@MOLECULE 76962637 72 75 1 SMALL USER_CHARGES @ATOM 1 O1 14.8685 3.9115 3.8130 O.3 1 noname -0.2138 2 O2 15.8931 2.7320 -0.1180 O.2 1 noname -0.2957 3 O3 16.1305 5.7175 4.0374 O.2 1 noname -0.2494 4 O4 9.9992 0.3530 -2.2185 O.2 1 noname -0.2771 5 O5 18.5448 6.8067 -1.9743 O.3 1 noname -0.2189 6 O6 18.6833 7.6817 0.0517 O.2 1 noname -0.2559 7 N1 3.9990 -0.6540 -2.1412 N.3 1 noname -0.1300 8 N2 15.1829 4.4792 1.1159 N.3 1 noname -0.0690 9 N3 9.5146 2.0733 -0.6644 N.3 1 noname -0.1315 10 N4 1.8235 -1.8295 -4.0203 N.2 1 noname -0.2047 11 N5 0.4220 -3.4477 -2.2988 N.2 1 noname -0.1871 12 N6 -1.5943 -3.2799 -3.6872 N.2 1 noname -0.2275 13 N7 -1.4264 -1.9212 -5.6284 N.2 1 noname -0.2342 14 N8 0.4805 -0.7443 -6.2739 N.3 1 noname -0.1003 15 N9 -3.3932 -3.0635 -5.1018 N.3 1 noname -0.0773 16 C1 16.3091 4.5829 1.9298 C.3 1 noname 0.1007 17 C2 17.1446 5.7498 1.3612 C.3 1 noname -0.0184 18 C3 17.5310 5.5861 -0.1397 C.3 1 noname 0.0355 19 C4 5.2852 -0.1882 -2.2449 C.2 1 noname -0.0100 20 C5 3.7779 -2.0021 -2.6572 C.3 1 noname 0.0468 21 C6 10.8727 2.4266 -0.4432 C.2 1 noname -0.0045 22 C7 7.9133 0.6609 -1.9695 C.2 1 noname -0.0423 23 C8 13.6126 3.2023 -0.0009 C.2 1 noname -0.0115 24 C9 14.9507 3.4639 0.2851 C.2 1 noname 0.0131 25 C10 15.7734 4.7748 3.2976 C.2 1 noname 0.1440 26 C11 6.3537 -1.1278 -2.1927 C.2 1 noname -0.0507 27 C12 5.6024 1.1887 -2.3178 C.2 1 noname -0.0507 28 C13 9.1815 1.0653 -1.5941 C.2 1 noname 0.0808 29 C14 7.6347 -0.7124 -1.9416 C.2 1 noname -0.0131 30 C15 6.9300 1.6136 -2.2749 C.2 1 noname -0.0131 31 C16 2.4114 -2.3413 -2.9204 C.2 1 noname 0.0547 32 C17 11.9956 1.6863 -0.9415 C.2 1 noname -0.0199 33 C18 11.2346 3.5875 0.3022 C.2 1 noname -0.0199 34 C19 3.0425 0.0240 -1.2499 C.3 1 noname -0.0080 35 C20 13.3193 2.0536 -0.7476 C.2 1 noname -0.0096 36 C21 12.5516 3.9629 0.5312 C.2 1 noname -0.0096 37 C22 8.4743 2.8295 0.0674 C.3 1 noname -0.0003 38 C23 18.2899 6.7312 -0.6609 C.2 1 noname 0.1348 39 C24 1.7076 -3.1631 -2.0294 C.2 1 noname 0.0561 40 C25 0.5342 -2.1000 -4.2911 C.2 1 noname 0.0294 41 C26 -0.2458 -2.9630 -3.4139 C.2 1 noname 0.0733 42 C27 -0.1316 -1.5771 -5.4108 C.2 1 noname 0.0835 43 C28 -2.1329 -2.7479 -4.8065 C.2 1 noname 0.0946 44 H1 