@MOLECULE 91617999 43 46 1 SMALL USER_CHARGES @ATOM 1 N1 -3.5392 -2.1292 -0.3232 N.3 1 noname -0.3056 2 C1 -1.8763 -0.0397 -0.1798 C.2 1 noname -0.0420 3 C2 -3.2651 0.4295 -0.2804 C.3 1 noname -0.0182 4 C3 -1.7402 -0.8795 1.0219 C.3 1 noname -0.0182 5 C4 -4.1461 -0.7952 -0.6985 C.3 1 noname 0.0017 6 C5 -2.4488 -2.2400 0.7201 C.3 1 noname 0.0017 7 C6 -0.9142 0.1189 -1.1577 C.2 1 noname -0.0292 8 C7 0.3408 -0.5806 -1.1035 C.2 1 noname -0.0315 9 C8 -1.1620 0.8430 -2.3781 C.2 1 noname -0.0315 10 C9 -4.6059 -3.0808 -0.0162 C.3 1 noname -0.0133 11 C10 0.6973 -1.5974 -2.0830 C.2 1 noname -0.0306 12 C11 -1.1513 0.1736 -3.6706 C.2 1 noname -0.0306 13 C12 1.2072 -0.3726 0.0236 C.2 1 noname -0.0446 14 C13 -1.5733 2.2210 -2.3297 C.2 1 noname -0.0446 15 C14 0.0694 -1.8694 -3.2599 C.2 1 noname -0.0407 16 C15 -0.7424 -1.0901 -3.9556 C.2 1 noname -0.0407 17 C16 -1.6273 0.8058 -4.8559 C.2 1 noname -0.0481 18 C17 1.8153 -2.4637 -1.8799 C.2 1 noname -0.0481 19 C18 -2.0245 2.8475 -3.5352 C.2 1 noname -0.0592 20 C19 2.3480 -1.2193 0.1866 C.2 1 noname -0.0592 21 C20 -2.0697 2.1469 -4.7752 C.2 1 noname -0.0577 22 C21 2.6326 -2.2649 -0.7400 C.2 1 noname -0.0577 23 H1 -2.2327 -0.3922 1.8634 H 1 noname 0.0326 24 H2 -0.6991 -1.1169 1.2407 H 1 noname 0.0326 25 H3 -3.5947 0.7998 0.6903 H 1 noname 0.0326 26 H4 -3.3882 1.1773 -1.0638 H 1 noname 0.0326 27 H5 -2.8675 -2.6440 1.6418 H 1 noname 0.0433 28 H6 -1.7406 -2.9825 0.3522 H 1 noname 0.0433 29 H7 -5.1331 -0.7045 -0.2447 H 1 noname 0.0433 30 H8 -4.3047 -0.8185 -1.7766 H 1 noname 0.0433 31 H9 -4.1686 -4.0419 0.2541 H 1 noname 0.0394 32 H10 -5.2445 -3.2053 -0.8908 H 1 noname 0.0394 33 H11 -5.1998 -2.7046 0.8168 H 1 noname 0.0394 34 H12 -1.5440 2.7416 -1.4530 H 1 noname 0.0629 35 H13 1.0114 0.3677 0.6974 H 1 noname 0.0629 36 H14 0.2424 -2.7651 -3.6445 H 1 noname 0.0629 37 H15 -1.0985 -1.4788 -4.7936 H 1 noname 0.0629 38 H16 2.0210 -3.2110 -2.5430 H 1 noname 0.0629 39 H17 -1.6484 0.3023 -5.7427 H 1 noname 0.0629 40 H18 -2.3219 3.8227 -3.5058 H 1 noname 0.0622 41 H19 2.9703 -1.0724 0.9813 H 1 noname 0.0622 42 H20 -2.4233 2.6152 -5.6095 H 1 noname 0.0622 43 H21 3.4333 -2.8764 -0.5805 H 1 noname 0.0622 @BOND 1 1 5 1 2 1 6 1 3 1 10 1 4 2 3 1 5 2 4 1 6 2 7 2 7 3 5 1 8 3 25 1 9 3 26 1 10 4 6 1 11 4 23 1 12 4 24 1 13 5 29 1 14 5 30 1 15 6 27 1 16 6 28 1 17 7 8 1 18 7 9 1 19 8 11 1 20 8 13 2 21 9 12 1 22 9 14 2 23 10 31 1 24 10 32 1 25 10 33 1 26 11 15 1 27 11 18 2 28 12 16 1 29 12 17 2 30 13 20 1 31 13 35 1 32 14 19 1 33 14 34 1 34 15 16 2 35 15 36 1 36 16 37 1 37 17 21 1 38 17 39 1 39 18 22 1 40 18 38 1 41 19 21 2 42 19 40 1 43 20 22 2 44 20 41 1 45 21 42 1 46 22 43 1 @SUBSTRUCTURE 1 noname 1