@MOLECULE DB00904 41 44 1 SMALL USER_CHARGES @ATOM 1 O1 -1.7821 -2.7003 0.5648 O.2 1 noname -0.2933 2 C1 -1.0779 -1.6986 0.8160 C.2 1 noname 0.1080 3 C2 0.4082 -1.6337 0.7302 C.2 1 noname 0.0051 4 C3 -1.6037 -0.3070 1.2716 C.3 1 noname 0.0389 5 C4 1.3772 -2.5437 1.1164 C.2 1 noname -0.0139 6 C5 1.0797 -0.4724 0.2999 C.2 1 noname -0.0532 7 C6 -1.0611 0.8837 0.4013 C.3 1 noname -0.0363 8 C7 -1.2404 -0.1752 2.7825 C.3 1 noname 0.0274 9 C8 2.6120 -1.8765 0.9034 C.2 1 noname -0.0742 10 C9 1.3124 -3.8792 1.6268 C.2 1 noname -0.0344 11 N1 2.4070 -0.6341 0.4227 N.3 1 noname -0.0284 12 C10 0.3939 0.7781 -0.1468 C.3 1 noname -0.0130 13 N2 -2.1028 -0.8253 3.7390 N.3 1 noname -0.0492 14 C11 3.8581 -2.5005 1.1722 C.2 1 noname -0.0417 15 C12 2.5644 -4.5164 1.8928 C.2 1 noname -0.0532 16 C13 3.3994 0.3168 0.1080 C.3 1 noname -0.0611 17 C14 -1.8021 -0.8921 5.0433 C.2 1 noname -0.0477 18 C15 -3.3056 -1.4278 3.5686 C.2 1 noname -0.0860 19 C16 3.8116 -3.8415 1.6710 C.2 1 noname -0.0508 20 N3 -2.7770 -1.5517 5.6865 N.2 1 noname -0.2525 21 C17 -0.6041 -0.3356 5.6652 C.3 1 noname 0.0416 22 C18 -3.7292 -1.8953 4.8085 C.2 1 noname 0.0027 23 H1 -2.6835 -0.2548 1.1320 H 1 noname 0.0403 24 H2 -1.6929 0.8984 -0.4868 H 1 noname 0.0278 25 H3 -1.0442 1.7424 1.0724 H 1 noname 0.0278 26 H4 -0.2858 -0.6836 2.9186 H 1 noname 0.0480 27 H5 -1.3362 0.8808 3.0348 H 1 noname 0.0480 28 H6 0.3621 -4.3831 1.8032 H 1 noname 0.0629 29 H7 0.9614 1.5945 0.2998 H 1 noname 0.0329 30 H8 0.3194 0.6955 -1.2311 H 1 noname 0.0329 31 H9 4.8000 -1.9781 1.0047 H 1 noname 0.0642 32 H10 2.5681 -5.5381 2.2726 H 1 noname 0.0622 33 H11 3.8208 0.7205 1.0287 H 1 noname 0.0436 34 H12 4.1881 -0.1602 -0.4739 H 1 noname 0.0436 35 H13 2.9567 1.1251 -0.4739 H 1 noname 0.0436 36 H14 -3.8310 -1.5188 2.6179 H 1 noname 0.0808 37 H15 4.7460 -4.3597 1.8866 H 1 noname 0.0623 38 H16 -0.7030 -0.3815 6.7497 H 1 noname 0.0309 39 H17 0.2674 -0.9121 5.3550 H 1 noname 0.0309 40 H18 -0.4825 0.7022 5.3550 H 1 noname 0.0309 41 H19 -4.6449 -2.4353 5.0493 H 1 noname 0.0853 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 2 6 4 7 1 7 4 8 1 8 5 9 2 9 5 10 1 10 6 11 1 11 6 12 1 12 7 12 1 13 8 13 1 14 9 14 1 15 9 11 1 16 10 15 2 17 11 16 1 18 13 17 1 19 13 18 1 20 14 19 2 21 15 19 1 22 17 20 2 23 17 21 1 24 18 22 2 25 20 22 1 26 4 23 1 27 7 24 1 28 7 25 1 29 8 26 1 30 8 27 1 31 10 28 1 32 12 29 1 33 12 30 1 34 14 31 1 35 15 32 1 36 16 33 1 37 16 34 1 38 16 35 1 39 18 36 1 40 19 37 1 41 21 38 1 42 21 39 1 43 21 40 1 44 22 41 1 @SUBSTRUCTURE 1 noname 1