@MOLECULE DB02457 51 50 1 SMALL USER_CHARGES @ATOM 1 P1 3.4713 -1.3747 0.1162 P 1 noname 0.0160 2 O1 4.5041 -2.2619 -0.3526 O.2 1 noname -0.2671 3 O2 3.8306 0.0505 0.5758 O.3 1 noname -0.2144 4 C1 1.9029 -1.8852 0.1611 C.3 1 noname 0.0277 5 C2 4.4283 0.7583 -0.5005 C.3 1 noname 0.0579 6 C3 1.0151 -0.7591 0.6947 C.3 1 noname -0.0427 7 C4 4.7853 2.1743 -0.0439 C.3 1 noname -0.0290 8 C5 -0.4392 -1.2324 0.7363 C.3 1 noname -0.0526 9 C6 5.4293 2.9369 -1.2035 C.3 1 noname -0.0539 10 C7 -1.3270 -0.1063 1.2699 C.3 1 noname -0.0533 11 C8 5.7863 4.3528 -0.7470 C.3 1 noname -0.0653 12 C9 -2.7813 -0.5797 1.3115 C.3 1 noname -0.0533 13 C10 -3.6691 0.5464 1.8451 C.3 1 noname -0.0533 14 C11 -5.1234 0.0731 1.8868 C.3 1 noname -0.0533 15 C12 -6.0112 1.1992 2.4203 C.3 1 noname -0.0533 16 C13 -7.4655 0.7258 2.4620 C.3 1 noname -0.0535 17 C14 -8.3533 1.8519 2.9955 C.3 1 noname -0.0561 18 C15 -9.8076 1.3786 3.0372 C.3 1 noname -0.0654 19 H1 4.7890 -1.5809 -0.1495 H 1 noname 0.1423 20 H2 1.5731 -2.0542 -0.8639 H 1 noname 0.0390 21 H3 1.8292 -2.6864 0.8965 H 1 noname 0.0390 22 H4 5.3564 0.2292 -0.7167 H 1 noname 0.0575 23 H5 3.6540 0.8348 -1.2638 H 1 noname 0.0575 24 H6 1.3180 -0.5818 1.7267 H 1 noname 0.0274 25 H7 1.0618 0.0504 -0.0338 H 1 noname 0.0274 26 H8 3.8456 2.6787 0.1810 H 1 noname 0.0290 27 H9 5.5480 2.0730 0.7282 H 1 noname 0.0290 28 H10 -0.7421 -1.4097 -0.2956 H 1 noname 0.0267 29 H11 -0.4859 -2.0419 1.4648 H 1 noname 0.0267 30 H12 6.3690 2.4325 -1.4285 H 1 noname 0.0264 31 H13 4.6666 3.0381 -1.9757 H 1 noname 0.0264 32 H14 -1.0241 0.0710 2.3019 H 1 noname 0.0266 33 H15 -1.2803 0.7032 0.5415 H 1 noname 0.0266 34 H16 5.7961 4.3918 0.3423 H 1 noname 0.0230 35 H17 6.7715 4.6202 -1.1290 H 1 noname 0.0230 36 H18 5.0456 5.0554 -1.1290 H 1 noname 0.0230 37 H19 -3.0842 -0.7570 0.2796 H 1 noname 0.0266 38 H20 -2.8280 -1.3892 2.0400 H 1 noname 0.0266 39 H21 -3.3662 0.7237 2.8771 H 1 noname 0.0266 40 H22 -3.6224 1.3559 1.1167 H 1 noname 0.0266 41 H23 -5.4263 -0.1043 0.8548 H 1 noname 0.0266 42 H24 -5.1701 -0.7364 2.6152 H 1 noname 0.0266 43 H25 -5.7083 1.3765 3.4523 H 1 noname 0.0266 44 H26 -5.9645 2.0086 1.6919 H 1 noname 0.0266 45 H27 -7.7684 0.5485 1.4300 H 1 noname 0.0266 46 H28 -7.5122 -0.0837 3.1904 H 1 noname 0.0266 47 H29 -8.0504 2.0292 4.0275 H 1 noname 0.0264 48 H30 -8.3066 2.6614 2.2671 H 1 noname 0.0264 49 H31 -10.1264 1.2748 4.0743 H 1 noname 0.0230 50 H32 -10.4417 2.1081 2.5334 H 1 noname 0.0230 51 H33 -9.8909 0.4155 2.5334 H 1 noname 0.0230 @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 3 5 1 5 4 6 1 6 5 7 1 7 6 8 1 8 7 9 1 9 8 10 1 10 9 11 1 11 10 12 1 12 12 13 1 13 13 14 1 14 14 15 1 15 15 16 1 16 16 17 1 17 17 18 1 18 1 19 1 19 4 20 1 20 4 21 1 21 5 22 1 22 5 23 1 23 6 24 1 24 6 25 1 25 7 26 1 26 7 27 1 27 8 28 1 28 8 29 1 29 9 30 1 30 9 31 1 31 10 32 1 32 10 33 1 33 11 34 1 34 11 35 1 35 11 36 1 36 12 37 1 37 12 38 1 38 13 39 1 39 13 40 1 40 14 41 1 41 14 42 1 42 15 43 1 43 15 44 1 44 16 45 1 45 16 46 1 46 17 47 1 47 17 48 1 48 18 49 1 49 18 50 1 50 18 51 1 @SUBSTRUCTURE 1 noname 1