@MOLECULE 127441 60 64 1 SMALL USER_CHARGES @ATOM 1 O1 6.9977 0.4549 2.2097 O.2 1 noname -0.2509 2 C1 5.8047 0.7871 2.3795 C.2 1 noname 0.1315 3 N1 5.0928 1.5617 1.5131 N.3 1 noname -0.0966 4 N2 5.0601 0.4249 3.4420 N.3 1 noname -0.1028 5 C2 3.8569 1.6837 2.0479 C.2 1 noname 0.0662 6 C3 5.5298 2.1461 0.2609 C.3 1 noname 0.0261 7 C4 3.8630 0.9916 3.2640 C.2 1 noname 0.0538 8 C5 5.4621 -0.3871 4.5223 C.3 1 noname 0.0008 9 C6 2.6843 2.3392 1.6122 C.2 1 noname 0.0553 10 C7 5.8968 3.6694 0.4065 C.3 1 noname -0.0232 11 C8 6.4594 1.2425 -0.6231 C.3 1 noname -0.0232 12 C9 2.7371 0.9657 4.1051 C.2 1 noname 0.0381 13 N3 2.5369 2.9544 0.4175 N.2 1 noname -0.2122 14 C10 1.5559 2.3136 2.4848 C.2 1 noname 0.0314 15 C11 7.1181 4.1107 -0.4465 C.3 1 noname 0.0074 16 C12 7.9392 1.6381 -0.4058 C.3 1 noname 0.0074 17 N4 1.6386 1.6478 3.6720 N.2 1 noname -0.2292 18 C13 1.3648 3.5282 -0.0022 C.2 1 noname 0.0276 19 C14 0.3371 2.9433 2.1233 C.2 1 noname 0.0061 20 N5 8.2303 3.1049 -0.5391 N.3 1 noname -0.0598 21 C15 1.4037 3.8818 -1.3629 C.2 1 noname 0.0215 22 C16 0.2243 3.5656 0.8579 C.2 1 noname 0.0024 23 C17 9.4885 3.5190 -0.7416 C.2 1 noname 0.0578 24 C18 2.4390 4.5843 -1.9848 C.2 1 noname 0.0345 25 C19 0.5583 3.3883 -2.3595 C.2 1 noname -0.0506 26 O2 10.4163 2.6849 -0.8191 O.2 1 noname -0.2843 27 C20 9.7758 4.9446 -0.8717 C.3 1 noname 0.1323 28 N6 2.2681 4.3533 -3.3076 N.2 1 noname -0.2916 29 N7 1.1862 3.6616 -3.5235 N.3 1 noname -0.0118 30 O3 10.6793 5.3405 0.1497 O.3 1 noname -0.3811 31 C21 10.4031 5.2155 -2.2406 C.3 1 noname -0.0277 32 C22 8.4760 5.7409 -0.7396 C.3 1 noname -0.0277 33 C23 0.7334 3.2545 -4.7953 C.3 1 noname -0.0358 34 H1 4.5947 2.1079 -0.2979 H 1 noname 0.0477 35 H2 5.3593 -1.4365 4.2460 H 1 noname 0.0404 36 H3 6.5030 -0.1763 4.7677 H 1 noname 0.0404 37 H4 4.8347 -0.1763 5.3884 H 1 noname 0.0404 38 H5 5.0468 4.2233 0.0082 H 1 noname 0.0296 39 H6 6.1998 3.8083 1.4443 H 1 noname 0.0296 40 H7 6.3553 0.2224 -0.2534 H 1 noname 0.0296 41 H8 6.2284 1.4714 -1.6635 H 1 noname 0.0296 42 H9 2.7167 0.4365 5.0578 H 1 noname 0.0857 43 H10 6.7527 4.2187 -1.4677 H 1 noname 0.0436 44 H11 7.5561 4.9656 0.0689 H 1 noname 0.0436 45 H12 8.1681 1.3985 0.6326 H 1 noname 0.0436 46 H13 8.5012 1.1649 -1.2110 H 1 noname 0.0436 47 H14 -0.5068 2.9490 2.8131 H 1 noname 0.0646 48 H15 -0.7031 4.0536 0.5581 H 1 noname 0.0646 49 H16 3.2222 5.1904 -1.5297 H 1 noname 0.0863 50 H17 -0.4038 2.8877 -2.2502 H 1 noname 0.0816 51 H18 11.0502 4.5605 0.5689 H 1 noname 0.2115 52 H19 10.6278 4.2685 -2.7312 H 1 noname 0.0265 53 H20 9.7050 5.7856 -2.8537 H 1 noname 0.0265 54 H21 11.3232 5.7856 -2.1123 H 1 noname 0.0265 55 H22 8.2430 5.8836 0.3156 H 1 noname 0.0265 56 H23 8.5945 6.7120 -1.2202 H 1 noname 0.0265 57 H24 7.6646 5.1943 -1.2202 H 1 noname 0.0265 58 H25 0.7163 2.1657 -4.8435 H 1 noname 0.0453 59 H26 -0.2714 3.6416 -4.9642 H 1 noname 0.0453 60 H27 1.4054 3.6416 -5.5612 H 1 noname 0.0453 @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 4 8 1 8 5 9 1 9 5 7 2 10 6 10 1 11 6 11 1 12 7 12 1 13 9 13 2 14 9 14 1 15 10 15 1 16 11 16 1 17 12 17 2 18 13 18 1 19 14 19 2 20 14 17 1 21 15 20 1 22 16 20 1 23 18 21 1 24 18 22 2 25 19 22 1 26 20 23 1 27 21 24 1 28 21 25 2 29 23 26 2 30 23 27 1 31 24 28 2 32 25 29 1 33 27 30 1 34 27 31 1 35 27 32 1 36 28 29 1 37 29 33 1 38 6 34 1 39 8 35 1 40 8 36 1 41 8 37 1 42 10 38 1 43 10 39 1 44 11 40 1 45 11 41 1 46 12 42 1 47 15 43 1 48 15 44 1 49 16 45 1 50 16 46 1 51 19 47 1 52 22 48 1 53 24 49 1 54 25 50 1 55 30 51 1 56 31 52 1 57 31 53 1 58 31 54 1 59 32 55 1 60 32 56 1 61 32 57 1 62 33 58 1 63 33 59 1 64 33 60 1 @SUBSTRUCTURE 1 noname 1