@MOLECULE 73425504 61 60 1 SMALL USER_CHARGES @ATOM 1 O1 0.9319 0.5375 0.3440 O.2 1 noname -0.2961 2 O2 -2.9595 2.2304 0.6789 O.3 1 noname -0.2023 3 O3 -2.6470 4.0303 -0.6383 O.2 1 noname -0.2477 4 N1 -0.6938 1.3226 -0.9879 N.3 1 noname -0.0713 5 N2 3.3094 3.8398 -2.6838 N.2 1 noname -0.2644 6 N3 5.2889 4.2180 -3.6587 N.3 1 noname -0.1342 7 N4 3.5563 5.6469 -3.9819 N.3 1 noname -0.1342 8 C1 -3.0574 -3.2152 1.3347 C.3 1 noname -0.0533 9 C2 -3.5353 -4.6530 1.1221 C.3 1 noname -0.0533 10 C3 -2.0230 -2.8582 0.2653 C.3 1 noname -0.0528 11 C4 -4.5697 -5.0099 2.1915 C.3 1 noname -0.0533 12 C5 -1.5451 -1.4204 0.4779 C.3 1 noname -0.0450 13 C6 -5.0476 -6.4478 1.9789 C.3 1 noname -0.0535 14 C7 -0.5107 -1.0634 -0.5915 C.3 1 noname 0.0212 15 C8 -0.7278 2.5934 -0.3779 C.3 1 noname 0.1002 16 C9 -0.1036 3.5741 -1.2611 C.3 1 noname -0.0260 17 C10 -6.0820 -6.8047 3.0483 C.3 1 noname -0.0561 18 C11 -0.0547 0.3086 -0.3886 C.2 1 noname 0.0407 19 C12 1.3495 3.1727 -1.5229 C.3 1 noname -0.0314 20 C13 -6.5599 -8.2426 2.8358 C.3 1 noname -0.0654 21 C14 -2.1808 2.9947 -0.1161 C.2 1 noname 0.1491 22 C15 2.0036 4.2004 -2.4485 C.3 1 noname 0.0419 23 C16 -4.3607 2.1721 0.4561 C.3 1 noname 0.0536 24 C17 4.0448 4.5616 -3.4346 C.2 1 noname -0.1445 25 C18 -4.7704 0.7280 0.1601 C.3 1 noname -0.0409 26 H1 -3.9062 -2.5354 1.2604 H 1 noname 0.0266 27 H2 -2.6050 -3.1249 2.3223 H 1 noname 0.0266 28 H3 -3.9877 -4.7432 0.1346 H 1 noname 0.0266 29 H4 -2.6865 -5.3327 1.1965 H 1 noname 0.0266 30 H5 -2.4754 -2.9484 -0.7222 H 1 noname 0.0267 31 H6 -1.1742 -3.5379 0.3397 H 1 noname 0.0267 32 H7 -5.4185 -4.3302 2.1172 H 1 noname 0.0266 33 H8 -4.1173 -4.9197 3.1791 H 1 noname 0.0266 34 H9 -2.3940 -0.7406 0.4036 H 1 noname 0.0271 35 H10 -1.0927 -1.3301 1.4655 H 1 noname 0.0271 36 H11 -5.5000 -6.5380 0.9914 H 1 noname 0.0266 37 H12 -4.1988 -7.1275 2.0533 H 1 noname 0.0266 38 H13 -0.9631 -1.1537 -1.5790 H 1 noname 0.0361 39 H14 0.3381 -1.7431 -0.5171 H 1 noname 0.0361 40 H15 -0.1849 2.5576 0.5667 H 1 noname 0.0578 41 H16 -0.6464 3.6098 -2.2057 H 1 noname 0.0289 42 H17 -0.1299 4.5564 -0.7896 H 1 noname 0.0289 43 H18 -6.9308 -6.1250 2.9740 H 1 noname 0.0264 44 H19 -5.6296 -6.7145 4.0359 H 1 noname 0.0264 45 H20 -1.1330 1.1824 -1.8413 H 1 noname 0.1318 46 H21 1.3758 2.1904 -1.9945 H 1 noname 0.0286 47 H22 1.8923 3.1370 -0.5784 H 1 noname 0.0286 48 H23 -7.2968 -8.4969 3.5976 H 1 noname 0.0230 49 H24 -7.0123 -8.3328 1.8482 H 1 noname 0.0230 50 H25 -5.7111 -8.9223 2.9101 H 1 noname 0.0230 51 H26 1.4607 4.2362 -3.3930 H 1 noname 0.0515 52 H27 1.9773 5.1828 -1.9770 H 1 noname 0.0515 53 H28 -4.8848 2.5236 1.3448 H 1 noname 0.0570 54 H29 -4.6202 2.8047 -0.3928 H 1 noname 0.0570 55 H30 -5.8460 0.6833 -0.0109 H 1 noname 0.0254 56 H31 -4.5108 0.0954 1.0090 H 1 noname 0.0254 57 H32 -4.2463 0.3765 -0.7286 H 1 noname 0.0254 58 H33 4.2417 6.0753 -4.5182 H 1 noname 0.1267 59 H34 2.8029 5.4134 -4.5464 H 1 noname 0.1267 60 H35 5.4884 3.3968 -3.1825 H 1 noname 0.1267 61 H36 5.4200 4.0802 -4.6099 H 1 noname 0.1267 @BOND 1 1 18 2 2 2 21 1 3 2 23 1 4 3 21 2 5 15 4 1 6 4 18 1 7 4 45 1 8 5 22 1 9 5 24 2 10 6 24 1 11 6 60 1 12 6 61 1 13 7 24 1 14 7 58 1 15 7 59 1 16 8 9 1 17 8 10 1 18 8 26 1 19 8 27 1 20 9 11 1 21 9 28 1 22 9 29 1 23 10 12 1 24 10 30 1 25 10 31 1 26 11 13 1 27 11 32 1 28 11 33 1 29 12 14 1 30 12 34 1 31 12 35 1 32 13 17 1 33 13 36 1 34 13 37 1 35 14 18 1 36 14 38 1 37 14 39 1 38 15 16 1 39 15 21 1 40 15 40 1 41 16 19 1 42 16 41 1 43 16 42 1 44 17 20 1 45 17 43 1 46 17 44 1 47 19 22 1 48 19 46 1 49 19 47 1 50 20 48 1 51 20 49 1 52 20 50 1 53 22 51 1 54 22 52 1 55 23 25 1 56 23 53 1 57 23 54 1 58 25 55 1 59 25 56 1 60 25 57 1 @SUBSTRUCTURE 1 noname 1