@MOLECULE DB01591 53 57 1 SMALL USER_CHARGES @ATOM 1 O1 1.9062 3.7523 -1.3108 O.2 1 noname -0.2508 2 C1 0.7838 3.7154 -1.8599 C.2 1 noname 0.0555 3 O2 -0.2118 2.7378 -1.5492 O.3 1 noname -0.1961 4 N1 0.3502 4.6853 -2.9030 N.3 1 noname -0.0199 5 C2 0.3500 1.7308 -0.7015 C.3 1 noname 0.0842 6 C3 1.3852 5.7242 -3.2636 C.3 1 noname 0.0699 7 C4 -0.2220 4.0305 -4.1274 C.3 1 noname 0.0131 8 C5 0.0227 0.2722 -1.2522 C.3 1 noname -0.0106 9 C6 -0.3006 1.8756 0.7425 C.3 1 noname 0.0256 10 C7 2.4069 5.3138 -4.2940 C.2 1 noname -0.0399 11 C8 1.6571 6.8756 -2.2342 C.2 1 noname -0.0452 12 C9 0.8266 3.4084 -5.1039 C.3 1 noname -0.0141 13 C10 0.5738 -0.8069 -0.2305 C.3 1 noname -0.0350 14 C11 -1.5481 0.0872 -1.3474 C.3 1 noname -0.0350 15 N2 -1.0766 0.6249 1.1275 N.3 1 noname -0.3006 16 C12 2.1228 4.1442 -5.1291 C.2 1 noname -0.0431 17 C13 3.5994 6.0845 -4.5457 C.2 1 noname -0.0491 18 C14 0.9241 8.0548 -2.3007 C.2 1 noname -0.0508 19 C15 2.6311 6.7171 -1.2553 C.2 1 noname -0.0508 20 C16 -0.1080 -0.5510 1.1830 C.3 1 noname -0.0013 21 C17 -2.1657 0.3573 0.0913 C.3 1 noname -0.0013 22 C18 3.0334 3.7357 -6.1525 C.2 1 noname -0.0535 23 C19 4.4835 5.6789 -5.5752 C.2 1 noname -0.0582 24 C20 1.1651 9.0753 -1.3883 C.2 1 noname -0.0589 25 C21 2.8721 7.7376 -0.3429 C.2 1 noname -0.0589 26 C22 4.1894 4.5418 -6.3598 C.2 1 noname -0.0594 27 C23 2.1391 8.9168 -0.4094 C.2 1 noname -0.0612 28 H1 1.4185 1.9437 -0.7331 H 1 noname 0.0626 29 H2 0.8571 6.3326 -3.9979 H 1 noname 0.0575 30 H3 -0.8150 3.1995 -3.7457 H 1 noname 0.0440 31 H4 -0.7061 4.8399 -4.6738 H 1 noname 0.0440 32 H5 0.4821 0.1433 -2.2322 H 1 noname 0.0331 33 H6 0.5180 1.9442 1.4589 H 1 noname 0.0457 34 H7 -1.0413 2.6730 0.6833 H 1 noname 0.0457 35 H8 1.0705 2.4194 -4.7161 H 1 noname 0.0329 36 H9 0.4217 3.5146 -6.1104 H 1 noname 0.0329 37 H10 0.2303 -1.7805 -0.5800 H 1 noname 0.0283 38 H11 1.6403 -0.6160 -0.1107 H 1 noname 0.0283 39 H12 -1.9220 0.8688 -2.0087 H 1 noname 0.0283 40 H13 -1.7322 -0.9609 -1.5838 H 1 noname 0.0283 41 H14 3.8323 6.9728 -3.9585 H 1 noname 0.0626 42 H15 0.1603 8.1791 -3.0683 H 1 noname 0.0626 43 H16 3.2059 5.7924 -1.2032 H 1 noname 0.0626 44 H17 -0.7201 -1.4247 1.4070 H 1 noname 0.0430 45 H18 0.6818 -0.2481 1.8703 H 1 noname 0.0430 46 H19 -2.7401 1.2812 0.0242 H 1 noname 0.0430 47 H20 -2.6521 -0.5651 0.4086 H 1 noname 0.0430 48 H21 2.8530 2.8435 -6.7521 H 1 noname 0.0625 49 H22 5.3954 6.2452 -5.7647 H 1 noname 0.0622 50 H23 0.5903 10.0000 -1.4404 H 1 noname 0.0622 51 H24 3.6359 7.6133 0.4247 H 1 noname 0.0622 52 H25 4.8828 4.2754 -7.1576 H 1 noname 0.0622 53 H26 2.3281 9.7170 0.3061 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 5 3 1 5 4 6 1 6 4 7 1 7 5 8 1 8 5 9 1 9 6 10 1 10 6 11 1 11 7 12 1 12 8 13 1 13 8 14 1 14 9 15 1 15 10 16 2 16 10 17 1 17 11 18 2 18 11 19 1 19 12 16 1 20 13 20 1 21 14 21 1 22 15 20 1 23 15 21 1 24 16 22 1 25 17 23 2 26 18 24 1 27 19 25 2 28 22 26 2 29 23 26 1 30 24 27 2 31 25 27 1 32 5 28 1 33 6 29 1 34 7 30 1 35 7 31 1 36 8 32 1 37 9 33 1 38 9 34 1 39 12 35 1 40 12 36 1 41 13 37 1 42 13 38 1 43 14 39 1 44 14 40 1 45 17 41 1 46 18 42 1 47 19 43 1 48 20 44 1 49 20 45 1 50 21 46 1 51 21 47 1 52 22 48 1 53 23 49 1 54 24 50 1 55 25 51 1 56 26 52 1 57 27 53 1 @SUBSTRUCTURE 1 noname 1