@MOLECULE 174319 62 66 1 SMALL USER_CHARGES @ATOM 1 O1 5.6762 3.3988 0.1970 O.2 1 noname -0.2566 2 C1 6.7464 2.7586 0.1112 C.2 1 noname 0.0968 3 O2 7.9232 3.4167 0.0436 O.3 1 noname -0.2087 4 C2 6.7248 1.3690 0.0855 C.2 1 noname 0.0391 5 C3 7.9833 4.7045 -0.5517 C.3 1 noname 0.0457 6 C4 7.9089 0.5914 -0.0107 C.2 1 noname 0.0558 7 C5 5.5162 0.6251 0.1537 C.2 1 noname 0.0370 8 N1 7.8735 -0.7858 -0.0486 N.2 1 noname -0.2296 9 C6 5.4699 -0.8150 0.1324 C.2 1 noname 0.0231 10 C7 6.7126 -1.5154 0.0115 C.2 1 noname 0.0433 11 C8 4.2227 -1.4929 0.2463 C.2 1 noname 0.0319 12 N2 3.1138 -0.8358 -0.2146 N.2 1 noname -0.1985 13 C9 4.0575 -2.7977 0.8272 C.2 1 noname -0.0049 14 C10 1.8642 -1.3270 -0.1189 C.2 1 noname 0.0524 15 C11 2.7656 -3.3351 0.9497 C.2 1 noname -0.0123 16 N3 0.8579 -0.5762 -0.5925 N.2 1 noname -0.2298 17 C12 1.6403 -2.5815 0.4953 C.2 1 noname -0.0072 18 C13 -0.4364 -0.9679 -0.4727 C.2 1 noname 0.0954 19 C14 0.2861 -2.9669 0.5750 C.2 1 noname 0.0572 20 N4 -0.6945 -2.1490 0.1064 N.2 1 noname -0.2365 21 N5 -1.4507 -0.1522 -0.8282 N.3 1 noname -0.0528 22 N6 -0.1476 -4.1426 1.0090 N.3 1 noname -0.0852 23 C15 -2.5340 0.2489 0.0895 C.3 1 noname 0.0380 24 C16 -1.3779 0.3963 -2.1602 C.3 1 noname 0.0299 25 C17 -0.4182 -4.3815 2.3986 C.3 1 noname 0.0365 26 C18 -0.5413 -5.0318 -0.0335 C.3 1 noname 0.0284 27 C19 -2.8469 1.7674 -0.0506 C.3 1 noname 0.0625 28 C20 -2.3773 0.0338 1.6158 C.3 1 noname -0.0468 29 C21 -1.2006 1.9300 -1.9889 C.3 1 noname 0.0600 30 C22 -1.6232 -5.3647 2.6074 C.3 1 noname 0.0625 31 C23 -0.7174 -3.0529 3.0957 C.3 1 noname -0.0469 32 C24 -2.0804 -5.2747 0.1201 C.3 1 noname 0.0599 33 O3 -1.8777 2.5272 -0.8368 O.3 1 noname -0.3783 34 O4 -2.5642 -5.4476 1.4934 O.3 1 noname -0.3783 35 H1 8.0187 5.4644 0.2289 H 1 noname 0.0536 36 H2 8.8776 4.7773 -1.1706 H 1 noname 0.0536 37 H3 7.0996 4.8603 -1.1706 H 1 noname 0.0536 38 H4 8.8861 1.0719 -0.0573 H 1 noname 0.0847 39 H5 4.5832 1.1841 0.2254 H 1 noname 0.0639 40 H6 6.7748 -2.6026 -0.0346 H 1 noname 0.0846 41 H7 4.9114 -3.3793 1.1745 H 1 noname 0.0645 42 H8 2.6381 -4.3234 1.3913 H 1 noname 0.0632 43 H9 -3.2684 -0.4660 -0.2817 H 1 noname 0.0493 44 H10 -0.4718 -0.0111 -2.6088 H 1 noname 0.0459 45 H11 -2.3471 0.2071 -2.6216 H 1 noname 0.0459 46 H12 0.5102 -4.8215 2.7627 H 1 noname 0.0492 47 H13 -0.3627 -4.4928 -0.9639 H 1 noname 0.0459 48 H14 -0.0176 -5.9672 0.1635 H 1 noname 0.0459 49 H15 -3.7751 1.8474 -0.6164 H 1 noname 0.0582 50 H16 -2.7793 2.1969 0.9490 H 1 noname 0.0582 51 H17 -2.3551 -1.0343 1.8319 H 1 noname 0.0247 52 H18 -1.4480 0.4923 1.9538 H 1 noname 0.0247 53 H19 -3.2186 0.4923 2.1356 H 1 noname 0.0247 54 H20 -0.1418 2.1007 -1.7943 H 1 noname 0.0580 55 H21 -1.6785 2.3962 -2.8505 H 1 noname 0.0580 56 H22 -1.2046 -6.3688 2.6757 H 1 noname 0.0582 57 H23 -2.2191 -4.9657 3.4282 H 1 noname 0.0582 58 H24 -0.6856 -3.1941 4.1761 H 1 noname 0.0247 59 H25 0.0283 -2.3134 2.8039 H 1 noname 0.0247 60 H26 -1.7082 -2.7044 2.8039 H 1 noname 0.0247 61 H27 -2.5768 -4.3673 -0.2238 H 1 noname 0.0580 62 H28 -2.2966 -6.2293 -0.3595 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 7 9 2 9 8 10 2 10 9 11 1 11 9 10 1 12 11 12 2 13 11 13 1 14 12 14 1 15 13 15 2 16 14 16 2 17 14 17 1 18 15 17 1 19 16 18 1 20 17 19 2 21 18 20 2 22 18 21 1 23 19 22 1 24 19 20 1 25 23 21 1 26 21 24 1 27 25 22 1 28 22 26 1 29 23 27 1 30 23 28 1 31 24 29 1 32 25 30 1 33 25 31 1 34 26 32 1 35 27 33 1 36 29 33 1 37 30 34 1 38 32 34 1 39 5 35 1 40 5 36 1 41 5 37 1 42 6 38 1 43 7 39 1 44 10 40 1 45 13 41 1 46 15 42 1 47 23 43 1 48 24 44 1 49 24 45 1 50 25 46 1 51 26 47 1 52 26 48 1 53 27 49 1 54 27 50 1 55 28 51 1 56 28 52 1 57 28 53 1 58 29 54 1 59 29 55 1 60 30 56 1 61 30 57 1 62 31 58 1 63 31 59 1 64 31 60 1 65 32 61 1 66 32 62 1 @SUBSTRUCTURE 1 noname 1