@MOLECULE 174395 65 69 1 SMALL USER_CHARGES @ATOM 1 O1 5.8874 0.0524 -2.9557 O.2 1 noname -0.2938 2 C1 6.5648 -0.0786 -1.9018 C.2 1 noname 0.0218 3 N1 7.8331 -0.1017 -2.3711 N.3 1 noname -0.0779 4 C2 5.9305 -0.1744 -0.5863 C.2 1 noname 0.0231 5 C3 9.1060 -0.2694 -1.8143 C.3 1 noname -0.0085 6 C4 6.4868 -0.3977 0.7466 C.2 1 noname 0.0467 7 C5 4.4986 -0.0529 -0.6977 C.2 1 noname 0.0163 8 O2 7.8223 -0.6776 1.0104 O.3 1 noname -0.2682 9 C6 5.6151 -0.4238 1.8931 C.2 1 noname -0.0089 10 C7 3.5998 -0.1333 0.3889 C.2 1 noname -0.0278 11 C8 8.6128 0.4821 1.3197 C.3 1 noname 0.0423 12 C9 4.2067 -0.2850 1.6887 C.2 1 noname -0.0094 13 C10 2.1619 -0.0630 0.0944 C.2 1 noname 0.0302 14 N2 1.5530 -0.5139 -1.0831 N.2 1 noname -0.2036 15 C11 1.3078 0.5182 1.0747 C.2 1 noname -0.0095 16 C12 0.1876 -0.4465 -1.3289 C.2 1 noname 0.0513 17 C13 -0.0766 0.6136 0.8650 C.2 1 noname -0.0134 18 N3 -0.3956 -0.8913 -2.4794 N.2 1 noname -0.2303 19 C14 -0.6567 0.1324 -0.3297 C.2 1 noname -0.0112 20 C15 -1.7429 -0.8201 -2.7284 C.2 1 noname 0.0952 21 C16 -2.0573 0.2294 -0.5874 C.2 1 noname 0.0566 22 N4 -2.5278 -0.2635 -1.7640 N.2 1 noname -0.2369 23 N5 -2.2961 -1.2222 -3.9249 N.3 1 noname -0.0547 24 N6 -2.9848 0.8486 0.2235 N.3 1 noname -0.0852 25 C17 -1.6713 -0.7990 -5.1688 C.3 1 noname 0.0296 26 C18 -3.5897 -1.8916 -3.9608 C.3 1 noname 0.0296 27 C19 -3.6724 0.0783 1.2639 C.3 1 noname 0.0365 28 C20 -3.4140 2.1818 -0.1904 C.3 1 noname 0.0284 29 C21 -2.7049 0.0057 -6.0291 C.3 1 noname 0.0600 30 C22 -4.5891 -1.0455 -4.8193 C.3 1 noname 0.0600 31 C23 -5.2145 0.3484 1.2331 C.3 1 noname 0.0625 32 C24 -3.1528 0.3237 2.6928 C.3 1 noname -0.0469 33 C25 -4.9739 2.2708 -0.2214 C.3 1 noname 0.0599 34 O3 -3.9724 0.1797 -5.3229 O.3 1 noname -0.3786 35 O4 -5.5936 0.9727 -0.0230 O.3 1 noname -0.3783 36 H1 7.8287 0.0391 -3.3713 H 1 noname 0.1309 37 H2 9.0310 -0.2595 -0.7269 H 1 noname 0.0396 38 H3 9.5229 -1.2220 -2.1411 H 1 noname 0.0396 39 H4 9.7554 0.5428 -2.1411 H 1 noname 0.0396 40 H5 4.0608 0.1129 -1.6820 H 1 noname 0.0638 41 H6 6.0151 -0.5467 2.8996 H 1 noname 0.0650 42 H7 8.6880 0.5925 2.4015 H 1 noname 0.0535 43 H8 9.6103 0.3654 0.8962 H 1 noname 0.0535 44 H9 8.1395 1.3680 0.8962 H 1 noname 0.0535 45 H10 3.5630 -0.2953 2.5683 H 1 noname 0.0630 46 H11 1.7235 0.8991 2.0076 H 1 noname 0.0645 47 H12 -0.7047 1.0636 1.6338 H 1 noname 0.0632 48 H13 -0.8732 -0.1170 -4.8755 H 1 noname 0.0459 49 H14 -1.4331 -1.7195 -5.7018 H 1 noname 0.0459 50 H15 -3.4159 -2.8351 -4.4782 H 1 noname 0.0459 51 H16 -3.9468 -1.8924 -2.9310 H 1 noname 0.0459 52 H17 -3.4072 -0.9403 0.9806 H 1 noname 0.0492 53 H18 -3.0586 2.8544 0.5903 H 1 noname 0.0459 54 H19 -3.0546 2.2958 -1.2131 H 1 noname 0.0459 55 H20 -2.3119 1.0142 -6.1575 H 1 noname 0.0580 56 H21 -2.9484 -0.5996 -6.9023 H 1 noname 0.0580 57 H22 -4.8298 -1.6264 -5.7097 H 1 noname 0.0580 58 H23 -5.3862 -0.7081 -4.1568 H 1 noname 0.0580 59 H24 -5.7233 -0.6156 1.2392 H 1 noname 0.0582 60 H25 -5.4400 1.0886 2.0008 H 1 noname 0.0582 61 H26 -2.9742 -0.6330 3.1838 H 1 noname 0.0247 62 H27 -2.2218 0.8888 2.6488 H 1 noname 0.0247 63 H28 -3.8945 0.8888 3.2572 H 1 noname 0.0247 64 H29 -5.2871 2.8650 0.6370 H 1 noname 0.0580 65 H30 -5.2668 2.5703 -1.2277 H 1 noname 0.0580 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 2 6 4 7 1 7 6 8 1 8 6 9 1 9 7 10 2 10 8 11 1 11 9 12 2 12 10 13 1 13 10 12 1 14 13 14 2 15 13 15 1 16 14 16 1 17 15 17 2 18 16 18 2 19 16 19 1 20 17 19 1 21 18 20 1 22 19 21 2 23 20 22 2 24 20 23 1 25 21 24 1 26 21 22 1 27 23 25 1 28 23 26 1 29 27 24 1 30 24 28 1 31 25 29 1 32 26 30 1 33 27 31 1 34 27 32 1 35 28 33 1 36 29 34 1 37 30 34 1 38 31 35 1 39 33 35 1 40 3 36 1 41 5 37 1 42 5 38 1 43 5 39 1 44 7 40 1 45 9 41 1 46 11 42 1 47 11 43 1 48 11 44 1 49 12 45 1 50 15 46 1 51 17 47 1 52 25 48 1 53 25 49 1 54 26 50 1 55 26 51 1 56 27 52 1 57 28 53 1 58 28 54 1 59 29 55 1 60 29 56 1 61 30 57 1 62 30 58 1 63 31 59 1 64 31 60 1 65 32 61 1 66 32 62 1 67 32 63 1 68 33 64 1 69 33 65 1 @SUBSTRUCTURE 1 noname 1