@MOLECULE 72941568 46 48 1 SMALL USER_CHARGES @ATOM 1 O1 -0.7065 -3.5095 0.6736 O.3 1 noname -0.2250 2 O2 0.8388 -2.5734 0.0406 O.2 1 noname -0.2559 3 N1 -0.3429 -0.9176 -2.0557 N.3 1 noname -0.1319 4 N2 0.4788 -4.9283 -4.7867 N.3 1 noname -0.3092 5 N3 -1.1762 2.3510 0.3382 N.2 1 noname -0.2776 6 N4 -0.3171 -2.4147 0.1858 N.2 1 noname -0.2030 7 C1 -0.6806 0.1711 -1.3104 C.2 1 noname 0.0164 8 C2 -0.1793 -1.3270 -3.4102 C.3 1 noname 0.0012 9 C3 -0.0345 -2.8753 -3.3760 C.3 1 noname -0.0274 10 C4 -0.7192 -0.0204 0.1246 C.2 1 noname -0.0258 11 C5 -0.9730 1.4408 -1.8794 C.2 1 noname -0.0452 12 C6 0.3772 -3.4601 -4.7456 C.3 1 noname -0.0012 13 C7 -0.9941 1.1457 0.9198 C.2 1 noname 0.0577 14 C8 -1.1799 2.5528 -1.0125 C.2 1 noname 0.0472 15 C9 -0.5312 -1.2709 0.8193 C.2 1 noname 0.0356 16 C10 -1.0471 1.7155 -3.2727 C.2 1 noname -0.0364 17 C11 -1.0817 1.0620 2.3302 C.2 1 noname -0.0125 18 C12 -1.3907 3.8576 -1.5247 C.2 1 noname -0.0176 19 C13 -0.6066 -1.3090 2.2415 C.2 1 noname -0.0046 20 C14 -0.8978 -0.1607 2.9831 C.2 1 noname -0.0276 21 C15 -1.3299 2.9856 -3.7938 C.2 1 noname -0.0625 22 C16 0.7774 -5.2716 -6.1722 C.3 1 noname -0.0136 23 C17 1.6323 -5.4488 -4.0420 C.3 1 noname -0.0136 24 C18 -1.4886 4.0657 -2.9170 C.2 1 noname -0.0443 25 H1 -1.0159 -1.0889 -4.0628 H 1 noname 0.0432 26 H2 0.7675 -0.8741 -3.7454 H 1 noname 0.0432 27 H3 -0.9626 -3.3395 -3.0475 H 1 noname 0.0293 28 H4 0.7434 -3.1194 -2.6648 H 1 noname 0.0293 29 H5 0.0129 -1.6004 -1.5561 H 1 noname 0.1281 30 H6 -0.3230 -3.1228 -5.5099 H 1 noname 0.0430 31 H7 1.3408 -3.0270 -5.0136 H 1 noname 0.0430 32 H8 -0.8943 1.0097 -3.9745 H 1 noname 0.0630 33 H9 -1.2830 1.8999 2.8862 H 1 noname 0.0645 34 H10 -1.4917 4.6606 -0.9007 H 1 noname 0.0645 35 H11 -0.5080 -2.2001 2.7584 H 1 noname 0.0656 36 H12 -0.9924 -0.2180 4.0124 H 1 noname 0.0624 37 H13 -1.4206 3.1115 -4.8040 H 1 noname 0.0622 38 H14 0.8653 -6.3538 -6.2676 H 1 noname 0.0394 39 H15 -0.0260 -4.9142 -6.8163 H 1 noname 0.0394 40 H16 1.6492 -6.5364 -4.1120 H 1 noname 0.0394 41 H17 1.5527 -5.1533 -2.9958 H 1 noname 0.0394 42 H18 2.5511 -5.0431 -4.4653 H 1 noname 0.0394 43 H19 1.7161 -4.8033 -6.4684 H 1 noname 0.0394 44 H20 -1.6836 4.9890 -3.2948 H 1 noname 0.0623 45 H21 -1.6730 -3.4715 0.8312 H 1 noname 0.2597 46 H22 -0.7841 -2.3207 -0.6168 H 1 noname 0.2775 @BOND 1 1 6 1 2 1 45 1 3 2 6 2 4 3 7 1 5 3 8 1 6 3 29 1 7 4 12 1 8 4 22 1 9 4 23 1 10 5 13 2 11 5 14 1 12 6 15 1 13 6 46 1 14 7 10 2 15 7 11 1 16 8 9 1 17 8 25 1 18 8 26 1 19 9 12 1 20 9 27 1 21 9 28 1 22 10 13 1 23 10 15 1 24 11 14 1 25 11 16 2 26 12 30 1 27 12 31 1 28 13 17 1 29 14 18 2 30 15 19 2 31 16 21 1 32 16 32 1 33 17 20 2 34 17 33 1 35 18 24 1 36 18 34 1 37 19 20 1 38 19 35 1 39 20 36 1 40 21 24 2 41 21 37 1 42 22 38 1 43 22 39 1 44 22 43 1 45 23 40 1 46 23 41 1 47 23 42 1 48 24 44 1 @SUBSTRUCTURE 1 noname 1