16.9086 3.6607 1.9616 H 1 noname 0.0578 45 H2 16.5687 6.6760 1.4644 H 1 noname 0.0293 46 H3 18.0555 5.8300 1.9615 H 1 noname 0.0293 47 H4 16.6384 5.5417 -0.7638 H 1 noname 0.0373 48 H5 18.0814 4.6478 -0.2902 H 1 noname 0.0373 49 H6 14.5067 5.1572 1.2290 H 1 noname 0.1322 50 H7 4.1726 -2.7168 -1.9286 H 1 noname 0.0502 51 H8 4.3132 -2.2054 -3.5932 H 1 noname 0.0502 52 H9 6.2413 -2.1432 -2.2280 H 1 noname 0.0639 53 H10 4.8885 1.8979 -2.3935 H 1 noname 0.0639 54 H11 8.3544 -1.4093 -1.7191 H 1 noname 0.0631 55 H12 7.1673 2.6146 -2.3787 H 1 noname 0.0631 56 H13 1.9951 -0.1786 -1.4811 H 1 noname 0.0398 57 H14 3.1143 1.1141 -1.2357 H 1 noname 0.0398 58 H15 3.2072 -0.2954 -0.2170 H 1 noname 0.0398 59 H16 11.9659 0.8346 -1.4593 H 1 noname 0.0639 60 H17 10.5221 4.2027 0.7158 H 1 noname 0.0639 61 H18 14.0478 1.4346 -1.1255 H 1 noname 0.0631 62 H19 12.7034 4.7723 1.1223 H 1 noname 0.0631 63 H20 7.5892 2.3070 0.4331 H 1 noname 0.0403 64 H21 8.1683 3.6922 -0.5244 H 1 noname 0.0403 65 H22 8.9802 3.2956 0.9129 H 1 noname 0.0403 66 H23 2.1511 -3.5402 -1.1912 H 1 noname 0.0860 67 H24 14.6299 3.9970 4.7547 H 1 noname 0.2213 68 H25 19.1182 7.5311 -2.2792 H 1 noname 0.2213 69 H26 -0.1397 -0.4940 -6.9766 H 1 noname 0.1258 70 H27 0.7736 0.0513 -5.8029 H 1 noname 0.1258 71 H28 -3.6540 -2.6184 -5.9232 H 1 noname 0.1273 72 H29 -3.9755 -2.7782 -4.3804 H 1 noname 0.1273 @BOND 1 1 25 1 2 1 67 1 3 2 24 2 4 3 25 2 5 4 28 2 6 5 38 1 7 5 68 1 8 6 38 2 9 7 19 1 10 7 20 1 11 7 34 1 12 16 8 1 13 8 24 1 14 8 49 1 15 9 21 1 16 9 28 1 17 9 37 1 18 10 31 1 19 10 40 2 20 11 39 1 21 11 41 2 22 12 41 1 23 12 43 2 24 13 42 2 25 13 43 1 26 14 42 1 27 14 69 1 28 14 70 1 29 15 43 1 30 15 71 1 31 15 72 1 32 16 17 1 33 16 25 1 34 16 44 1 35 17 18 1 36 17 45 1 37 17 46 1 38 18 38 1 39 18 47 1 40 18 48 1 41 19 26 2 42 19 27 1 43 20 31 1 44 20 50 1 45 20 51 1 46 21 32 2 47 21 33 1 48 22 28 1 49 22 29 2 50 22 30 1 51 23 24 1 52 23 35 2 53 23 36 1 54 26 29 1 55 26 52 1 56 27 30 2 57 27 53 1 58 29 54 1 59 30 55 1 60 31 39 2 61 32 35 1 62 32 59 1 63 33 36 2 64 33 60 1 65 34 56 1 66 34 57 1 67 34 58 1 68 35 61 1 69 36 62 1 70 37 63 1 71 37 64 1 72 37 65 1 73 39 66 1 74 40 41 1 75 40 42 1 @SUBSTRUCTURE 1 noname 1