@MOLECULE DB01876 40 43 1 SMALL USER_CHARGES @ATOM 1 O1 2.6469 2.6709 2.1140 O.2 1 noname -0.2642 2 C1 2.7870 2.3026 0.9278 C.2 1 noname 0.1141 3 C2 1.7037 1.6670 0.1786 C.2 1 noname 0.0060 4 C3 4.0558 2.4820 0.1958 C.2 1 noname 0.0048 5 N1 0.4607 2.1785 0.0365 N.2 1 noname -0.1923 6 N2 1.8350 0.4499 -0.3808 N.3 1 noname 0.0128 7 N3 5.1294 3.0212 0.8000 N.2 1 noname -0.1915 8 N4 4.3373 2.1515 -1.0848 N.3 1 noname 0.0074 9 C4 -0.2372 1.2301 -0.5975 C.2 1 noname 0.0194 10 C5 0.6299 0.1475 -0.8709 C.2 1 noname -0.0275 11 C6 6.1178 3.0458 -0.1002 C.2 1 noname 0.0265 12 C7 5.6115 2.5077 -1.3042 C.2 1 noname -0.0337 13 C8 -1.6137 1.2026 -0.9579 C.2 1 noname -0.0021 14 C9 0.2005 -1.0303 -1.5345 C.2 1 noname -0.0088 15 C10 7.4939 3.3585 0.0721 C.2 1 noname 0.0139 16 C11 6.4436 2.2828 -2.4354 C.2 1 noname -0.0228 17 C12 -2.0634 0.0250 -1.6287 C.2 1 noname -0.0212 18 C13 -1.1766 -1.0654 -1.9139 C.2 1 noname -0.0126 19 C14 8.3685 3.0742 -1.0353 C.2 1 noname -0.0082 20 C15 7.8476 2.5563 -2.2760 C.2 1 noname -0.0230 21 C16 -1.6583 -2.1600 -2.5615 C.2 1 noname -0.0746 22 C17 9.7042 3.2971 -0.9096 C.2 1 noname -0.0741 23 N5 -2.8846 -2.2078 -2.9072 N.2 1 noname -0.2743 24 N6 -0.8624 -3.1652 -2.8301 N.3 1 noname -0.1372 25 N7 10.4866 3.0482 -1.8850 N.2 1 noname -0.2743 26 N8 10.1869 3.7674 0.2137 N.3 1 noname -0.1372 27 H1 2.6678 -0.1200 -0.4239 H 1 noname 0.1544 28 H2 3.7135 1.7199 -1.7516 H 1 noname 0.1544 29 H3 -2.2829 2.0332 -0.7336 H 1 noname 0.0646 30 H4 0.8839 -1.8543 -1.7394 H 1 noname 0.0650 31 H5 7.8587 3.7928 1.0030 H 1 noname 0.0653 32 H6 6.0272 1.9198 -3.3751 H 1 noname 0.0643 33 H7 -3.1086 -0.0433 -1.9303 H 1 noname 0.0630 34 H8 8.5267 2.3684 -3.1077 H 1 noname 0.0630 35 H9 -3.4665 -2.2305 -2.0819 H 1 noname 0.1888 36 H10 -1.2413 -4.0957 -2.9336 H 1 noname 0.1257 37 H11 0.1302 -3.0097 -2.9336 H 1 noname 0.1257 38 H12 10.5769 2.0486 -1.9976 H 1 noname 0.1888 39 H13 11.1766 3.9488 0.3015 H 1 noname 0.1257 40 H14 9.5693 3.9488 0.9921 H 1 noname 0.1257 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 2 5 3 6 1 6 4 7 2 7 4 8 1 8 5 9 1 9 6 10 1 10 7 11 1 11 8 12 1 12 9 13 1 13 9 10 2 14 10 14 1 15 11 15 1 16 11 12 2 17 12 16 1 18 13 17 2 19 14 18 2 20 15 19 2 21 16 20 2 22 17 18 1 23 18 21 1 24 19 22 1 25 19 20 1 26 21 23 2 27 21 24 1 28 22 25 2 29 22 26 1 30 6 27 1 31 8 28 1 32 13 29 1 33 14 30 1 34 15 31 1 35 16 32 1 36 17 33 1 37 20 34 1 38 23 35 1 39 24 36 1 40 24 37 1 41 25 38 1 42 26 39 1 43 26 40 1 @SUBSTRUCTURE 1 noname 1