HMDB0115889 RDKit 3D PA(i-21:0/i-24:0) 152151 0 0 0 0 0 0 0 0999 V2000 -18.5258 2.7797 1.7334 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.2082 2.4759 1.0737 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.3658 2.3101 -0.4002 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.3665 1.4987 1.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.8497 0.1487 2.0523 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.2400 -0.8324 1.0572 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.2867 -1.4115 0.0843 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.6125 -0.5447 -0.9019 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.7217 -1.3770 -1.8243 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6413 -2.1233 -1.1239 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6659 -1.2292 -0.3753 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9864 -0.2801 -1.3387 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0147 0.6181 -0.6435 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9401 -0.1877 0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1575 -1.0526 -0.9228 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0710 -1.7977 -0.1666 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0962 -0.8359 0.4796 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4282 0.0394 -0.5628 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6333 -0.7882 -1.5188 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9779 -0.0517 -2.6258 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0295 1.0229 -2.2867 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8314 0.6950 -1.4858 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8987 -0.3239 -2.0444 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7509 -0.4293 -1.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6543 0.3293 -0.0759 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2861 -1.3385 -1.2200 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3639 -1.4123 -0.3188 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7041 -1.2583 -0.9720 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7420 -1.3170 -0.0269 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8948 -0.3687 0.9579 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0667 0.5728 0.9788 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9950 -0.4158 1.9895 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0142 0.8997 2.7211 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3558 2.0978 1.9764 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6847 2.5055 1.5298 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6334 1.6073 0.8513 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3209 0.6928 1.8099 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2667 -0.2899 1.2129 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4016 0.3204 0.4105 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1962 1.2549 1.2325 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3793 1.9022 0.6462 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5800 1.0799 0.4194 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4245 -0.1230 -0.4098 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7850 -0.8209 -0.6561 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7277 0.0602 -1.4101 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0273 -0.7233 -1.5736 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0781 0.0114 -2.3103 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5979 1.2752 -1.7567 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3110 1.2471 -0.4596 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7626 2.6791 -0.1099 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5340 0.7649 0.7252 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4029 -2.6994 0.4658 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2598 -2.9032 1.2392 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3504 -4.3441 2.1068 P 0 0 0 0 0 5 0 0 0 0 0 0 0.4622 -3.9973 3.5713 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7550 -5.1626 1.6053 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9818 -5.3102 1.7781 O 0 0 0 0 0 0 0 0 0 0 0 0 -18.4152 3.5462 2.5448 H 0 0 0 0 0 0 0 0 0 0 0 0 -19.0142 1.9229 2.2103 H 0 0 0 0 0 0 0 0 0 0 0 0 -19.2362 3.2294 1.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.6335 3.4791 1.1717 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.7720 3.2720 -0.8670 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.1084 1.5589 -0.6692 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.3794 2.2046 -0.9192 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.3484 1.4852 1.3434 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.1328 1.9387 2.8322 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.6203 0.1665 2.9328 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.9806 -0.3525 2.6458 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.6376 -1.7687 1.6328 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.1377 -0.4955 0.4278 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.7745 -2.2860 -0.4762 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.4839 -1.9844 0.6744 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.4197 -0.1141 -1.5655 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.0377 0.2709 -0.4611 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.3412 -2.0993 -2.3702 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3304 -0.6594 -2.5881 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0728 -2.8421 -0.4188 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0464 -2.6414 -1.9223 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9046 -1.8847 0.0917 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1641 -0.6625 0.4369 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4442 -0.8315 -2.1313 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7659 0.3833 -1.8040 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5888 1.3133 -1.3997 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5244 1.3004 0.0907 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3267 -0.8288 0.8397 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2214 0.5777 0.4492 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7399 -0.3715 -1.6939 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7900 -1.7838 -1.4646 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5815 -2.3288 0.6695 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5870 -2.5820 -0.7764 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2758 -1.4816 0.8937 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5980 -0.2482 1.2309 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1424 0.7368 -1.0292 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6962 0.6802 0.