HMDB0061476 RDKit 3D PE(DiMe(11,3)/MonoMe(11,3)) 132133 0 0 0 0 0 0 0 0999 V2000 13.1944 -4.7978 1.7759 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8665 -3.5085 1.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8170 -2.4341 1.5712 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5435 -1.1351 0.8914 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1602 -0.7495 -0.2899 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6818 0.4925 -0.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9747 1.3812 -1.7731 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7729 0.8090 0.3817 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9899 2.0862 0.4364 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8583 1.9845 -0.5654 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9240 0.8199 -0.2106 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8560 0.8057 -1.2528 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8048 -0.2647 -1.0575 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0897 -0.0801 0.2741 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4232 1.2278 0.3885 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3964 1.6528 -0.5579 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1043 0.9944 -0.7146 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1030 -0.4393 -1.1375 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6340 -0.8630 -1.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3115 -2.0190 -1.5950 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6555 0.0763 -1.0789 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2666 -0.1227 -1.1669 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3835 0.8414 -2.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7590 0.6741 -2.2019 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4400 -0.4378 -2.5791 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8248 -1.4749 -2.8889 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9547 -0.3797 -2.6155 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4824 0.9167 -2.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2722 1.3121 -0.7367 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9234 0.8123 0.4572 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0982 -0.6201 0.7369 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2317 -1.2408 -0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5456 -0.5951 0.4354 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7470 -1.1987 -0.2926 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8653 -2.6584 -0.0661 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0224 -3.2604 -0.7841 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3067 -2.6389 -0.3425 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1078 -3.0908 0.5877 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.1687 -2.3511 0.7848 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2547 -2.6207 1.7879 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0889 -1.8609 3.0657 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0853 -0.3658 2.9416 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0933 -1.2943 -0.0888 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0555 -0.1949 -0.2743 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9015 -1.4835 -0.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4830 -0.5554 -1.8912 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2684 0.1474 0.2471 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0547 1.4657 0.6168 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5245 1.7266 2.1800 P 0 0 0 0 0 5 0 0 0 0 0 0 -1.8626 1.0806 2.4267 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5437 1.0366 3.3281 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5776 3.3850 2.5383 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4103 4.0729 1.8305 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3723 5.5472 2.1415 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9097 6.1168 1.7834 N 0 0 0 0 0 0 0 0 0 0 0 0 12.7309 -0.1633 1.2365 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2959 -4.8924 1.9432 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6504 -4.8591 2.7239 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9070 -5.6719 1.1591 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9773 -3.6422 -0.0332 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8207 -3.2580 1.2698 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8715 -2.7510 1.4495 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6421 -2.3569 2.6645 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8916 -1.2834 -0.8809 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3671 1.0791 -2.6669 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6616 2.4198 -1.5345 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0588 1.3899 -2.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5410 2.2094 1.4511 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6429 2.9280 0.2142 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3482 1.7462 -1.5573 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3154 2.9235 -0.6896 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5634 0.9795 0.8048 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5494 -0.1004 -0.3325 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3718 1.7972 -1.3372 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3287 0.6105 -2.2365 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1904 -1.2804 -1.0918 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0503 -0.1359 -1.8512 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -0.9356 0.4578 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8729 -0.1176 1.0996 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0586 1.2977 1.4784 H 0 0 0 0 0 0 0 0 0 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47 1 0 47 48 1 0 48 49 1 0 49 50 2 0 49 51 1 0 49 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 8 56 1 0 56 4 1 0 45 37 2 0 1 57 1 0 1 58 1 0 1 59 1 0 2 60 1 0 2 61 1 0 3 62 1 0 3 63 1 0 5 64 1 0 7 65 1 0 7 66 1 0 7 67 1 0 9 68 1 0 9 69 1 0 10 70 1 0 10 71 1 0 11 72 1 0 11 73 1 0 12 74 1 0 12 75 1 0 13 76 1 0 13 77 1 0 14 78 1 0 14 79 1 0 15 80 1 0 15 81 1 0 16 82 1 0 16 83 1 0 17 84 1 0 17 85 1 0 18 86 1 0 18 87 1 0 22 88 1 6 23 89 1 0 23 90 1 0 27 91 1 0 27 92 1 0 28 93 1 0 28 94 1 0 29 95 1 0 29 96 1 0 30 97 1 0 30 98 1 0 31 99 1 0 31100 1 0 32101 1 0 32102 1 0 33103 1 0 33104 1 0 34105 1 0 34106 1 0 35107 1 0 35108 1 0 36109 1 0 36110 1 0 40111 1 0 40112 1 0 41113 1 0 41114 1 0 42115 1 0 42116 1 0 42117 1 0 44118 1 0 44119 1 0 44120 1 0 46121 1 0 46122 1 0 46123 1 0 47124 1 0 47125 1 0 51126 1 0 53127 1 0 53128 1 0 54129 1 0 54130 1 0 55131 1 0 55132 1 0 M END