@MOLECULE DB07155 43 45 1 SMALL USER_CHARGES @ATOM 1 O1 3.5040 -1.4724 -0.7416 O.2 1 noname -0.2948 2 C1 2.6186 -0.6165 -0.5269 C.2 1 noname 0.0434 3 N1 1.1679 -0.8063 -0.4400 N.3 1 noname -0.0672 4 C2 2.7843 0.8911 -0.2895 C.3 1 noname 0.0338 5 C3 0.4143 -1.7112 -1.3766 C.3 1 noname 0.0171 6 C4 0.5588 0.2088 0.4635 C.3 1 noname 0.0177 7 C5 1.5346 1.3709 0.4620 C.3 1 noname 0.0544 8 C6 0.3630 -1.1600 -2.8594 C.3 1 noname -0.0370 9 C7 -0.9469 -2.2101 -0.7999 C.3 1 noname -0.0370 10 C8 1.8171 1.7598 1.9219 C.2 1 noname 0.1312 11 C9 -0.9992 -1.2980 -3.6361 C.3 1 noname -0.0518 12 C10 -2.1768 -1.3475 -1.2132 C.3 1 noname -0.0518 13 O2 1.2334 1.1627 2.8520 O.2 1 noname -0.2744 14 N2 2.6893 2.7391 2.1976 N.3 1 noname -0.1389 15 C11 -2.2892 -1.1255 -2.7551 C.3 1 noname -0.0532 16 C12 2.9357 3.0782 3.4704 C.2 1 noname -0.0225 17 C13 3.8404 4.0939 3.7563 C.2 1 noname -0.0367 18 C14 2.2865 2.4141 4.5046 C.2 1 noname -0.0367 19 C15 4.0960 4.4457 5.0766 C.2 1 noname -0.0545 20 C16 2.5421 2.7658 5.8249 C.2 1 noname -0.0545 21 C17 3.4468 3.7816 6.1109 C.2 1 noname -0.0624 22 H1 3.6345 1.0218 0.3799 H 1 noname 0.0369 23 H2 2.7802 1.3749 -1.2662 H 1 noname 0.0369 24 H3 1.0322 -2.6087 -1.4051 H 1 noname 0.0472 25 H4 -0.3676 0.5459 -0.0014 H 1 noname 0.0443 26 H5 0.5418 -0.2157 1.4673 H 1 noname 0.0443 27 H6 1.1416 2.2555 -0.0392 H 1 noname 0.0416 28 H7 0.5286 -0.0863 -2.7706 H 1 noname 0.0282 29 H8 1.0684 -1.7759 -3.4173 H 1 noname 0.0282 30 H9 -1.1135 -3.1920 -1.2429 H 1 noname 0.0282 31 H10 -0.8650 -2.1071 0.2821 H 1 noname 0.0282 32 H11 -1.0172 -0.4704 -4.3453 H 1 noname 0.0267 33 H12 -1.0277 -2.3260 -3.9974 H 1 noname 0.0267 34 H13 -3.0559 -1.9256 -0.9284 H 1 noname 0.0267 35 H14 -2.0090 -0.3616 -0.7796 H 1 noname 0.0267 36 H15 3.1610 3.2216 1.4461 H 1 noname 0.1371 37 H16 -2.5649 -0.0765 -2.8633 H 1 noname 0.0266 38 H17 -2.9692 -1.9057 -3.0972 H 1 noname 0.0266 39 H18 4.3494 4.6147 2.9453 H 1 noname 0.0639 40 H19 1.5771 1.6175 4.2804 H 1 noname 0.0639 41 H20 4.8054 5.2422 5.3008 H 1 noname 0.0623 42 H21 2.0331 2.2451 6.6359 H 1 noname 0.0623 43 H22 3.6472 4.0574 7.1462 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 5 8 1 8 5 9 1 9 6 7 1 10 7 10 1 11 8 11 1 12 9 12 1 13 10 13 2 14 10 14 1 15 11 15 1 16 12 15 1 17 14 16 1 18 16 17 2 19 16 18 1 20 17 19 1 21 18 20 2 22 19 21 2 23 20 21 1 24 4 22 1 25 4 23 1 26 5 24 1 27 6 25 1 28 6 26 1 29 7 27 1 30 8 28 1 31 8 29 1 32 9 30 1 33 9 31 1 34 11 32 1 35 11 33 1 36 12 34 1 37 12 35 1 38 14 36 1 39 15 37 1 40 15 38 1 41 17 39 1 42 18 40 1 43 19 41 1 44 20 42 1 45 21 43 1 @SUBSTRUCTURE 1 noname 1