@MOLECULE 222655 81 86 1 SMALL USER_CHARGES @ATOM 1 O1 10.3870 -1.1661 -21.3722 O.2 1 noname -0.2649 2 C1 10.0880 -0.4508 -22.3527 C.2 1 noname 0.1469 3 N1 9.6555 0.9557 -22.2905 N.3 1 noname -0.1263 4 C2 10.1108 -0.8981 -23.8450 C.3 1 noname 0.1208 5 C3 8.4900 1.3733 -21.5991 C.2 1 noname -0.0191 6 C4 10.5071 1.8906 -23.0374 C.3 1 noname 0.0345 7 O2 10.9179 0.0452 -24.6107 O.3 1 noname -0.3707 8 C5 7.9037 0.5199 -20.5911 C.2 1 noname -0.0258 9 C6 7.8627 2.6494 -21.8849 C.2 1 noname -0.0258 10 C7 10.5250 1.4484 -24.5332 C.3 1 noname 0.0610 11 C8 6.7254 0.9030 -19.9144 C.2 1 noname -0.0259 12 C9 6.6791 3.0574 -21.2146 C.2 1 noname -0.0259 13 C10 6.1125 2.1653 -20.2565 C.2 1 noname -0.0201 14 N2 4.9264 2.5832 -19.7189 N.3 1 noname -0.1270 15 C11 3.8787 1.6484 -19.5557 C.2 1 noname 0.1200 16 O3 3.9995 0.5453 -20.1312 O.2 1 noname -0.2544 17 N3 2.7026 1.8587 -18.7934 N.3 1 noname -0.1237 18 C12 1.8424 0.8388 -18.4824 C.2 1 noname -0.0050 19 C13 0.6189 1.2677 -17.8744 C.2 1 noname -0.0221 20 C14 2.1313 -0.5538 -18.7238 C.2 1 noname -0.0221 21 C15 -0.3339 0.2842 -17.4959 C.2 1 noname -0.0136 22 C16 1.1874 -1.5220 -18.3479 C.2 1 noname -0.0136 23 C17 -0.0387 -1.1004 -17.7311 C.2 1 noname -0.0183 24 C18 -0.9730 -2.1018 -17.3545 C.2 1 noname 0.0541 25 N4 -0.6526 -3.4070 -17.5745 N.2 1 noname -0.2228 26 N5 -2.1954 -1.8266 -16.8006 N.2 1 noname -0.2475 27 C19 -1.4782 -4.4296 -17.3033 C.2 1 noname 0.0692 28 C20 -3.0729 -2.7898 -16.4416 C.2 1 noname 0.0406 29 N6 -1.0283 -5.6406 -17.7322 N.3 1 noname -0.0808 30 C21 -2.7309 -4.1419 -16.6856 C.2 1 noname 0.0400 31 C22 -0.3316 -6.5313 -16.8256 C.3 1 noname 0.0282 32 C23 -1.0855 -5.8761 -19.1608 C.3 1 noname 0.0282 33 O4 -3.5671 -5.1497 -16.2993 O.3 1 noname -0.2573 34 C24 0.8889 -7.2421 -17.5017 C.3 1 noname 0.0599 35 C25 0.3602 -6.1076 -19.7061 C.3 1 noname 0.0599 36 C26 -4.5367 -5.2879 -17.3306 C.3 1 noname 0.0663 37 O5 1.3399 -6.5884 -18.7298 O.3 1 noname -0.3786 38 C27 -5.4677 -6.4812 -17.1283 C.3 1 noname 0.0225 39 N7 -6.1696 -6.8075 -18.3726 N.3 1 noname -0.2964 40 C28 -7.3596 -7.6495 -18.0277 C.3 1 noname 0.0220 41 C29 -5.2479 -7.2202 -19.4952 C.3 1 noname 0.0220 42 C30 -7.6549 -8.7190 -19.1339 C.3 1 noname 0.0595 43 C31 -5.1650 -8.7607 -19.5998 C.3 1 noname 0.0595 44 O6 -6.4850 -9.3689 -19.7330 O.3 1 noname -0.3786 45 H1 10.6359 -1.8516 -23.9027 H 1 noname 0.0664 46 H2 9.0983 -0.8088 -24.2387 H 1 noname 0.0664 47 H3 10.0129 2.8604 -22.9782 H 1 noname 0.0463 48 H4 11.5132 1.7663 -22.6369 H 1 noname 0.0463 49 H5 8.3612 -0.4357 -20.3350 H 1 