@MOLECULE 71312325 46 48 1 SMALL USER_CHARGES @ATOM 1 O1 -1.0990 -3.8454 -1.1749 O.3 1 noname -0.3813 2 O2 1.8946 2.3724 1.0014 O.3 1 noname -0.3698 3 O3 -0.7359 1.7948 -0.6155 O.2 1 noname -0.2751 4 O4 3.9317 1.2723 -1.2625 O.2 1 noname -0.2806 5 N1 2.2111 -0.2205 -0.3222 N.3 1 noname -0.0566 6 C1 0.7683 -0.1886 -0.6963 C.3 1 noname 0.0881 7 C2 -0.1368 -0.8869 0.3721 C.3 1 noname -0.0247 8 C3 0.6357 -0.6778 -2.1781 C.3 1 noname -0.0247 9 C4 0.2158 -2.1562 -2.3133 C.3 1 noname -0.0245 10 C5 -1.3757 -1.6375 -0.1996 C.3 1 noname -0.0245 11 C6 -1.0520 -2.4590 -1.4785 C.3 1 noname 0.0574 12 C7 0.4101 1.2980 -0.5673 C.2 1 noname 0.1801 13 C8 1.7184 2.0520 -0.3693 C.3 1 noname 0.2241 14 C9 2.8159 1.0587 -0.7411 C.2 1 noname 0.0632 15 C10 1.6793 3.2892 -1.2683 C.2 1 noname -0.0421 16 C11 2.7702 4.1493 -1.3148 C.2 1 noname -0.0497 17 C12 0.5527 3.5533 -2.0385 C.2 1 noname -0.0506 18 C13 -1.1370 -4.5931 -2.3816 C.3 1 noname 0.0359 19 C14 0.5171 4.6774 -2.8553 C.2 1 noname -0.0634 20 C15 2.7347 5.2734 -2.1316 C.2 1 noname -0.0642 21 C16 3.9535 3.8719 -0.5058 C.3 1 noname 0.0007 22 C17 1.6081 5.5375 -2.9019 C.2 1 noname -0.0674 23 C18 -0.6661 4.9548 -3.6643 C.3 1 noname -0.0032 24 H1 -0.4647 -0.1517 1.1070 H 1 noname 0.0291 25 H2 0.4866 -1.6527 0.8336 H 1 noname 0.0291 26 H3 -0.0794 -0.0472 -2.7063 H 1 noname 0.0291 27 H4 1.5765 -0.5143 -2.7038 H 1 noname 0.0291 28 H5 -2.1660 -0.9197 -0.4193 H 1 noname 0.0294 29 H6 -1.8017 -2.2888 0.5636 H 1 noname 0.0294 30 H7 0.0238 -2.3849 -3.3616 H 1 noname 0.0294 31 H8 1.0244 -2.7591 -1.9000 H 1 noname 0.0294 32 H9 -1.9052 -2.2701 -2.1300 H 1 noname 0.0602 33 H10 2.6708 -0.9523 0.1184 H 1 noname 0.1321 34 H11 1.1509 2.9343 1.3038 H 1 noname 0.2125 35 H12 -0.2479 2.9222 -2.0044 H 1 noname 0.0629 36 H13 -1.1731 -5.6573 -2.1486 H 1 noname 0.0529 37 H14 -2.0230 -4.3160 -2.9529 H 1 noname 0.0529 38 H15 -0.2443 -4.3799 -2.9694 H 1 noname 0.0529 39 H16 3.5352 5.9046 -2.1658 H 1 noname 0.0625 40 H17 4.1274 4.7012 0.1798 H 1 noname 0.0280 41 H18 3.7975 2.9559 0.0640 H 1 noname 0.0280 42 H19 4.8190 3.7515 -1.1573 H 1 noname 0.0280 43 H20 1.5820 6.3624 -3.5012 H 1 noname 0.0625 44 H21 -1.5317 5.0752 -3.0128 H 1 noname 0.0279 45 H22 -0.8400 4.1255 -4.3500 H 1 noname 0.0279 46 H23 -0.5101 5.8708 -4.2342 H 1 noname 0.0279 @BOND 1 1 11 1 2 1 18 1 3 2 13 1 4 2 34 1 5 3 12 2 6 4 14 2 7 5 6 1 8 5 14 1 9 5 33 1 10 6 7 1 11 6 8 1 12 6 12 1 13 7 10 1 14 7 24 1 15 7 25 1 16 8 9 1 17 8 26 1 18 8 27 1 19 9 11 1 20 9 30 1 21 9 31 1 22 10 11 1 23 10 28 1 24 10 29 1 25 11 32 1 26 12 13 1 27 13 14 1 28 13 15 1 29 15 16 2 30 15 17 1 31 16 20 1 32 16 21 1 33 17 19 2 34 17 35 1 35 18 36 1 36 18 37 1 37 18 38 1 38 19 22 1 39 19 23 1 40 20 22 2 41 20 39 1 42 21 40 1 43 21 41 1 44 21 42 1 45 22 43 1 46 23 44 1 47 23 45 1 48 23 46 1 @SUBSTRUCTURE 1 noname 1