HMDB0256051 RDKit 3D p-MPPI 59 62 0 0 0 0 0 0 0 0999 V2000 6.2755 1.3040 2.6071 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3709 0.8725 1.6140 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8580 0.3310 0.4499 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2308 0.2086 0.2548 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7256 -0.3372 -0.9173 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8587 -0.7607 -1.8920 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4909 -0.6222 -1.6639 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9529 -0.0884 -0.5212 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5865 0.0625 -0.2885 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6089 -0.4959 -1.2033 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4610 -1.1945 -0.4643 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8392 -0.2856 0.4032 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5661 -0.0357 0.2028 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4781 -1.1673 0.4831 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9101 -0.7849 0.2851 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4062 -0.9312 -0.9988 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6677 -1.5754 -1.8257 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6545 -0.4431 -1.5122 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5552 0.3877 -0.8808 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7586 0.7893 -1.4598 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1269 0.3791 -2.7085 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9415 0.9944 -3.5820 I 0 0 0 0 0 0 0 0 0 0 0 0 -6.2463 -0.4553 -3.3712 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0666 -0.8475 -2.8004 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6404 -0.3458 1.4069 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4311 0.8095 2.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1708 1.1540 3.2523 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1536 0.2923 3.6677 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3688 -0.8656 2.9600 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6442 -1.1691 1.8799 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5500 0.9475 0.6666 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0221 0.7898 0.8362 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6100 0.5209 3.2934 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6784 2.0308 3.2500 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0943 1.9530 2.2041 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9401 0.5408 1.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8064 -0.4349 -1.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2426 -1.1959 -2.8152 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8508 -0.9716 -2.4836 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1089 -1.3249 -1.7546 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1950 0.2768 -1.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7520 -1.5114 -1.2533 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9415 -2.0648 0.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6845 0.2669 -0.8844 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7884 0.8912 0.7544 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3562 -1.4465 1.5552 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3304 -2.0568 -0.1143 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2936 0.7567 0.1002 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3950 1.4415 -0.8997 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5600 -0.7709 -4.3676 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3908 -1.5138 -3.3501 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6885 1.5019 1.8160 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9537 2.0765 3.7665 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7711 0.5305 4.5614 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1611 -1.5278 3.3202 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3576 1.6311 -0.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1260 1.4355 1.5755 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4354 1.8287 0.9247 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1897 0.2194 1.7647 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 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 2 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 15 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 12 31 1 0 31 32 1 0 8 3 1 0 32 9 1 0 24 18 1 0 30 25 1 0 1 33 1 0 1 34 1 0 1 35 1 0 4 36 1 0 5 37 1 0 6 38 1 0 7 39 1 0 10 40 1 0 10 41 1 0 11 42 1 0 11 43 1 0 13 44 1 0 13 45 1 0 14 46 1 0 14 47 1 0 19 48 1 0 20 49 1 0 23 50 1 0 24 51 1 0 26 52 1 0 27 53 1 0 28 54 1 0 29 55 1 0 31 56 1 0 31 57 1 0 32 58 1 0 32 59 1 0 M END