noname 0.0640 50 H6 8.2939 3.3224 -22.6261 H 1 noname 0.0640 51 H7 9.5025 1.4898 -24.9087 H 1 noname 0.0580 52 H8 11.3143 2.0043 -25.0392 H 1 noname 0.0580 53 H9 6.3032 0.2465 -19.1536 H 1 noname 0.0639 54 H10 6.2208 4.0230 -21.4282 H 1 noname 0.0639 55 H11 4.8274 3.5520 -19.4509 H 1 noname 0.1385 56 H12 2.4659 2.7806 -18.4553 H 1 noname 0.1385 57 H13 0.4162 2.3248 -17.7026 H 1 noname 0.0639 58 H14 3.0628 -0.8745 -19.1902 H 1 noname 0.0639 59 H15 -1.2737 0.5863 -17.0337 H 1 noname 0.0630 60 H16 1.4013 -2.5752 -18.5304 H 1 noname 0.0630 61 H17 -4.0123 -2.4903 -15.9770 H 1 noname 0.0869 62 H18 0.0596 -5.8794 -16.0446 H 1 noname 0.0459 63 H19 -1.0633 -7.3003 -16.5778 H 1 noname 0.0459 64 H20 -1.6448 -6.8039 -19.2806 H 1 noname 0.0459 65 H21 -1.4660 -4.9507 -19.5933 H 1 noname 0.0459 66 H22 1.7328 -7.1528 -16.8175 H 1 noname 0.0580 67 H23 0.5501 -8.2268 -17.8235 H 1 noname 0.0580 68 H24 0.2942 -6.9149 -20.4355 H 1 noname 0.0580 69 H25 0.7416 -5.1316 -20.0064 H 1 noname 0.0580 70 H26 -5.1453 -4.3866 -17.2580 H 1 noname 0.0585 71 H27 -3.9540 -5.4810 -18.2313 H 1 noname 0.0585 72 H28 -4.8417 -7.3453 -16.9058 H 1 noname 0.0454 73 H29 -6.2405 -6.1723 -16.4244 H 1 noname 0.0454 74 H30 -7.0800 -8.1916 -17.1244 H 1 noname 0.0454 75 H31 -8.2062 -6.9631 -18.0115 H 1 noname 0.0454 76 H32 -5.7137 -6.8645 -20.4142 H 1 noname 0.0454 77 H33 -4.2552 -6.8675 -19.2155 H 1 noname 0.0454 78 H34 -8.1877 -9.5348 -18.6453 H 1 noname 0.0579 79 H35 -8.1163 -8.1881 -19.9665 H 1 noname 0.0579 80 H36 -4.6473 -8.9951 -20.5299 H 1 noname 0.0579 81 H37 -4.7751 -9.1296 -18.6511 H 1 noname 0.0579 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 5 8 2 8 5 9 1 9 6 10 1 10 7 10 1 11 8 11 1 12 9 12 2 13 11 13 2 14 12 13 1 15 13 14 1 16 14 15 1 17 15 16 2 18 15 17 1 19 17 18 1 20 18 19 2 21 18 20 1 22 19 21 1 23 20 22 2 24 21 23 2 25 22 23 1 26 23 24 1 27 24 25 2 28 24 26 1 29 25 27 1 30 26 28 2 31 27 29 1 32 27 30 2 33 28 30 1 34 29 31 1 35 29 32 1 36 30 33 1 37 31 34 1 38 32 35 1 39 33 36 1 40 34 37 1 41 35 37 1 42 36 38 1 43 38 39 1 44 39 40 1 45 39 41 1 46 40 42 1 47 41 43 1 48 42 44 1 49 43 44 1 50 4 45 1 51 4 46 1 52 6 47 1 53 6 48 1 54 8 49 1 55 9 50 1 56 10 51 1 57 10 52 1 58 11 53 1 59 12 54 1 60 14 55 1 61 17 56 1 62 19 57 1 63 20 58 1 64 21 59 1 65 22 60 1 66 28 61 1 67 31 62 1 68 31 63 1 69 32 64 1 70 32 65 1 71 34 66 1 72 34 67 1 73 35 68 1 74 35 69 1 75 36 70 1 76 36 71 1 77 38 72 1 78 38 73 1 79 40 74 1 80 40 75 1 81 41 76 1 82 41 77 1 83 42 78 1 84 42 79 1 85 43 80 1 86 43 81 1 @SUBSTRUCTURE 1 noname 1