@MOLECULE 178319 64 67 1 SMALL USER_CHARGES @ATOM 1 O1 -5.1219 -2.4452 1.9883 O.2 1 noname -0.2883 2 C1 -4.2062 -3.2944 2.0425 C.2 1 noname 0.0383 3 N1 -2.7712 -3.0006 2.1727 N.3 1 noname -0.0608 4 C2 -4.3861 -4.7593 1.9865 C.2 1 noname 0.0420 5 C3 -2.1143 -2.8815 0.8525 C.3 1 noname 0.0353 6 C4 -2.1030 -2.8509 3.4052 C.3 1 noname 0.0034 7 C5 -3.9507 -5.4033 0.7963 C.2 1 noname 0.1075 8 C6 -4.9363 -5.5249 3.0740 C.2 1 noname 0.0738 9 C7 -2.0125 -4.2159 0.0612 C.3 1 noname 0.0843 10 C8 -1.5733 -4.2101 3.8667 C.3 1 noname -0.0519 11 O2 -3.3056 -4.7775 -0.2645 O.3 1 noname -0.2253 12 N2 -4.1825 -6.7376 0.6508 N.2 1 noname -0.2069 13 N3 -5.0811 -6.8322 2.7908 N.2 1 noname -0.2357 14 C9 -5.3653 -5.1419 4.4325 C.2 1 noname -0.0272 15 C10 -1.2174 -3.9863 -1.2257 C.3 1 noname -0.0342 16 C11 -1.3207 -5.2199 0.9855 C.3 1 noname -0.0342 17 C12 -4.7721 -7.4658 1.6347 C.2 1 noname 0.1040 18 C13 -5.9535 -6.0985 5.3516 C.2 1 noname -0.0200 19 C14 -5.2044 -3.7863 4.9000 C.2 1 noname -0.0200 20 N4 -5.0892 -8.7862 1.5421 N.3 1 noname -0.0531 21 C15 -6.3763 -5.7210 6.6668 C.2 1 noname -0.0246 22 C16 -5.6114 -3.3651 6.1938 C.2 1 noname -0.0246 23 C17 -4.1024 -9.7776 1.1739 C.3 1 noname 0.0296 24 C18 -6.4020 -9.2137 1.9819 C.3 1 noname 0.0296 25 C19 -6.1951 -4.3535 7.0494 C.2 1 noname -0.0064 26 C20 -4.1922 -11.0956 2.0318 C.3 1 noname 0.0600 27 C21 -6.2204 -10.1116 3.2492 C.3 1 noname 0.0600 28 N5 -6.5928 -3.9788 8.2729 N.3 1 noname -0.1272 29 O3 -5.0949 -11.0487 3.1881 O.3 1 noname -0.3786 30 C22 -7.0123 -2.7241 8.4861 C.2 1 noname 0.0791 31 O4 -7.3833 -2.3746 9.6274 O.2 1 noname -0.2608 32 N6 -7.0340 -1.8442 7.4758 N.3 1 noname 0.0313 33 O5 -7.4409 -0.6269 7.6826 O.3 1 noname -0.3035 34 C23 -8.5657 -0.3574 6.8587 C.3 1 noname 0.0579 35 H1 -2.7672 -2.2257 0.2764 H 1 noname 0.0465 36 H2 -1.0934 -2.5731 1.0778 H 1 noname 0.0465 37 H3 -1.2489 -2.2073 3.1940 H 1 noname 0.0433 38 H4 -2.8681 -2.5270 4.1107 H 1 noname 0.0433 39 H5 -1.5601 -4.2440 4.9561 H 1 noname 0.0243 40 H6 -2.2206 -5.0004 3.4864 H 1 noname 0.0243 41 H7 -0.5620 -4.3541 3.4864 H 1 noname 0.0243 42 H8 -0.9476 -4.9478 -1.6625 H 1 noname 0.0260 43 H9 -1.8263 -3.4238 -1.9335 H 1 noname 0.0260 44 H10 -0.3120 -3.4238 -0.9980 H 1 noname 0.0260 45 H11 -1.5086 -4.9472 2.0239 H 1 noname 0.0260 46 H12 -1.7131 -6.2189 0.7955 H 1 noname 0.0260 47 H13 -0.2474 -5.2090 0.7955 H 1 noname 0.0260 48 H14 -6.0821 -7.1361 5.0436 H 1 noname 0.0630 49 H15 -4.7527 -3.0431 4.2428 H 1 noname 0.0630 50 H16 -6.8186 -6.4462 7.3498 H 1 noname 0.0639 51 H17 -5.4819 -2.3316 6.5151 H 1 noname 0.0639 52 H18 -4.3526 -10.0376 0.1453 H 1 noname 0.0459 53 H19 -3.1471 -9.3035 1.3993 H 1 noname 0.0459 54 H20 -6.9260 -8.3049 2.2779 H 1 noname 0.0459 55 H21 -6.7973 -9.8331 1.1768 H 1 noname 0.0459 56 H22 -4.6284 -11.8603 1.3891 H 1 noname 0.0580 57 H23 -3.2079 -11.2513 2.4734 H 1 noname 0.0580 58 H24 -5.9716 -9.4454 4.0752 H 1 noname 0.0580 59 H25 -7.1005 -10.7517 3.3114 H 1 noname 0.0580 60 H26 -6.5765 -4.6421 9.0344 H 1 noname 0.1385 61 H27 -6.7394 -2.1021 6.5448 H 1 noname 0.1658 62 H28 -9.4333 -0.1496 7.4850 H 1 noname 0.0551 63 H29 -8.3562 0.5075 6.2294 H 1 noname 0.0551 64 H30 -8.7709 -1.2234 6.2294 H 1 noname 0.0551 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 8 1 8 5 9 1 9 6 10 1 10 7 11 1 11 7 12 1 12 8 13 2 13 8 14 1 14 9 15 1 15 9 16 1 16 9 11 1 17 12 17 2 18 13 17 1 19 14 18 2 20 14 19 1 21 17 20 1 22 18 21 1 23 19 22 2 24 20 23 1 25 20 24 1 26 21 25 2 27 22 25 1 28 23 26 1 29 24 27 1 30 25 28 1 31 26 29 1 32 27 29 1 33 28 30 1 34 30 31 2 35 30 32 1 36 32 33 1 37 33 34 1 38 5 35 1 39 5 36 1 40 6 37 1 41 6 38 1 42 10 39 1 43 10 40 1 44 10 41 1 45 15 42 1 46 15 43 1 47 15 44 1 48 16 45 1 49 16 46 1 50 16 47 1 51 18 48 1 52 19 49 1 53 21 50 1 54 22 51 1 55 23 52 1 56 23 53 1 57 24 54 1 58 24 55 1 59 26 56 1 60 26 57 1 61 27 58 1 62 27 59 1 63 28 60 1 64 32 61 1 65 34 62 1 66 34 63 1 67 34 64 1 @SUBSTRUCTURE 1 noname 1