@MOLECULE 76967747 57 60 1 SMALL USER_CHARGES @ATOM 1 O1 0.2456 -2.3934 11.7254 O.3 1 noname -0.2642 2 O2 3.7661 -2.6292 8.0786 O.3 1 noname -0.2816 3 O3 1.7890 -4.9435 3.1223 O.2 1 noname -0.2948 4 N1 3.8241 -1.6503 13.4776 N.3 1 noname -0.3164 5 N2 4.0383 -4.7700 3.5424 N.3 1 noname -0.0681 6 C1 1.6753 -2.5370 11.4986 C.3 1 noname 0.0963 7 C2 2.1561 -3.4666 12.6799 C.3 1 noname -0.0070 8 C3 2.3175 -1.0946 11.4766 C.3 1 noname -0.0070 9 C4 2.8664 -2.7365 13.8626 C.3 1 noname -0.0017 10 C5 3.7234 -1.0070 12.1314 C.3 1 noname -0.0017 11 C6 1.9382 -3.1677 10.1945 C.2 1 noname -0.0280 12 C7 1.1157 -2.9485 9.1333 C.2 1 noname -0.0079 13 C8 -0.5483 -2.0425 10.6506 C.2 1 noname 0.0127 14 C9 -0.0974 -2.2243 9.3225 C.2 1 noname -0.0107 15 C10 1.4882 -3.3995 7.8508 C.2 1 noname 0.0021 16 C11 -1.8176 -1.4997 10.9197 C.2 1 noname -0.0263 17 C12 -0.8938 -1.6839 8.2794 C.2 1 noname -0.0388 18 C13 2.7656 -3.1052 7.3204 C.2 1 noname 0.0246 19 C14 0.5642 -4.0565 7.0141 C.2 1 noname -0.0251 20 C15 -2.6587 -1.1198 9.8657 C.2 1 noname -0.0517 21 C16 -2.1942 -1.2090 8.5447 C.2 1 noname -0.0684 22 C17 3.0769 -3.3637 5.9821 C.2 1 noname 0.0131 23 C18 0.8877 -4.3448 5.6803 C.2 1 noname -0.0264 24 C19 2.1958 -4.0987 5.1799 C.2 1 noname -0.0031 25 C20 2.6823 -4.6092 3.9357 C.2 1 noname 0.0162 26 C21 4.4241 -4.6591 2.1679 C.3 1 noname 0.0032 27 C22 5.2476 -4.9356 4.3181 C.3 1 noname 0.0032 28 C23 5.2256 -5.7867 5.6151 C.3 1 noname -0.0519 29 C24 4.3427 -6.0345 1.5028 C.3 1 noname -0.0519 30 H1 1.6446 -0.3899 11.9651 H 1 noname 0.0312 31 H2 2.3731 -0.7376 10.4482 H 1 noname 0.0312 32 H3 1.3090 -4.0369 13.0612 H 1 noname 0.0312 33 H4 2.9084 -4.1261 12.2473 H 1 noname 0.0312 34 H5 4.0257 0.0377 12.2044 H 1 noname 0.0429 35 H6 4.3931 -1.5683 11.4799 H 1 noname 0.0429 36 H7 2.1169 -2.3351 14.5445 H 1 noname 0.0429 37 H8 3.3935 -3.4742 14.4678 H 1 noname 0.0429 38 H9 2.7676 -3.7253 10.0787 H 1 noname 0.0613 39 H10 4.7823 -1.9708 13.6311 H 1 noname 0.1222 40 H11 -2.1541 -1.4107 11.8779 H 1 noname 0.0650 41 H12 -0.5052 -1.6513 7.3250 H 1 noname 0.0630 42 H13 -0.3628 -4.3082 7.3868 H 1 noname 0.0630 43 H14 -3.6079 -0.7905 10.0528 H 1 noname 0.0623 44 H15 -2.7997 -0.9226 7.7767 H 1 noname 0.0622 45 H16 3.9317 -2.9736 5.5716 H 1 noname 0.0658 46 H17 0.1683 -4.7623 5.0890 H 1 noname 0.0630 47 H18 4.5614 -2.4934 7.5223 H 1 noname 0.2182 48 H19 3.7535 -3.9682 1.6569 H 1 noname 0.0432 49 H20 5.4463 -4.2856 2.1064 H 1 noname 0.0432 50 H21 5.6785 -3.9576 4.5326 H 1 noname 0.0432 51 H22 5.9816 -5.3641 3.6356 H 1 noname 0.0432 52 H23 6.2207 -5.7969 6.0599 H 1 noname 0.0243 53 H24 4.5164 -5.3547 6.3212 H 1 noname 0.0243 54 H25 4.9243 -6.8064 5.3754 H 1 noname 0.0243 55 H26 4.6364 -5.9501 0.4565 H 1 noname 0.0243 56 H27 3.3205 -6.4080 1.5643 H 1 noname 0.0243 57 H28 5.0133 -6.7254 2.0137 H 1 noname 0.0243 @BOND 1 1 6 1 2 1 13 1 3 2 18 1 4 2 47 1 5 3 25 2 6 4 9 1 7 4 10 1 8 4 39 1 9 5 25 1 10 5 26 1 11 5 27 1 12 6 7 1 13 6 8 1 14 6 11 1 15 7 9 1 16 7 32 1 17 7 33 1 18 8 10 1 19 8 30 1 20 8 31 1 21 9 36 1 22 9 37 1 23 10 34 1 24 10 35 1 25 11 12 2 26 11 38 1 27 12 14 1 28 12 15 1 29 13 14 1 30 13 16 2 31 14 17 2 32 15 18 2 33 15 19 1 34 16 20 1 35 16 40 1 36 17 21 1 37 17 41 1 38 18 22 1 39 19 23 2 40 19 42 1 41 20 21 2 42 20 43 1 43 21 44 1 44 22 24 2 45 22 45 1 46 23 24 1 47 23 46 1 48 24 25 1 49 26 29 1 50 26 48 1 51 26 49 1 52 27 28 1 53 27 50 1 54 27 51 1 55 28 52 1 56 28 53 1 57 28 54 1 58 29 55 1 59 29 56 1 60 29 57 1 @SUBSTRUCTURE 1 noname 1