HMDB0069763 RDKit 3D TG(i-24:0/20:0/i-12:0) 179178 0 0 0 0 0 0 0 0999 V2000 -1.1778 -1.7941 -3.1335 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2934 -2.7854 -2.4052 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8228 -3.2613 -1.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1614 -2.3248 -0.0437 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1725 -1.4437 0.5834 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4949 -0.4082 -0.2713 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4536 0.3915 0.6234 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1912 1.4337 -0.1248 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2632 2.4417 -0.7387 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5118 3.1576 0.3376 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4428 4.1976 -0.2355 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1134 4.8872 0.9249 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1123 5.9472 0.4984 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2305 5.3860 -0.2971 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2067 6.3454 -0.8043 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0180 7.2580 -1.9164 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9161 8.1831 -2.1264 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5655 7.7143 -2.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4582 7.0754 -3.8502 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1822 5.8820 -4.1974 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0844 5.9685 -5.1048 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0148 4.6339 -3.6669 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7285 3.5016 -4.0564 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8648 2.5733 -4.9054 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5802 2.4130 -4.3370 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3000 1.5300 -4.9359 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1404 0.8679 -5.9305 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6928 1.2940 -4.5389 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2173 -0.0252 -5.0379 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7132 -0.1519 -4.8269 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 -1.5142 -5.2368 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6786 -2.5955 -4.2947 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2791 -2.3019 -2.9000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7610 -2.3313 -2.9799 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4214 -2.0222 -1.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0628 -2.9809 -0.5956 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8826 -2.6480 0.6564 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6867 -1.3179 1.2197 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4249 -0.8783 1.8323 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9990 -1.4608 3.1133 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7035 -2.8814 3.2919 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5466 -3.4397 2.5147 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3687 -4.9267 2.7782 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1700 -5.1640 4.2859 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9776 -6.6118 4.5067 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9153 -7.3844 3.8896 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4864 -7.3174 4.1123 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3746 -6.1604 3.8852 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0950 -4.9737 4.7251 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8615 -6.5444 4.0415 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6444 2.8206 -3.1608 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1946 2.2169 -1.9753 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2248 1.6279 -1.2173 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4258 1.7160 -1.6840 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1009 0.9195 0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2875 1.8494 1.2559 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2323 0.9123 2.4857 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3744 1.7288 3.7265 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4172 1.0290 5.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5524 0.1579 5.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9043 -0.9989 4.5171 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8080 -2.0183 4.3467 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3615 -3.1262 3.4554 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5819 -3.7541 4.1166 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3695 -4.2227 3.2102 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2696 -0.8306 -2.6348 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6826 -1.5976 -4.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1737 -2.2609 -3.2765 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3652 -3.7201 -3.1069 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7428 -2.4887 -2.4236 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0710 -3.9995 -0.7069 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7137 -3.9530 -1.3490 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0468 -1.6613 -0.3258 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6166 -2.9644 0.8000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6244 -0.8983 1.4732 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6169 -2.0892 1.1002 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1321 -0.8879 -1.0136 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2199 0.2568 -0.7728 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2057 -0.3806 0.9577 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9429 0.8137 1.4917 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8542 1.9611 0.6310 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8955 1.0261 -0.8877 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6002 1.9472 -1.4796 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8257 3.2071 -1.3368 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0752 2.4562 0.9723 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2425 3.6958 0.9667 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1284 3.6934 -0.9099 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1749 4.9637 -0.7849 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3356 5.4280 1.5147 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6431 4.1317 1.5113 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6156 6.8364 0.2115 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6080 6.2224 1.5164 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7616 4.6449 0.3929 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8424 4.6935 -1.1086 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6470 6.9446 0.1029 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1838 5.7519 -1.0591 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0007 7.9228 -1.9190 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2557 6.6676 -2.8817 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2198 8.9266 -2.9632 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8159 8.9326 -1.2605 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9720 8.7179 -2.6608 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9455 7.2246 -1.7552 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6621 7.8741 -4.6385 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3533 6.8445 -4.