HMDB0116573 RDKit 3D PGP(i-14:0/i-16:0) 123122 0 0 0 0 0 0 0 0999 V2000 1.0071 3.4613 8.1629 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3660 2.9005 7.9463 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7585 2.3102 9.3377 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4598 1.7745 7.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0652 1.8885 5.6003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7728 2.8044 4.6910 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7381 4.2628 4.9230 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6325 4.8882 4.8472 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5838 6.3752 5.1143 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2979 7.0914 4.1127 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1890 6.9308 2.6896 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7980 7.6672 1.7938 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4023 7.5783 0.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3186 6.1562 -0.1366 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0652 6.1249 -1.6205 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1714 4.6973 -2.0554 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3163 4.1458 -1.9401 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8880 3.9736 -2.5586 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7102 2.6251 -2.9420 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0268 2.3686 -4.3849 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8486 1.0127 -4.7367 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3436 0.3327 -4.6468 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3611 0.9291 -4.2327 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3848 -1.0951 -5.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7838 -1.6734 -4.8397 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7703 -3.1039 -5.2583 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0784 -3.8095 -5.1114 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6296 -3.8732 -3.7428 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8130 -4.5570 -2.7203 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5104 -5.9990 -3.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7514 -6.8406 -3.1229 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4215 -8.2879 -3.4014 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6451 -9.1383 -3.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5224 -9.1516 -2.3075 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7081 -10.0545 -2.5884 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8041 -9.6963 -1.0961 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6046 1.7080 -2.1146 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9227 2.0811 -2.3273 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9313 1.0487 -1.4044 P 0 0 0 0 0 5 0 0 0 0 0 0 -3.9958 1.6175 -0.0206 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4622 0.9168 -2.0517 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1610 -0.4691 -1.4112 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8178 -0.8263 -0.1079 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1170 -2.1627 -0.0628 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7815 -2.5214 1.2340 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9181 -3.2120 -0.7767 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1174 -3.5095 -0.1525 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8763 -4.7051 -1.1070 P 0 0 0 0 0 5 0 0 0 0 0 0 -5.7003 -5.5835 -0.1968 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8852 -3.9373 -2.2564 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6853 -5.5668 -1.9039 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7592 3.0123 7.4559 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9841 4.5445 7.9295 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3687 3.3997 9.2147 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0778 3.7269 7.8280 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2772 2.8961 10.1299 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3017 1.3018 9.3581 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8401 2.2040 9.4052 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5680 1.4676 6.9999 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0022 0.8466 7.4908 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0460 2.0372 5.4605 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2024 0.8441 5.1498 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3041 2.6440 3.6605 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8345 2.4719 4.5074 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3553 4.6318 5.7621 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2862 4.7176 4.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0212 4.6538 3.8330 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3005 4.4165 5.5598 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1204 6.5255 6.1044 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6142 6.7765 5.1435 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2632 8.1626 4.3458 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3250 6.7527 4.2473 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3019 5.8819 2.3952 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1704 7.4228 2.5418 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8567 8.7385 2.0517 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7845 7.2204 1.9721 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5284 8.1401 0.2013 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1984 8.1174 -0.2334 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5283 5.6560 0.4039 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2546 5.6058 -0.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0397 6.6287 -1.7801 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6743 6.6585 -2.2475 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3625 2.3728 -2.7501 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4302 3.0443 -5.0546 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1049 2.6260 -4.5761 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2109 -1.1315 -6.1512 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3797 -1.7078 -4.5668 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9295 -1.6371 -3.7183 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4789 -1.0244 -5.3666 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9717 -3.6194 -4.6873 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4612 -3.1541 -6.3237 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8230 -3.3000 -5.7599 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9870 -4.8430 -5.5157 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6234 -4.3775 -3.7947 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8523 -2.8387 -3.3562 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3725 -4.5363 -1.7571 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8887 -3.9778 -2.5306 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8946 -6.1734 -3.8775 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9397 -6.3890 -2.1115 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3397 -6.8415 -2.1594 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4561 -6.4438 -3.8825 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7856 -8.6849 -2.5842 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8499 -8.3766 -4.3375 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2384 -8.8538 -4.4282 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3052 -10.1838 -3.7221 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9243 -8.1282 -2.1166 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0777 -9.9569 -3.6264 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4376 -11.1110 -2.3459 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5142 -9.7605 -1.8695 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5184 -9.6385 -0.2471 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8708 -9.1339 -0.8815 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6027 -10.7782 -1.2715 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2784 1.8036 -1.0563 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4855 0.6597 -2.4034 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1132 1.3116 -1.4262 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6640 -0.8738 0.5827 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 -0.0097 0.2611 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1592 -2.0306 -0.6104 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3611 -1.7238 1.6524 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3109 -4.1580 -0.8928 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1780 -2.8774 -1.8003 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5843 -3.4251 -1.7474 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4067 -6.3715 -1.3639 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 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 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 33 34 1 0 34 35 1 0 34 36 1 0 19 37 1 0 37 38 1 0 38 39 1 0 39 40 2 0 39 41 1 0 39 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 44 46 1 0 46 47 1 0 47 48 1 0 48 49 2 0 48 50 1 0 48 51 1 0 1 52 1 0 1 53 1 0 1 54 1 0 2 55 1 0 3 56 1 0 3 57 1 0 3 58 1 0 4 59 1 0 4 60 1 0 5 61 1 0 5 62 1 0 6 63 1 0 6 64 1 0 7 65 1 0 7 66 1 0 8 67 1 0 8 68 1 0 9 69 1 0 9 70 1 0 10 71 1 0 10 72 1 0 11 73 1 0 11 74 1 0 12 75 1 0 12 76 1 0 13 77 1 0 13 78 1 0 14 79 1 0 14 80 1 0 15 81 1 0 15 82 1 0 19 83 1 6 20 84 1 0 20 85 1 0 24 86 1 0 24 87 1 0 25 88 1 0 25 89 1 0 26 90 1 0 26 91 1 0 27 92 1 0 27 93 1 0 28 94 1 0 28 95 1 0 29 96 1 0 29 97 1 0 30 98 1 0 30 99 1 0 31100 1 0 31101 1 0 32102 1 0 32103 1 0 33104 1 0 33105 1 0 34106 1 0 35107 1 0 35108 1 0 35109 1 0 36110 1 0 36111 1 0 36112 1 0 37113 1 0 37114 1 0 41115 1 0 43116 1 0 43117 1 0 44118 1 6 45119 1 0 46120 1 0 46121 1 0 50122 1 0 51123 1 0 M END