@MOLECULE 50394170 47 50 1 SMALL USER_CHARGES @ATOM 1 O1 4.2218 -1.0206 -1.5551 O.3 1 noname -0.3786 2 C1 3.8640 -1.8028 -0.3711 C.3 1 noname 0.0599 3 C2 4.5645 0.4010 -1.4664 C.3 1 noname 0.0599 4 C3 3.1235 -1.0073 0.7447 C.3 1 noname 0.0281 5 C4 4.3337 1.0694 -0.0855 C.3 1 noname 0.0281 6 N1 3.1905 0.4183 0.5008 N.3 1 noname -0.0954 7 C5 2.1041 1.2059 0.6773 C.2 1 noname 0.0327 8 N2 1.3283 1.5735 -0.4028 N.2 1 noname -0.2568 9 C6 1.7993 1.7759 1.9369 C.2 1 noname -0.0083 10 C7 0.2821 2.4612 -0.4185 C.2 1 noname 0.0004 11 C8 0.7223 2.7262 2.0290 C.2 1 noname -0.0140 12 C9 -0.0130 3.0547 0.8347 C.2 1 noname -0.0330 13 C10 0.3816 3.3521 3.2919 C.2 1 noname 0.0290 14 N3 -0.6579 4.2735 3.3413 N.2 1 noname -0.2202 15 C11 1.0874 3.0474 4.5067 C.2 1 noname -0.0161 16 C12 -1.0813 4.9289 4.4659 C.2 1 noname 0.0891 17 C13 0.6654 3.7121 5.6725 C.2 1 noname 0.0129 18 N4 -0.3762 4.5993 5.5904 N.2 1 noname -0.2331 19 N5 -2.0908 5.8101 4.4651 N.3 1 noname 0.0300 20 C14 -3.2433 5.1691 4.7025 C.2 1 noname -0.0324 21 C15 -4.4370 5.8798 4.7495 C.2 1 noname -0.0607 22 C16 -3.2453 3.7935 4.9018 C.2 1 noname -0.0641 23 C17 -5.6325 5.2149 4.9957 C.2 1 noname -0.0599 24 C18 -4.4408 3.1285 5.1480 C.2 1 noname -0.0643 25 C19 -5.6345 3.8393 5.1950 C.2 1 noname -0.0857 26 C20 -6.8863 5.9614 5.0450 C.3 1 noname -0.0016 27 H1 3.1631 -2.5502 -0.7429 H 1 noname 0.0580 28 H2 4.8216 -2.1137 0.0466 H 1 noname 0.0580 29 H3 5.6388 0.4293 -1.6487 H 1 noname 0.0580 30 H4 3.8805 0.8853 -2.1633 H 1 noname 0.0580 31 H5 2.0642 -1.2565 0.6824 H 1 noname 0.0459 32 H6 3.6658 -1.1615 1.6775 H 1 noname 0.0459 33 H7 5.1806 0.8349 0.5594 H 1 noname 0.0459 34 H8 4.0424 2.1073 -0.2468 H 1 noname 0.0459 35 H9 2.3796 1.4900 2.8142 H 1 noname 0.0663 36 H10 -0.2623 2.6746 -1.3384 H 1 noname 0.0840 37 H11 -0.8247 3.7808 0.8811 H 1 noname 0.0645 38 H12 1.9136 2.3374 4.5425 H 1 noname 0.0661 39 H13 1.1440 3.5402 6.6365 H 1 noname 0.0841 40 H14 -1.9974 6.8037 4.3097 H 1 noname 0.1373 41 H15 -4.4355 6.9586 4.5932 H 1 noname 0.0642 42 H16 -2.3092 3.2361 4.8649 H 1 noname 0.0639 43 H17 -4.4423 2.0498 5.3042 H 1 noname 0.0623 44 H18 -6.5720 3.3178 5.3880 H 1 noname 0.0625 45 H19 -7.1685 6.1294 6.0844 H 1 noname 0.0279 46 H20 -6.7579 6.9208 4.5438 H 1 noname 0.0279 47 H21 -7.6685 5.3914 4.5438 H 1 noname 0.0279 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 6 1 7 6 7 1 8 7 8 2 9 7 9 1 10 8 10 1 11 9 11 2 12 10 12 2 13 11 13 1 14 11 12 1 15 13 14 2 16 13 15 1 17 14 16 1 18 15 17 2 19 16 18 2 20 16 19 1 21 17 18 1 22 19 20 1 23 20 21 2 24 20 22 1 25 21 23 1 26 22 24 2 27 23 25 2 28 23 26 1 29 24 25 1 30 2 27 1 31 2 28 1 32 3 29 1 33 3 30 1 34 4 31 1 35 4 32 1 36 5 33 1 37 5 34 1 38 9 35 1 39 10 36 1 40 12 37 1 41 15 38 1 42 17 39 1 43 19 40 1 44 21 41 1 45 22 42 1 46 24 43 1 47 25 44 1 48 26 45 1 49 26 46 1 50 26 47 1 @SUBSTRUCTURE 1 noname 1