@MOLECULE 213779 52 56 1 SMALL USER_CHARGES @ATOM 1 S1 7.2090 3.8750 -1.7397 S.3 1 noname -0.0808 2 C1 5.6328 3.1921 -1.5347 C.2 1 noname 0.0345 3 C2 8.2233 3.4847 -0.3048 C.3 1 noname -0.0121 4 N1 5.1317 3.0515 -0.2633 N.2 1 noname -0.2297 5 C3 4.9018 2.7962 -2.6877 C.2 1 noname -0.0010 6 C4 3.8952 2.5340 0.0203 C.2 1 noname 0.0257 7 C5 3.6290 2.2514 -2.3960 C.2 1 noname -0.0114 8 C6 3.0780 2.1052 -1.0736 C.2 1 noname 0.0002 9 C7 1.7737 1.5563 -0.8284 C.2 1 noname 0.0261 10 N2 1.5430 0.9028 0.3641 N.2 1 noname -0.2162 11 C8 0.7031 1.6982 -1.7805 C.2 1 noname -0.0009 12 C9 0.3255 0.3990 0.6989 C.2 1 noname 0.0535 13 C10 -0.5601 1.1477 -1.4927 C.2 1 noname 0.0062 14 C11 0.0243 -0.1237 1.9655 C.2 1 noname 0.0536 15 C12 -0.7276 0.5045 -0.2560 C.2 1 noname 0.0316 16 N3 0.9326 -0.0342 2.9816 N.3 1 noname -0.1044 17 C13 -1.2769 -0.6531 2.2056 C.2 1 noname 0.0308 18 N4 -1.9657 0.0397 0.0441 N.2 1 noname -0.2321 19 C14 0.6164 -0.3076 4.3591 C.2 1 noname 0.0557 20 C15 2.1870 0.3278 2.6796 C.2 1 noname -0.0070 21 C16 -2.2819 -0.5415 1.2231 C.2 1 noname 0.0230 22 C17 -1.5412 -1.3040 3.5076 C.3 1 noname 0.0351 23 O1 1.4773 -0.2721 5.2647 O.2 1 noname -0.2687 24 N5 -0.8185 -0.6374 4.6276 N.3 1 noname -0.0437 25 C18 2.9536 1.0200 3.6099 C.2 1 noname 0.0064 26 C19 2.7215 0.0113 1.4362 C.2 1 noname -0.0252 27 C20 -1.4435 -0.3381 5.8555 C.3 1 noname -0.0041 28 C21 4.2547 1.3955 3.2967 C.2 1 noname -0.0003 29 C22 4.0226 0.3868 1.1230 C.2 1 noname -0.0424 30 C23 4.7892 1.0790 2.0532 C.2 1 noname -0.0214 31 C24 5.0599 2.1225 4.2738 C.3 1 noname 0.4161 32 F1 4.8746 3.4706 4.1063 F 1 noname -0.1661 33 F2 4.6771 1.7624 5.5400 F 1 noname -0.1661 34 F3 6.3842 1.8173 4.0925 F 1 noname -0.1661 35 H1 8.2994 2.4027 -0.1971 H 1 noname 0.0348 36 H2 9.2191 3.9075 -0.4379 H 1 noname 0.0348 37 H3 7.7656 3.9075 0.5895 H 1 noname 0.0348 38 H4 5.2827 2.9009 -3.7036 H 1 noname 0.0651 39 H5 3.5782 2.4669 1.0611 H 1 noname 0.0846 40 H6 3.0329 1.9222 -3.2471 H 1 noname 0.0631 41 H7 0.8497 2.2247 -2.7236 H 1 noname 0.0646 42 H8 -1.3823 1.2174 -2.2048 H 1 noname 0.0646 43 H9 -3.2990 -0.9030 1.3745 H 1 noname 0.0843 44 H10 -2.6045 -1.1655 3.7035 H 1 noname 0.0487 45 H11 -1.1276 -2.3096 3.4314 H 1 noname 0.0487 46 H12 2.5344 1.2682 4.5850 H 1 noname 0.0645 47 H13 2.1203 -0.5315 0.7067 H 1 noname 0.0639 48 H14 -1.7035 -1.2652 6.3663 H 1 noname 0.0399 49 H15 -0.7619 0.2412 6.4784 H 1 noname 0.0399 50 H16 -2.3482 0.2412 5.6710 H 1 noname 0.0399 51 H17 4.4418 0.1386 0.1479 H 1 noname 0.0623 52 H18 5.8095 1.3735 1.8076 H 1 noname 0.0628 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 4 6 1 6 5 7 2 7 6 8 2 8 7 8 1 9 8 9 1 10 9 10 2 11 9 11 1 12 10 12 1 13 11 13 2 14 12 14 2 15 12 15 1 16 13 15 1 17 14 16 1 18 14 17 1 19 15 18 2 20 16 19 1 21 16 20 1 22 17 21 2 23 17 22 1 24 18 21 1 25 19 23 2 26 19 24 1 27 20 25 2 28 20 26 1 29 22 24 1 30 24 27 1 31 25 28 1 32 26 29 2 33 28 30 2 34 28 31 1 35 29 30 1 36 31 32 1 37 31 33 1 38 31 34 1 39 3 35 1 40 3 36 1 41 3 37 1 42 5 38 1 43 6 39 1 44 7 40 1 45 11 41 1 46 13 42 1 47 21 43 1 48 22 44 1 49 22 45 1 50 25 46 1 51 26 47 1 52 27 48 1 53 27 49 1 54 27 50 1 55 29 51 1 56 30 52 1 @SUBSTRUCTURE 1 noname 1