4179 1.1857 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9386 0.7573 2.8799 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5959 -1.5349 1.9628 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1810 -0.8797 1.7456 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8188 -1.0886 -0.2618 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2640 -2.1906 -0.1422 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1448 -0.8009 -2.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3506 0.6854 -1.1769 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2697 -1.7088 -1.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3944 -0.2742 -2.2389 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0509 1.1529 -0.6696 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2849 0.5025 0.7368 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8691 -0.1969 -0.6644 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5358 0.2975 1.0178 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7993 -2.4628 -0.1646 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3204 -1.7641 1.4787 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5364 -1.7709 2.2783 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0633 -3.3593 1.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3756 -2.9599 1.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4953 -3.3029 -0.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7759 -1.2612 -1.1233 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1360 -0.3955 0.4049 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7673 -2.5098 -1.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2137 -2.0670 0.5172 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9955 -0.3066 -2.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3115 0.4420 -0.4262 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3316 0.1846 -1.6601 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0592 -1.5767 -1.8945 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1747 -1.9155 0.5491 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2885 -0.1955 0.8583 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2565 -2.0522 -0.6174 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5599 -1.2939 0.9752 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3534 0.1079 -1.7177 H 0 0 0 0 0 0 0 0 0 0 0 0 18.7848 -0.2269 -0.7194 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3642 1.4468 0.2902 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9309 1.2364 1.1018 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6723 2.5152 -1.6604 H 0 0 0 0 0 0 0 0 0 0 0 0 19.9337 1.3500 -0.3517 H 0 0 0 0 0 0 0 0 0 0 0 0 20.0936 3.1826 -0.1709 H 0 0 0 0 0 0 0 0 0 0 0 0 19.8520 2.4727 -1.7948 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6333 4.5371 -0.6621 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7119 3.5960 0.6123 H 0 0 0 0 0 0 0 0 0 0 0 0 18.4685 3.9565 0.8718 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6406 0.3453 1.7362 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0443 2.1546 0.2276 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6452 0.9215 3.1025 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6351 0.7426 1.6512 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2227 -1.4107 3.4393 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7516 -1.8645 1.8215 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3846 -2.5359 3.3833 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1294 -1.3153 2.3725 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8631 1.0377 5.2863 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 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 20 1 0 20 21 2 0 20 22 1 0 22 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 27 30 1 0 24 31 1 0 31 32 1 0 32 33 2 0 32 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 48 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 54 56 1 0 15 57 1 0 57 58 1 0 57 59 1 0 59 60 1 0 60 61 1 0 61 62 1 0 62 63 2 0 62 64 1 0 1 65 1 0 1 66 1 0 1 67 1 0 2 68 1 0 2 69 1 0 3 70 1 0 3 71 1 0 4 72 1 0 4 73 1 0 5 74 1 0 5 75 1 0 6 76 1 0 7 77 1 0 8 78 1 0 8 79 1 0 9 80 1 0 10 81 1 0 11 82 1 0 12 83 1 0 13 84 1 0 14 85 1 0 15 86 1 1 17 87 1 0 17 88 1 0 18 89 1 6 19 90 1 0 19 91 1 0 23 92 1 0 23 93 1 0 24 94 1 1 25 95 1 0 25 96 1 0 29 97 1 0 30 98 1 0 34 99 1 0 34100 1 0 35101 1 0 35102 1 0 36103 1 0 36104 1 0 37105 1 0 37106 1 0 38107 1 0 38108 1 0 39109 1 0 39110 1 0 40111 1 0 40112 1 0 41113 1 0 41114 1 0 42115 1 0 42116 1 0 43117 1 0 43118 1 0 44119 1 0 44120 1 0 45121 1 0 45122 1 0 46123 1 0 46124 1 0 47125 1 0 47126 1 0 48127 1 0 48128 1 0 49129 1 0 49130 1 0 50131 1 0 50132 1 0 51133 1 0 51134 1 0 52135 1 0 52136 1 0 53137 1 0 53138 1 0 54139 1 0 55140 1 0 55141 1 0 55142 1 0 56143 1 0 56144 1 0 56145 1 0 57146 1 1 58147 1 0 59148 1 0 59149 1 0 60150 1 0 60151 1 0 61152 1 0 61153 1 0 64154 1 0 M END