@MOLECULE 50343756 66 69 1 SMALL USER_CHARGES @ATOM 1 O1 8.0309 1.2863 7.4037 O.2 1 noname -0.2747 2 C1 7.0650 0.9655 6.6780 C.2 1 noname 0.0382 3 N1 5.9542 0.4561 7.2276 N.3 1 noname -0.1343 4 N2 7.1404 1.1310 5.3504 N.3 1 noname -0.0587 5 C2 4.9187 0.1122 6.4497 C.2 1 noname -0.0036 6 C3 7.9282 2.1696 4.8131 C.3 1 noname 0.0011 7 C4 5.1879 -0.3256 5.1135 C.2 1 noname -0.0223 8 C5 3.5987 0.2010 6.9961 C.2 1 noname -0.0223 9 C6 7.8416 2.1376 3.2858 C.3 1 noname -0.0521 10 C7 4.0763 -0.6871 4.2879 C.2 1 noname -0.0121 11 C8 2.5024 -0.1649 6.1540 C.2 1 noname -0.0121 12 C9 2.7421 -0.6065 4.7944 C.2 1 noname -0.0185 13 C10 1.6754 -0.9668 3.9285 C.2 1 noname 0.0740 14 N3 0.4182 -0.8526 4.3832 N.2 1 noname -0.2282 15 N4 1.8260 -1.4118 2.6505 N.2 1 noname -0.2407 16 C11 -0.6765 -1.2134 3.6893 C.2 1 noname 0.0584 17 C12 0.7481 -1.7283 1.8738 C.2 1 noname 0.0442 18 N5 -1.7935 -1.1534 4.3874 N.3 1 noname -0.0890 19 C13 -0.5326 -1.6807 2.3755 C.2 1 noname 0.0159 20 C14 0.6972 -2.0512 0.4555 C.3 1 noname 0.1110 21 C15 -2.5680 0.0646 4.3619 C.3 1 noname 0.0281 22 C16 -1.8975 -2.2356 5.3306 C.3 1 noname 0.0281 23 C17 -1.5058 -2.1097 1.3859 C.3 1 noname 0.0781 24 O2 -0.7232 -2.1470 0.1657 O.3 1 noname -0.3638 25 C18 1.3289 -0.8945 -0.3473 C.3 1 noname 0.0102 26 C19 1.4239 -3.3649 0.1116 C.3 1 noname -0.0299 27 C20 -3.2876 0.2484 5.7210 C.3 1 noname 0.0599 28 C21 -1.8222 -1.5427 6.7218 C.3 1 noname 0.0599 29 C22 0.5486 0.3949 -0.0839 C.3 1 noname 0.0624 30 O3 -2.6201 -0.3233 6.8800 O.3 1 noname -0.3786 31 O4 1.1299 1.4592 -0.8226 O.3 1 noname -0.3902 32 C23 -0.9066 0.2080 -0.5181 C.3 1 noname -0.0362 33 C24 0.5970 0.7243 1.4094 C.3 1 noname -0.0362 34 H1 5.8973 0.3313 8.2283 H 1 noname 0.1384 35 H2 6.6177 0.4903 4.7705 H 1 noname 0.1323 36 H3 7.4644 3.0928 5.1604 H 1 noname 0.0430 37 H4 8.9527 1.9328 5.1003 H 1 noname 0.0430 38 H5 6.2089 -0.3821 4.7360 H 1 noname 0.0639 39 H6 3.4338 0.5364 8.0201 H 1 noname 0.0639 40 H7 7.8223 1.1025 2.9447 H 1 noname 0.0243 41 H8 6.9319 2.6437 2.9628 H 1 noname 0.0243 42 H9 8.7090 2.6437 2.8620 H 1 noname 0.0243 43 H10 4.2469 -1.0262 3.2661 H 1 noname 0.0630 44 H11 1.4873 -0.1075 6.5470 H 1 noname 0.0630 45 H12 -1.8417 0.8702 4.2543 H 1 noname 0.0459 46 H13 -3.3288 -0.0891 3.5966 H 1 noname 0.0459 47 H14 -2.8899 -2.6677 5.2019 H 1 noname 0.0459 48 H15 -1.0113 -2.8554 5.1938 H 1 noname 0.0459 49 H16 -1.8100 -3.1285 1.6261 H 1 noname 0.0620 50 H17 -2.2569 -1.3263 1.2844 H 1 noname 0.0620 51 H18 2.3308 -0.7402 0.0535 H 1 noname 0.0329 52 H19 1.1946 -1.1304 -1.4029 H 1 noname 0.0329 53 H20 1.7064 -3.8756 1.0323 H 1 noname 0.0264 54 H21 0.7611 -4.0053 -0.4703 H 1 noname 0.0264 55 H22 2.3186 -3.1437 -0.4703 H 1 noname 0.0264 56 H23 -3.3007 1.3192 5.9242 H 1 noname 0.0580 57 H24 -4.2242 -0.3052 5.6548 H 1 noname 0.0580 58 H25 -2.2564 -2.2392 7.4390 H 1 noname 0.0580 59 H26 -0.7933 -1.2047 6.8445 H 1 noname 0.0580 60 H27 1.4866 2.1123 -0.2160 H 1 noname 0.2108 61 H28 -1.5414 0.1264 0.3643 H 1 noname 0.0259 62 H29 -1.2209 1.0649 -1.1139 H 1 noname 0.0259 63 H30 -0.9942 -0.7006 -1.1139 H 1 noname 0.0259 64 H31 0.6156 -0.2010 1.9852 H 1 noname 0.0259 65 H32 1.4944 1.3044 1.6246 H 1 noname 0.0259 66 H33 -0.2846 1.3044 1.6822 H 1 noname 0.0259 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 1 9 7 10 1 10 8 11 2 11 10 12 2 12 11 12 1 13 12 13 1 14 13 14 2 15 13 15 1 16 14 16 1 17 15 17 2 18 16 18 1 19 16 19 2 20 20 17 1 21 17 19 1 22 18 21 1 23 18 22 1 24 19 23 1 25 20 24 1 26 20 25 1 27 20 26 1 28 21 27 1 29 22 28 1 30 23 24 1 31 25 29 1 32 27 30 1 33 28 30 1 34 29 31 1 35 29 32 1 36 29 33 1 37 3 34 1 38 4 35 1 39 6 36 1 40 6 37 1 41 7 38 1 42 8 39 1 43 9 40 1 44 9 41 1 45 9 42 1 46 10 43 1 47 11 44 1 48 21 45 1 49 21 46 1 50 22 47 1 51 22 48 1 52 23 49 1 53 23 50 1 54 25 51 1 55 25 52 1 56 26 53 1 57 26 54 1 58 26 55 1 59 27 56 1 60 27 57 1 61 28 58 1 62 28 59 1 63 31 60 1 64 32 61 1 65 32 62 1 66 32 63 1 67 33 64 1 68 33 65 1 69 33 66 1 @SUBSTRUCTURE 1 noname 1