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3619 -1.5060 -1.9963 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9511 -1.4324 -0.9273 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4691 -0.7337 -3.3584 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8158 0.4250 -3.2242 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7820 1.5615 -3.2414 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6149 1.7986 -1.6901 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2288 1.6483 -1.3764 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1012 0.4459 -0.4318 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4484 -0.0008 -3.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3544 -1.3104 -2.2314 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2144 -0.6138 0.4195 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7948 -0.3090 -1.5471 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8111 -2.1340 -1.6795 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6036 -1.1632 2.7461 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9230 -0.7126 1.5594 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0084 1.0400 3.2371 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7118 0.8084 3.6032 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9496 3.0204 2.5843 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6689 2.1274 1.0492 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6089 3.4307 0.8377 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2695 2.9730 2.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0222 0.9690 0.1381 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3724 2.1621 0.2073 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6685 0.1841 2.5043 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9118 1.3986 2.5087 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7132 -0.8721 2.0287 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6997 -0.9987 0.5864 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8583 0.8909 -0.4191 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8953 -0.4874 -0.0938 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4358 0.7452 2.2270 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5160 2.1028 1.5814 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6766 2.8365 1.2351 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0309 2.3892 -0.3318 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9678 0.7729 1.4456 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3742 1.7539 -0.0359 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8894 -0.0569 -1.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8977 -0.9213 0.2279 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1631 -1.0575 0.3765 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6075 -1.7916 -1.1406 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8802 1.0549 -1.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2625 0.2075 -2.4364 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3606 -1.1632 -0.6360 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7334 -1.6011 -2.2217 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9669 -0.6947 -2.3875 H 0 0 0 0 0 0 0 0 0 0 0 0 17.7565 0.2036 -3.3687 H 0 0 0 0 0 0 0 0 0 0 0 0 17.7953 2.0560 -1.6744 H 0 0 0 0 0 0 0 0 0 0 0 0 19.2804 1.7129 -2.5561 H 0 0 0 0 0 0 0 0 0 0 0 0 20.2245 0.6097 -0.5351 H 0 0 0 0 0 0 0 0 0 0 0 0 19.8792 2.7506 0.9861 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9308 3.3350 -0.4164 H 0 0 0 0 0 0 0 0 0 0 0 0 20.7021 2.8808 -0.6454 H 0 0 0 0 0 0 0 0 0 0 0 0 18.7973 -0.2968 0.9955 H 0 0 0 0 0 0 0 0 0 0 0 0 18.8981 1.3356 1.6298 H 0 0 0 0 0 0 0 0 0 0 0 0 17.4577 0.9294 0.7012 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6855 -3.5778 -0.1443 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2386 -2.5783 1.2066 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8111 -5.9872 2.1559 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9515 -5.5186 0.8029 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 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 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 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 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 49 51 1 0 27 52 1 0 52 53 1 0 53 54 1 0 54 55 2 0 54 56 1 0 54 57 1 0 1 58 1 0 1 59 1 0 1 60 1 0 2 61 1 0 3 62 1 0 3 63 1 0 3 64 1 0 4 65 1 0 4 66 1 0 5 67 1 0 5 68 1 0 6 69 1 0 6 70 1 0 7 71 1 0 7 72 1 0 8 73 1 0 8 74 1 0 9 75 1 0 9 76 1 0 10 77 1 0 10 78 1 0 11 79 1 0 11 80 1 0 12 81 1 0 12 82 1 0 13 83 1 0 13 84 1 0 14 85 1 0 14 86 1 0 15 87 1 0 15 88 1 0 16 89 1 0 16 90 1 0 17 91 1 0 17 92 1 0 18 93 1 0 18 94 1 0 19 95 1 0 19 96 1 0 20 97 1 0 20 98 1 0 21 99 1 0 21100 1 0 22101 1 0 22102 1 0 23103 1 0 23104 1 0 27105 1 1 28106 1 0 28107 1 0 32108 1 0 32109 1 0 33110 1 0 33111 1 0 34112 1 0 34113 1 0 35114 1 0 35115 1 0 36116 1 0 36117 1 0 37118 1 0 37119 1 0 38120 1 0 38121 1 0 39122 1 0 39123 1 0 40124 1 0 40125 1 0 41126 1 0 41127 1 0 42128 1 0 42129 1 0 43130 1 0 43131 1 0 44132 1 0 44133 1 0 45134 1 0 45135 1 0 46136 1 0 46137 1 0 47138 1 0 47139 1 0 48140 1 0 48141 1 0 49142 1 0 50143 1 0 50144 1 0 50145 1 0 51146 1 0 51147 1 0 51148 1 0 52149 1 0 52150 1 0 56151 1 0 57152 1 0 M END