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4688 3.8946 -4.9152 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3448 1.5801 -4.9566 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7419 2.9386 -5.9437 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8620 1.4272 -3.4483 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3087 2.0814 -5.0624 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7018 -0.8889 -4.5632 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0287 -0.0883 -6.1201 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0403 0.1524 -3.8169 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2477 0.5704 -5.5122 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6761 -1.7237 -6.2321 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2250 -1.6008 -5.3983 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5988 -2.6529 -4.1823 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1435 -3.5483 -4.6151 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8769 -1.3732 -2.5132 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9545 -3.1442 -2.2513 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1910 -1.6696 -3.7769 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0515 -3.3703 -3.3343 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5228 -1.9592 -1.8575 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1108 -1.0050 -1.3336 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3730 -4.0077 -0.8957 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9895 -2.9620 -0.4384 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7581 -3.4949 1.3236 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9570 -2.6569 0.2369 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5138 -1.1860 2.0066 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9377 -0.5642 0.3933 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5602 -0.8945 1.1014 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5348 0.2449 2.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7910 -1.1522 3.8905 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0690 -0.8962 3.5029 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5759 -3.5552 3.2314 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3633 -2.9967 4.4025 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6692 -3.2916 1.4399 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5842 -2.9101 2.7849 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2871 -5.4428 2.4547 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4543 -5.3131 2.2931 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2519 -4.9685 4.7352 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5289 -4.4673 4.7692 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9979 -7.0942 4.2189 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9163 -6.8276 5.6359 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0967 -7.2992 2.7170 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1889 -8.5169 4.0477 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2697 -7.7258 5.1978 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0432 -8.1923 3.5345 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2896 -5.8863 2.7866 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0604 -4.5390 5.1368 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3540 -4.1758 4.1107 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5376 -5.2800 5.5663 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3374 -6.6502 3.0684 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9110 -7.5087 4.6095 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3801 -5.7650 4.6288 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0960 1.9401 -3.7496 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5378 3.4787 -2.8936 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1319 0.3749 0.1555 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9458 0.1847 0.1362 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4068 2.5106 1.3771 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2400 2.3633 1.1756 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8897 0.0687 2.3493 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1827 0.4801 2.4058 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4678 2.4219 3.7511 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2234 2.4741 3.6331 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3890 1.8345 5.8323 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4182 0.5223 5.1831 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3988 -0.2384 6.4214 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4760 0.7953 5.4632 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6837 -1.5825 5.1671 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5000 -0.7941 3.6207 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8987 -1.6429 3.8796 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6386 -2.4919 5.3543 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7116 -2.7277 2.4901 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7945 -4.7285 3.6242 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4535 -3.8866 5.2038 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4836 -3.1271 3.9603 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3458 -3.8487 3.3678 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5492 -5.1132 3.8592 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4286 -4.6104 2.1562 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 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 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 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 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 48 50 1 0 23 51 1 0 51 52 1 0 52 53 1 0 53 54 2 0 53 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 58 59 1 0 59 60 1 0 60 61 1 0 61 62 1 0 62 63 1 0 63 64 1 0 63 65 1 0 1 66 1 0 1 67 1 0 1 68 1 0 2 69 1 0 2 70 1 0 3 71 1 0 3 72 1 0 4 73 1 0 4 74 1 0 5 75 1 0 5 76 1 0 6 77 1 0 6 78 1 0 7 79 1 0 7 80 1 0 8 81 1 0 8 82 1 0 9 83 1 0 9 84 1 0 10 85 1 0 10 86 1 0 11 87 1 0 11 88 1 0 12 89 1 0 12 90 1 0 13 91 1 0 13 92 1 0 14 93 1 0 14 94 1 0 15 95 1 0 15 96 1 0 16 97 1 0 16 98 1 0 17 99 1 0 17100 1 0 18101 1 0 18102 1 0 19103 1 0 19104 1 0 23105 1 6 24106 1 0 24107 1 0 28108 1 0 28109 1 0 29110 1 0 29111 1 0 30112 1 0 30113 1 0 31114 1 0 31115 1 0 32116 1 0 32117 1 0 33118 1 0 33119 1 0 34120 1 0 34121 1 0 35122 1 0 35123 1 0 36124 1 0 36125 1 0 37126 1 0 37127 1 0 38128 1 0 38129 1 0 39130 1 0 39131 1 0 40132 1 0 40133 1 0 41134 1 0 41135 1 0 42136 1 0 42137 1 0 43138 1 0 43139 1 0 44140 1 0 44141 1 0 45142 1 0 45143 1 0 46144 1 0 46145 1 0 47146 1 0 47147 1 0 48148 1 0 49149 1 0 49150 1 0 49151 1 0 50152 1 0 50153 1 0 50154 1 0 51155 1 0 51156 1 0 55157 1 0 55158 1 0 56159 1 0 56160 1 0 57161 1 0 57162 1 0 58163 1 0 58164 1 0 59165 1 0 59166 1 0 60167 1 0 60168 1 0 61169 1 0 61170 1 0 62171 1 0 62172 1 0 63173 1 0 64174 1 0 64175 1 0 64176 1 0 65177 1 0 65178 1 0 65179 1 0 M END