HMDB0061491 RDKit 3D PE(DiMe(13,5)/DiMe(13,5)) 159160 0 0 0 0 0 0 0 0999 V2000 -4.3274 -3.1472 -8.6193 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9476 -4.5680 -8.7683 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6154 -5.5905 -7.9388 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5251 -5.6805 -6.5104 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9861 -4.8609 -5.4243 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6038 -3.4513 -5.3253 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4454 -2.9568 -4.9312 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4105 -1.6599 -4.9582 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2428 -0.7563 -4.5722 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4222 -0.2496 -3.2059 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4195 0.7214 -2.7283 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0181 0.4108 -2.7456 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7197 0.3262 -4.0422 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1993 -0.0385 -3.9159 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8675 0.9884 -3.0585 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3496 0.7048 -3.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7380 -0.6276 -2.4878 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2855 -0.9347 -1.0997 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8054 -2.3141 -0.6984 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3309 -2.6665 0.6995 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8207 -3.9675 1.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6389 -3.9263 2.1644 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4972 -5.1936 0.6858 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9776 -6.4211 1.1788 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4200 -6.6450 2.5912 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1475 -7.7677 3.2208 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6924 -7.9640 4.5131 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4878 -9.2207 5.3072 P 0 0 0 0 0 5 0 0 0 0 0 0 6.6191 -9.7367 4.4667 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3806 -10.4797 5.5278 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0300 -8.7559 6.8527 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3947 -7.5948 7.2886 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9145 -7.2483 8.6525 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2767 -6.0319 9.1567 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0437 -6.7399 2.4659 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0616 -5.9230 2.9053 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3719 -4.8919 3.5403 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5930 -6.1668 2.6801 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1451 -5.4754 1.4072 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3661 -4.0001 1.4467 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3720 -3.2636 2.5268 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0126 -1.8206 2.4137 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6601 -0.9238 3.4307 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1065 0.4630 3.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6502 1.5247 4.0466 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1456 1.7200 3.9313 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6335 2.8042 4.8648 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9778 4.1204 4.6116 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1780 4.6637 3.2277 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4685 5.9794 3.0609 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9586 7.1937 3.0608 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0328 8.0836 2.8895 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1445 9.5685 2.8236 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0620 9.9355 1.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1485 11.4074 1.1065 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0782 11.7436 -0.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1988 11.2724 -0.9917 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1642 7.3991 2.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5113 7.9816 2.5608 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1010 6.0470 2.8754 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9265 4.9839 2.7959 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6426 -1.2452 -5.4042 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1224 0.1376 -5.6161 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4100 -2.3618 -5.6418 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8180 -2.4078 -6.1093 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -2.5790 -9.6042 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4124 -3.0474 -8.4359 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7487 -2.5661 -7.8937 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8099 -4.6709 -8.6946 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0920 -4.8018 -9.8874 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2246 -6.5990 -8.3837 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7223 -5.6043 -8.3072 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8222 -6.8079 -6.2443 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3694 -5.8468 -6.2909 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1458 -4.9043 -5.4369 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7995 -5.3659 -4.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0427 -0.0736 -5.3742 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3738 -1.4982 -4.5199 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4001 -1.1086 -2.4418 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4620 0.1595 -3.0236 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5560 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