@MOLECULE 111745 56 59 1 SMALL USER_CHARGES @ATOM 1 O1 -4.7337 1.0057 1.3248 O.3 1 noname -0.2680 2 C1 -4.5723 0.0087 0.4289 C.2 1 noname 0.0204 3 C2 -4.6961 2.2562 0.6532 C.3 1 noname 0.0424 4 C3 -5.7196 -0.5592 -0.2000 C.2 1 noname 0.0247 5 C4 -3.2635 -0.4544 0.1308 C.2 1 noname -0.0149 6 O2 -6.9481 -0.1016 0.1222 O.3 1 noname -0.2672 7 C5 -5.5900 -1.6035 -1.1646 C.2 1 noname -0.0217 8 C6 -3.1314 -1.5174 -0.8072 C.2 1 noname -0.0523 9 C7 -7.4625 -0.8533 1.2116 C.3 1 noname 0.0424 10 C8 -4.2787 -2.0847 -1.4713 C.2 1 noname -0.0499 11 C9 -1.7701 -2.0667 -0.9769 C.3 1 noname 0.0300 12 C10 -4.1207 -3.1841 -2.4623 C.3 1 noname 0.0155 13 N1 -1.6971 -3.3556 -1.6404 N.3 1 noname -0.0867 14 C11 -2.8656 -4.0560 -2.1479 C.3 1 noname 0.0090 15 C12 -0.4766 -3.9937 -1.6686 C.2 1 noname 0.0565 16 N2 -0.3440 -5.1993 -1.0188 N.2 1 noname -0.2401 17 C13 0.6471 -3.4279 -2.3518 C.2 1 noname 0.0231 18 C14 0.8154 -5.9177 -1.0135 C.2 1 noname 0.0410 19 C15 0.5972 -2.2755 -2.9603 C.1 1 noname -0.0111 20 C16 1.8375 -4.1907 -2.3461 C.2 1 noname 0.0319 21 N3 1.8756 -5.3909 -1.6910 N.2 1 noname -0.2609 22 C17 0.5236 -1.2176 -3.5006 C.1 1 noname -0.0264 23 C18 3.0246 -3.6979 -3.0385 C.3 1 noname 0.0469 24 C19 0.4488 -0.0836 -4.0783 C.2 1 noname -0.0258 25 C20 3.8633 -2.8548 -2.0758 C.3 1 noname -0.0597 26 C21 -0.4069 0.9254 -3.5497 C.2 1 noname 0.0130 27 C22 1.2279 0.1632 -5.2528 C.2 1 noname -0.0243 28 N4 -0.4498 2.1328 -4.2115 N.2 1 noname -0.2633 29 C23 1.1629 1.4255 -5.9183 C.2 1 noname -0.0315 30 C24 0.2930 2.4027 -5.3523 C.2 1 noname 0.0173 31 N5 0.1906 3.6058 -5.9333 N.3 1 noname -0.1209 32 H1 -4.6718 3.0620 1.3868 H 1 noname 0.0535 33 H2 -3.8041 2.3065 0.0286 H 1 noname 0.0535 34 H3 -5.5833 2.3601 0.0286 H 1 noname 0.0535 35 H4 -2.3896 -0.0088 0.6059 H 1 noname 0.0654 36 H5 -6.4691 -2.0226 -1.6540 H 1 noname 0.0654 37 H6 -7.3618 -1.9175 0.9984 H 1 noname 0.0535 38 H7 -6.9055 -0.6097 2.1163 H 1 noname 0.0535 39 H8 -8.5151 -0.6097 1.3562 H 1 noname 0.0535 40 H9 -1.2506 -1.3753 -1.6402 H 1 noname 0.0485 41 H10 -1.3926 -2.2433 0.0303 H 1 noname 0.0485 42 H11 -4.9961 -3.8207 -2.3340 H 1 noname 0.0329 43 H12 -3.9403 -2.6917 -3.4179 H 1 noname 0.0329 44 H13 -3.1443 -4.7216 -1.3310 H 1 noname 0.0438 45 H14 -2.5274 -4.4706 -3.0975 H 1 noname 0.0438 46 H15 0.8914 -6.8711 -0.4907 H 1 noname 0.1062 47 H16 3.6088 -4.5809 -3.2974 H 1 noname 0.0329 48 H17 2.6603 -3.0359 -3.8240 H 1 noname 0.0329 49 H18 3.6065 -3.1130 -1.0485 H 1 noname 0.0234 50 H19 4.9215 -3.0532 -2.2466 H 1 noname 0.0234 51 H20 3.6596 -1.7978 -2.2466 H 1 noname 0.0234 52 H21 -1.0158 0.7768 -2.6579 H 1 noname 0.0853 53 H22 1.8781 -0.6190 -5.6448 H 1 noname 0.0637 54 H23 1.7482 1.6328 -6.8141 H 1 noname 0.0656 55 H24 1.0235 4.1335 -6.1522 H 1 noname 0.1257 56 H25 -0.7196 3.9850 -6.1522 H 1 noname 0.1257 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 4 6 1 6 4 7 1 7 5 8 2 8 6 9 1 9 7 10 2 10 8 11 1 11 8 10 1 12 10 12 1 13 11 13 1 14 12 14 1 15 13 15 1 16 13 14 1 17 15 16 2 18 15 17 1 19 16 18 1 20 17 19 1 21 17 20 2 22 18 21 2 23 19 22 3 24 20 23 1 25 20 21 1 26 22 24 1 27 23 25 1 28 24 26 2 29 24 27 1 30 26 28 1 31 27 29 2 32 28 30 2 33 29 30 1 34 30 31 1 35 3 32 1 36 3 33 1 37 3 34 1 38 5 35 1 39 7 36 1 40 9 37 1 41 9 38 1 42 9 39 1 43 11 40 1 44 11 41 1 45 12 42 1 46 12 43 1 47 14 44 1 48 14 45 1 49 18 46 1 50 23 47 1 51 23 48 1 52 25 49 1 53 25 50 1 54 25 51 1 55 26 52 1 56 27 53 1 57 29 54 1 58 31 55 1 59 31 56 1 @SUBSTRUCTURE 1 noname 1