@MOLECULE 119026191 48 52 1 SMALL USER_CHARGES @ATOM 1 O1 -1.6842 -2.5827 0.7740 O.2 1 noname -0.2923 2 O2 -3.6805 -6.5997 -1.1268 O.3 1 noname -0.3786 3 N1 1.1429 -2.6510 2.3272 N.3 1 noname -0.2978 4 N2 -2.0682 -4.1723 -0.9170 N.3 1 noname -0.0644 5 N3 1.4989 -7.0671 6.0602 N.3 1 noname -0.0863 6 C1 0.4226 -3.8417 2.8599 C.3 1 noname 0.0390 7 C2 0.6763 -5.0657 2.0225 C.2 1 noname -0.0338 8 C3 0.7658 -3.8843 4.3758 C.3 1 noname 0.0279 9 C4 0.3813 -3.6030 0.0438 C.3 1 noname 0.0643 10 C5 1.0000 -2.4145 0.8584 C.3 1 noname 0.0132 11 C6 0.9195 -6.3199 2.6081 C.2 1 noname -0.0209 12 C7 1.0278 -5.2437 4.8652 C.2 1 noname -0.0316 13 C8 0.6678 -4.8818 0.6868 C.2 1 noname -0.0507 14 C9 1.0890 -6.3179 4.0186 C.2 1 noname -0.0232 15 C10 -1.1687 -3.4159 -0.0022 C.2 1 noname 0.0473 16 C11 1.3757 -7.4523 4.7747 C.2 1 noname -0.0867 17 C12 0.7176 -1.4575 3.0567 C.3 1 noname -0.0127 18 C13 1.2953 -5.7288 6.1449 C.2 1 noname -0.1250 19 C14 1.0178 -7.5994 1.9725 C.2 1 noname -0.0415 20 C15 1.4912 -8.7124 4.1387 C.2 1 noname -0.0440 21 C16 -3.3592 -4.3120 -0.1622 C.3 1 noname 0.0294 22 C17 -1.5399 -5.4498 -1.5685 C.3 1 noname 0.0294 23 C18 1.2984 -8.7842 2.7265 C.2 1 noname -0.0472 24 C19 -4.3506 -5.3913 -0.6762 C.3 1 noname 0.0600 25 C20 -2.6622 -6.3642 -2.1494 C.3 1 noname 0.0600 26 H1 -0.6480 -3.6348 2.8176 H 1 noname 0.0521 27 H2 -0.0524 -3.4443 4.9461 H 1 noname 0.0336 28 H3 1.6538 -3.2937 4.6007 H 1 noname 0.0336 29 H4 0.7634 -3.5543 -0.9779 H 1 noname 0.0454 30 H5 0.4100 -1.5134 0.6912 H 1 noname 0.0441 31 H6 2.0010 -2.1833 0.4942 H 1 noname 0.0441 32 H7 0.8676 -5.6598 0.1081 H 1 noname 0.0588 33 H8 1.2445 -0.5865 2.6671 H 1 noname 0.0394 34 H9 -0.3562 -1.3186 2.9315 H 1 noname 0.0394 35 H10 0.9475 -1.5776 4.1154 H 1 noname 0.0394 36 H11 1.3316 -5.1722 6.9989 H 1 noname 0.0792 37 H12 0.8854 -7.6682 0.9635 H 1 noname 0.0629 38 H13 1.7009 -7.6534 6.8060 H 1 noname 0.1522 39 H14 1.7075 -9.5506 4.6783 H 1 noname 0.0642 40 H15 -3.8627 -3.3461 -0.1216 H 1 noname 0.0459 41 H16 -3.0727 -4.5303 0.8666 H 1 noname 0.0459 42 H17 -0.9527 -6.0119 -0.8424 H 1 noname 0.0459 43 H18 -0.7971 -5.2009 -2.3265 H 1 noname 0.0459 44 H19 1.3609 -9.6846 2.2513 H 1 noname 0.0623 45 H20 -5.0577 -5.6413 0.1147 H 1 noname 0.0580 46 H21 -4.8494 -4.9674 -1.5478 H 1 noname 0.0580 47 H22 -3.1184 -5.8768 -3.0110 H 1 noname 0.0580 48 H23 -2.2091 -7.3002 -2.4763 H 1 noname 0.0580 @BOND 1 1 15 2 2 2 24 1 3 2 25 1 4 3 6 1 5 3 10 1 6 3 17 1 7 4 15 1 8 4 21 1 9 4 22 1 10 5 16 1 11 5 18 1 12 5 38 1 13 6 7 1 14 6 8 1 15 6 26 1 16 7 11 1 17 7 13 2 18 8 12 1 19 8 27 1 20 8 28 1 21 9 10 1 22 9 13 1 23 9 15 1 24 9 29 1 25 10 30 1 26 10 31 1 27 11 14 2 28 11 19 1 29 12 14 1 30 12 18 2 31 13 32 1 32 14 16 1 33 16 20 2 34 17 33 1 35 17 34 1 36 17 35 1 37 18 36 1 38 19 23 2 39 19 37 1 40 20 23 1 41 20 39 1 42 21 24 1 43 21 40 1 44 21 41 1 45 22 25 1 46 22 42 1 47 22 43 1 48 23 44 1 49 24 45 1 50 24 46 1 51 25 47 1 52 25 48 1 @SUBSTRUCTURE 1 noname 1