@MOLECULE DB07015 46 49 1 SMALL USER_CHARGES @ATOM 1 O1 2.1655 1.9776 1.0207 O.2 1 noname -0.2823 2 C1 3.0959 2.7362 1.3690 C.2 1 noname 0.0505 3 N1 4.5040 2.2518 1.4064 N.3 1 noname -0.0555 4 C2 2.8303 4.1251 1.7513 C.2 1 noname 0.0654 5 C3 4.4698 0.8839 0.8422 C.3 1 noname 0.0222 6 C4 5.4330 2.9928 0.5233 C.3 1 noname 0.0189 7 N2 3.4598 5.1277 1.0842 N.2 1 noname -0.1969 8 C5 1.8930 4.4278 2.7624 C.2 1 noname 0.0568 9 C6 4.7551 0.9912 -0.6616 C.3 1 noname 0.0298 10 C7 5.7270 2.1694 -0.7360 C.3 1 noname 0.0624 11 C8 3.2671 6.4440 1.3321 C.2 1 noname 0.0623 12 N3 1.6698 5.7498 3.0099 N.2 1 noname -0.2206 13 N4 5.2011 -0.2732 -1.2581 N.3 1 noname -0.3258 14 C9 7.2037 1.7532 -0.6117 C.2 1 noname 0.0449 15 C10 2.2998 6.7647 2.3502 C.2 1 noname 0.0710 16 C11 3.9821 7.4413 0.6203 C.2 1 noname -0.0050 17 O2 7.5601 0.9302 0.2591 O.2 1 noname -0.2934 18 N5 8.2003 2.3457 -1.5441 N.3 1 noname -0.0683 19 C12 2.0171 8.1270 2.6558 C.2 1 noname -0.0056 20 C13 3.6944 8.7971 0.9441 C.2 1 noname -0.0506 21 C14 9.5045 1.8100 -1.1264 C.3 1 noname 0.0058 22 C15 8.3687 3.8108 -1.4256 C.3 1 noname 0.0058 23 C16 2.7264 9.1347 1.9402 C.2 1 noname -0.0483 24 C17 10.0536 2.7769 -0.0402 C.3 1 noname -0.0387 25 C18 9.5342 4.1439 -0.4739 C.3 1 noname -0.0387 26 H1 5.2960 0.3390 1.2990 H 1 noname 0.0452 27 H2 3.4477 0.5244 0.9616 H 1 noname 0.0452 28 H3 4.8984 3.8885 0.2069 H 1 noname 0.0444 29 H4 6.3678 3.0829 1.0766 H 1 noname 0.0444 30 H5 1.3599 3.6668 3.3324 H 1 noname 0.0864 31 H6 3.8853 1.1397 -1.3014 H 1 noname 0.0484 32 H7 5.5886 2.6748 -1.6917 H 1 noname 0.0427 33 H8 4.5298 -0.9993 -1.4633 H 1 noname 0.1187 34 H9 6.1795 -0.4173 -1.4633 H 1 noname 0.1187 35 H10 4.7179 7.1783 -0.1397 H 1 noname 0.0646 36 H11 1.2802 8.3905 3.4144 H 1 noname 0.0646 37 H12 4.2251 9.5915 0.4194 H 1 noname 0.0623 38 H13 9.3073 0.8459 -0.6577 H 1 noname 0.0435 39 H14 10.1567 1.8692 -1.9978 H 1 noname 0.0435 40 H15 8.6520 4.1590 -2.4188 H 1 noname 0.0435 41 H16 7.4547 4.1786 -0.9593 H 1 noname 0.0435 42 H17 2.5247 10.1833 2.1590 H 1 noname 0.0623 43 H18 9.5793 2.5284 0.9092 H 1 noname 0.0280 44 H19 11.1406 2.7958 -0.1179 H 1 noname 0.0280 45 H20 10.3182 4.6292 -1.0551 H 1 noname 0.0280 46 H21 9.1225 4.6385 0.4059 H 1 noname 0.0280 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 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 2 12 9 13 1 13 9 10 1 14 10 14 1 15 11 15 1 16 11 16 2 17 12 15 1 18 14 17 2 19 14 18 1 20 15 19 2 21 16 20 1 22 18 21 1 23 18 22 1 24 19 23 1 25 20 23 2 26 21 24 1 27 22 25 1 28 24 25 1 29 5 26 1 30 5 27 1 31 6 28 1 32 6 29 1 33 8 30 1 34 9 31 1 35 10 32 1 36 13 33 1 37 13 34 1 38 16 35 1 39 19 36 1 40 20 37 1 41 21 38 1 42 21 39 1 43 22 40 1 44 22 41 1 45 23 42 1 46 24 43 1 47 24 44 1 48 25 45 1 49 25 46 1 @SUBSTRUCTURE 1 noname 1