@MOLECULE 174355 61 65 1 SMALL USER_CHARGES @ATOM 1 O1 5.0957 3.3883 -1.0482 O.3 1 noname -0.3783 2 C1 4.0285 3.7179 -0.1100 C.3 1 noname 0.0625 3 C2 4.7371 2.6249 -2.2529 C.3 1 noname 0.0600 4 C3 3.2516 2.4340 0.3219 C.3 1 noname 0.0380 5 C4 3.6065 1.5718 -2.0310 C.3 1 noname 0.0299 6 N1 3.5435 1.3155 -0.6098 N.3 1 noname -0.0528 7 C5 3.5674 2.2619 1.8271 C.3 1 noname -0.0468 8 C6 3.8066 0.0301 -0.2312 C.2 1 noname 0.0954 9 N2 4.8956 -0.6570 -0.6953 N.2 1 noname -0.2299 10 N3 2.9885 -0.5709 0.6604 N.2 1 noname -0.2365 11 C7 5.2108 -1.8885 -0.2297 C.2 1 noname 0.0516 12 C8 3.2024 -1.8093 1.1531 C.2 1 noname 0.0568 13 N4 6.3482 -2.5271 -0.6732 N.2 1 noname -0.2023 14 C9 4.3723 -2.5187 0.7485 C.2 1 noname -0.0100 15 N5 2.1885 -2.2940 1.9622 N.3 1 noname -0.0852 16 C10 6.7306 -3.7640 -0.2237 C.2 1 noname 0.0305 17 C11 4.7584 -3.8050 1.2139 C.2 1 noname -0.0131 18 C12 2.2606 -2.2818 3.4251 C.3 1 noname 0.0365 19 C13 0.9600 -2.7313 1.3070 C.3 1 noname 0.0284 20 C14 7.8903 -4.3551 -0.7113 C.2 1 noname -0.0205 21 C15 5.9396 -4.4389 0.7405 C.2 1 noname -0.0084 22 C16 0.9217 -1.8680 4.1079 C.3 1 noname 0.0625 23 C17 3.3756 -1.3346 3.8730 C.3 1 noname -0.0469 24 C18 -0.2433 -1.8824 1.8008 C.3 1 noname 0.0599 25 C19 8.9555 -3.5616 -1.1211 C.2 1 noname -0.0046 26 C20 7.9849 -5.7397 -0.7891 C.2 1 noname -0.0455 27 O2 -0.1080 -1.3878 3.1856 O.3 1 noname -0.3783 28 C21 10.1152 -4.1528 -1.6088 C.2 1 noname 0.0078 29 C22 9.1446 -6.3308 -1.2768 C.2 1 noname -0.0437 30 O3 11.1497 -3.3821 -2.0068 O.3 1 noname -0.2767 31 C23 10.2097 -5.5373 -1.6866 C.2 1 noname -0.0218 32 C24 11.0090 -3.0766 -3.3864 C.3 1 noname 0.0423 33 H1 4.5336 4.1115 0.7721 H 1 noname 0.0582 34 H2 3.3389 4.3492 -0.6703 H 1 noname 0.0582 35 H3 4.3439 3.3708 -2.9437 H 1 noname 0.0580 36 H4 5.6409 2.0706 -2.5059 H 1 noname 0.0580 37 H5 2.1673 2.4394 0.2110 H 1 noname 0.0493 38 H6 2.6523 2.0261 -2.2978 H 1 noname 0.0459 39 H7 3.9114 0.6330 -2.4934 H 1 noname 0.0459 40 H8 3.6181 1.2002 2.0687 H 1 noname 0.0247 41 H9 4.5243 2.7322 2.0537 H 1 noname 0.0247 42 H10 2.7823 2.7322 2.4192 H 1 noname 0.0247 43 H11 4.1360 -4.3156 1.9487 H 1 noname 0.0632 44 H12 2.4878 -3.3169 3.6802 H 1 noname 0.0492 45 H13 1.1031 -2.5185 0.2476 H 1 noname 0.0459 46 H14 0.8011 -3.7568 1.6403 H 1 noname 0.0459 47 H15 6.2327 -5.4219 1.1091 H 1 noname 0.0645 48 H16 0.4959 -2.7717 4.5440 H 1 noname 0.0582 49 H17 1.1415 -1.0085 4.7413 H 1 noname 0.0582 50 H18 3.4111 -1.3044 4.9620 H 1 noname 0.0247 51 H19 4.3312 -1.6905 3.4880 H 1 noname 0.0247 52 H20 3.1787 -0.3340 3.4880 H 1 noname 0.0247 53 H21 -0.2660 -0.9829 1.1855 H 1 noname 0.0580 54 H22 -1.1066 -2.5472 1.8263 H 1 noname 0.0580 55 H23 8.8813 -2.4759 -1.0601 H 1 noname 0.0657 56 H24 7.1496 -6.3619 -0.4678 H 1 noname 0.0629 57 H25 9.2187 -7.4166 -1.3378 H 1 noname 0.0623 58 H26 11.1191 -6.0009 -2.0690 H 1 noname 0.0650 59 H27 10.9505 -4.0020 -3.9593 H 1 noname 0.0535 60 H28 10.0988 -2.4966 -3.5391 H 1 noname 0.0535 61 H29 11.8696 -2.4966 -3.7197 H 1 noname 0.0535 @BOND 1 1 2 1 2 1 3 1 3 4 2 1 4 3 5 1 5 4 6 1 6 4 7 1 7 5 6 1 8 6 8 1 9 8 9 2 10 8 10 1 11 9 11 1 12 10 12 2 13 11 13 2 14 11 14 1 15 12 15 1 16 12 14 1 17 13 16 1 18 14 17 2 19 18 15 1 20 15 19 1 21 16 20 1 22 16 21 2 23 17 21 1 24 18 22 1 25 18 23 1 26 19 24 1 27 20 25 2 28 20 26 1 29 22 27 1 30 24 27 1 31 25 28 1 32 26 29 2 33 28 30 1 34 28 31 2 35 29 31 1 36 30 32 1 37 2 33 1 38 2 34 1 39 3 35 1 40 3 36 1 41 4 37 1 42 5 38 1 43 5 39 1 44 7 40 1 45 7 41 1 46 7 42 1 47 17 43 1 48 18 44 1 49 19 45 1 50 19 46 1 51 21 47 1 52 22 48 1 53 22 49 1 54 23 50 1 55 23 51 1 56 23 52 1 57 24 53 1 58 24 54 1 59 25 55 1 60 26 56 1 61 29 57 1 62 31 58 1 63 32 59 1 64 32 60 1 65 32 61 1 @SUBSTRUCTURE 1 noname 1