@MOLECULE 71353914 64 63 1 SMALL USER_CHARGES @ATOM 1 O1 -2.7295 2.0085 0.3096 O.2 1 noname -0.2969 2 N1 -1.9265 0.1048 -0.5646 N.3 1 noname -0.0805 3 N2 -4.3601 -4.8806 1.8866 N.2 1 noname -0.2691 4 N3 -5.2171 -6.7369 2.7987 N.3 1 noname -0.1203 5 N4 -4.7920 -7.8839 3.3505 N.3 1 noname -0.2360 6 C1 5.4824 -0.1133 -1.0641 C.3 1 noname -0.0533 7 C2 6.8977 0.4438 -0.8983 C.3 1 noname -0.0533 8 C3 4.4674 0.9148 -0.5602 C.3 1 noname -0.0533 9 C4 7.9127 -0.5843 -1.4021 C.3 1 noname -0.0533 10 C5 3.0521 0.3577 -0.7260 C.3 1 noname -0.0533 11 C6 9.3280 -0.0272 -1.2364 C.3 1 noname -0.0533 12 C7 2.0371 1.3858 -0.2221 C.3 1 noname -0.0528 13 C8 10.3430 -1.0553 -1.7402 C.3 1 noname -0.0533 14 C9 0.6218 0.8287 -0.3879 C.3 1 noname -0.0450 15 C10 11.7583 -0.4983 -1.5744 C.3 1 noname -0.0535 16 C11 -0.3931 1.8568 0.1160 C.3 1 noname 0.0212 17 C12 12.7732 -1.5263 -2.0783 C.3 1 noname -0.0561 18 C13 -1.7437 1.3252 -0.0422 C.2 1 noname 0.0372 19 C14 14.1885 -0.9693 -1.9125 C.3 1 noname -0.0654 20 C15 -3.0384 -0.6696 -0.1748 C.3 1 noname 0.0027 21 C16 -2.5538 -1.9773 0.4543 C.3 1 noname -0.0384 22 C17 -3.7604 -2.8177 0.8773 C.3 1 noname -0.0322 23 C18 -3.2758 -4.1254 1.5065 C.3 1 noname 0.0402 24 C19 -4.1840 -6.0174 2.4365 C.2 1 noname -0.0646 25 H1 5.2953 -0.3225 -2.1173 H 1 noname 0.0266 26 H2 5.3842 -1.0333 -0.4879 H 1 noname 0.0266 27 H3 6.9959 1.3638 -1.4745 H 1 noname 0.0266 28 H4 7.0848 0.6530 0.1550 H 1 noname 0.0266 29 H5 4.5656 1.8348 -1.1364 H 1 noname 0.0266 30 H6 4.6545 1.1240 0.4930 H 1 noname 0.0266 31 H7 7.7256 -0.7935 -2.4554 H 1 noname 0.0266 32 H8 7.8145 -1.5043 -0.8259 H 1 noname 0.0266 33 H9 2.8650 0.1485 -1.7792 H 1 noname 0.0266 34 H10 2.9540 -0.5623 -0.1498 H 1 noname 0.0266 35 H11 9.4261 0.8928 -1.8126 H 1 noname 0.0266 36 H12 9.5151 0.1820 -0.1831 H 1 noname 0.0266 37 H13 2.1353 2.3058 -0.7983 H 1 noname 0.0267 38 H14 2.2242 1.5950 0.8311 H 1 noname 0.0267 39 H15 10.1559 -1.2645 -2.7935 H 1 noname 0.0266 40 H16 10.2448 -1.9753 -1.1640 H 1 noname 0.0266 41 H17 0.4348 0.6195 -1.4411 H 1 noname 0.0271 42 H18 0.5237 -0.0913 0.1883 H 1 noname 0.0271 43 H19 11.8564 0.4218 -2.1506 H 1 noname 0.0266 44 H20 11.9453 -0.2890 -0.5212 H 1 noname 0.0266 45 H21 -0.2950 2.7768 -0.4603 H 1 noname 0.0361 46 H22 -0.2061 2.0660 1.1692 H 1 noname 0.0361 47 H23 12.5862 -1.7355 -3.1315 H 1 noname 0.0264 48 H24 12.6751 -2.4463 -1.5021 H 1 noname 0.0264 49 H25 14.9116 -1.7017 -2.2715 H 1 noname 0.0230 50 H26 14.2867 -0.0492 -2.4887 H 1 noname 0.0230 51 H27 14.3756 -0.7600 -0.8593 H 1 noname 0.0230 52 H28 -3.6507 -0.8919 -1.0488 H 1 noname 0.0432 53 H29 -3.6310 -0.1143 0.5523 H 1 noname 0.0432 54 H30 -1.2938 -0.2458 -1.2109 H 1 noname 0.1309 55 H31 -1.9612 -2.5326 -0.2727 H 1 noname 0.0280 56 H32 -1.9415 -1.7551 1.3283 H 1 noname 0.0280 57 H33 -4.3727 -3.0399 0.0034 H 1 noname 0.0286 58 H34 -4.3530 -2.2624 1.6044 H 1 noname 0.0286 59 H35 -2.6832 -4.6807 0.7794 H 1 noname 0.0514 60 H36 -2.6635 -3.9031 2.3804 H 1 noname 0.0514 61 H37 -3.2666 -6.3563 2.5898 H 1 noname 0.0979 62 H38 -5.7620 -6.9347 2.0209 H 1 noname 0.1481 63 H39 -5.5980 -8.4452 3.6330 H 1 noname 0.1377 64 H40 -4.2364 -8.4045 2.6688 H 1 noname 0.1377 @BOND 1 1 18 2 2 2 18 1 3 2 20 1 4 2 54 1 5 3 23 1 6 3 24 2 7 4 5 1 8 4 24 1 9 4 62 1 10 5 63 1 11 5 64 1 12 6 7 1 13 6 8 1 14 6 25 1 15 6 26 1 16 7 9 1 17 7 27 1 18 7 28 1 19 8 10 1 20 8 29 1 21 8 30 1 22 9 11 1 23 9 31 1 24 9 32 1 25 10 12 1 26 10 33 1 27 10 34 1 28 11 13 1 29 11 35 1 30 11 36 1 31 12 14 1 32 12 37 1 33 12 38 1 34 13 15 1 35 13 39 1 36 13 40 1 37 14 16 1 38 14 41 1 39 14 42 1 40 15 17 1 41 15 43 1 42 15 44 1 43 16 18 1 44 16 45 1 45 16 46 1 46 17 19 1 47 17 47 1 48 17 48 1 49 19 49 1 50 19 50 1 51 19 51 1 52 20 21 1 53 20 52 1 54 20 53 1 55 21 22 1 56 21 55 1 57 21 56 1 58 22 23 1 59 22 57 1 60 22 58 1 61 23 59 1 62 23 60 1 63 24 61 1 @SUBSTRUCTURE 1 noname 1