@MOLECULE 50389075 44 47 1 SMALL USER_CHARGES @ATOM 1 O1 5.0970 5.7178 -2.6309 O.2 1 noname -0.2904 2 C1 5.1399 4.4930 -2.3848 C.2 1 noname 0.0582 3 N1 5.7557 4.0376 -1.2432 N.3 1 noname 0.0397 4 C2 4.5578 3.5701 -3.2749 C.2 1 noname 0.0684 5 C3 5.8271 2.7074 -0.9112 C.2 1 noname -0.0088 6 C4 4.6684 2.1987 -2.8989 C.2 1 noname -0.0240 7 N2 5.2772 1.8125 -1.7467 N.2 1 noname -0.2272 8 C5 6.4809 2.1593 0.2836 C.3 1 noname 0.0569 9 N3 4.2968 1.1709 -3.6707 N.3 1 noname -0.1067 10 C6 5.5269 1.3612 1.0678 C.2 1 noname -0.0361 11 C7 2.9509 0.6292 -3.6273 C.3 1 noname 0.0281 12 C8 5.3727 0.4819 -4.3545 C.3 1 noname 0.0281 13 N4 4.7377 1.9030 2.0155 N.2 1 noname -0.2288 14 N5 5.3056 0.0384 0.9029 N.3 1 noname -0.0407 15 C9 2.9290 -0.9503 -3.7292 C.3 1 noname 0.0599 16 C10 5.4455 -0.9845 -3.8067 C.3 1 noname 0.0599 17 C11 3.9846 0.9000 2.4736 C.2 1 noname 0.0013 18 C12 4.3372 -0.2774 1.7768 C.2 1 noname -0.0488 19 O2 4.1807 -1.6573 -3.4853 O.3 1 noname -0.3786 20 C13 2.9822 0.9115 3.4854 C.2 1 noname -0.0006 21 C14 3.7165 -1.5287 2.0394 C.2 1 noname -0.0012 22 C15 2.3539 -0.3391 3.7632 C.2 1 noname -0.0103 23 C16 2.7120 -1.5341 3.0572 C.2 1 noname 0.0147 24 O3 2.0866 -2.6915 3.3603 O.3 1 noname -0.2756 25 C17 2.8022 -3.3613 4.3877 C.3 1 noname 0.0423 26 H1 6.1754 4.7118 -0.6192 H 1 noname 0.1386 27 H2 4.0581 3.8935 -4.1881 H 1 noname 0.0708 28 H3 7.2473 1.4697 -0.0702 H 1 noname 0.0422 29 H4 6.7588 3.0112 0.9042 H 1 noname 0.0422 30 H5 2.5787 0.9027 -2.6400 H 1 noname 0.0459 31 H6 2.4685 1.0256 -4.5207 H 1 noname 0.0459 32 H7 5.0774 0.4416 -5.4029 H 1 noname 0.0459 33 H8 6.2862 1.0014 -4.0651 H 1 noname 0.0459 34 H9 5.7691 -0.5862 0.2585 H 1 noname 0.1540 35 H10 2.2795 -1.3072 -2.9299 H 1 noname 0.0580 36 H11 2.7010 -1.1946 -4.7667 H 1 noname 0.0580 37 H12 5.8617 -1.5917 -4.6105 H 1 noname 0.0580 38 H13 5.9569 -0.9278 -2.8457 H 1 noname 0.0580 39 H14 2.7117 1.8243 4.0163 H 1 noname 0.0646 40 H15 3.9940 -2.4301 1.4930 H 1 noname 0.0670 41 H16 1.5827 -0.3826 4.5323 H 1 noname 0.0650 42 H17 2.7083 -4.4388 4.2528 H 1 noname 0.0535 43 H18 3.8541 -3.0796 4.3408 H 1 noname 0.0535 44 H19 2.3936 -3.0796 5.3581 H 1 noname 0.0535 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 2 7 5 8 1 8 6 9 1 9 6 7 1 10 8 10 1 11 9 11 1 12 9 12 1 13 10 13 2 14 10 14 1 15 11 15 1 16 12 16 1 17 13 17 1 18 14 18 1 19 15 19 1 20 16 19 1 21 17 20 1 22 17 18 2 23 18 21 1 24 20 22 2 25 21 23 2 26 22 23 1 27 23 24 1 28 24 25 1 29 3 26 1 30 4 27 1 31 8 28 1 32 8 29 1 33 11 30 1 34 11 31 1 35 12 32 1 36 12 33 1 37 14 34 1 38 15 35 1 39 15 36 1 40 16 37 1 41 16 38 1 42 20 39 1 43 21 40 1 44 22 41 1 45 25 42 1 46 25 43 1 47 25 44 1 @SUBSTRUCTURE 1 noname 1