@MOLECULE 87060563 54 54 1 SMALL USER_CHARGES @ATOM 1 O1 -3.9836 -2.4971 0.0706 O.3 1 noname -0.2732 2 O2 -0.9548 -1.9274 2.0212 O.3 1 noname -0.3892 3 O3 -9.6370 -1.6370 2.4906 O.3 1 noname -0.3742 4 O4 -12.6379 -0.6918 4.3357 O.3 1 noname -0.3762 5 N1 0.0888 -3.5680 -0.0450 N.3 1 noname -0.3118 6 C1 -1.3306 -3.5765 0.3052 C.3 1 noname 0.0239 7 C2 -1.7265 -2.2078 0.8627 C.3 1 noname 0.0904 8 C3 0.4672 -4.8758 -0.5778 C.3 1 noname 0.0012 9 C4 -3.2119 -2.2167 1.2292 C.3 1 noname 0.0806 10 C5 1.9526 -4.8670 -0.9443 C.3 1 noname -0.0500 11 C6 -0.3643 -5.1780 -1.8261 C.3 1 noname -0.0500 12 C7 -5.2943 -2.5049 0.3940 C.2 1 noname 0.0006 13 C8 -7.9933 -2.5211 1.0599 C.2 1 noname -0.0546 14 C9 -9.4108 -2.5295 1.4096 C.3 1 noname 0.0719 15 C10 -6.0355 -1.3314 0.3197 C.2 1 noname -0.0270 16 C11 -5.9026 -3.6865 0.8012 C.2 1 noname -0.0270 17 C12 -7.3850 -1.3395 0.6526 C.2 1 noname -0.0401 18 C13 -7.2521 -3.6946 1.1342 C.2 1 noname -0.0401 19 C14 -12.8641 0.2008 5.4167 C.3 1 noname 0.0521 20 C15 -11.0156 -1.6452 2.8308 C.3 1 noname 0.0706 21 C16 -11.2593 -0.6835 3.9955 C.3 1 noname 0.0705 22 C17 -14.3495 0.1919 5.7832 C.3 1 noname -0.0390 23 C18 -12.0379 -0.2427 6.6256 C.3 1 noname -0.0390 24 H1 -1.5144 -4.3426 1.0584 H 1 noname 0.0455 25 H2 -1.9229 -3.7917 -0.5842 H 1 noname 0.0455 26 H3 -1.5427 -1.4416 0.1095 H 1 noname 0.0638 27 H4 0.2833 -5.6420 0.1754 H 1 noname 0.0459 28 H5 0.6442 -3.3662 0.7888 H 1 noname 0.1225 29 H6 -3.4940 -1.2416 1.6264 H 1 noname 0.0599 30 H7 -3.3958 -2.9828 1.9824 H 1 noname 0.0599 31 H8 -0.0822 -6.1531 -2.2233 H 1 noname 0.0246 32 H9 -1.4226 -5.1843 -1.5650 H 1 noname 0.0246 33 H10 2.2347 -5.8420 -1.3415 H 1 noname 0.0246 34 H11 2.1364 -4.1008 -1.6975 H 1 noname 0.0246 35 H12 2.5450 -4.6517 -0.0550 H 1 noname 0.0246 36 H13 -0.1805 -4.4118 -2.5793 H 1 noname 0.0246 37 H14 -1.2084 -1.0507 2.3783 H 1 noname 0.2106 38 H15 -9.9994 -2.2136 0.5483 H 1 noname 0.0617 39 H16 -9.7068 -3.5369 1.7022 H 1 noname 0.0617 40 H17 -5.5891 -0.4643 0.0208 H 1 noname 0.0650 41 H18 -5.3587 -4.5477 0.8558 H 1 noname 0.0650 42 H19 -7.9289 -0.4783 0.5981 H 1 noname 0.0627 43 H20 -7.6985 -4.5617 1.4330 H 1 noname 0.0627 44 H21 -12.5681 1.2082 5.1241 H 1 noname 0.0597 45 H22 -11.6042 -1.3293 1.9695 H 1 noname 0.0590 46 H23 -11.3116 -2.6526 3.1234 H 1 noname 0.0590 47 H24 -10.9633 0.3239 3.7029 H 1 noname 0.0590 48 H25 -10.6707 -0.9995 4.8568 H 1 noname 0.0590 49 H26 -12.2115 0.4424 7.4554 H 1 noname 0.0256 50 H27 -12.3339 -1.2501 6.9182 H 1 noname 0.0256 51 H28 -10.9796 -0.2364 6.3645 H 1 noname 0.0256 52 H29 -14.5231 0.8770 6.6130 H 1 noname 0.0256 53 H30 -14.9381 0.5079 4.9219 H 1 noname 0.0256 54 H31 -14.6455 -0.8155 6.0758 H 1 noname 0.0256 @BOND 1 1 9 1 2 1 12 1 3 7 2 1 4 2 37 1 5 3 14 1 6 3 20 1 7 4 19 1 8 4 21 1 9 5 6 1 10 5 8 1 11 5 28 1 12 6 7 1 13 6 24 1 14 6 25 1 15 7 9 1 16 7 26 1 17 8 10 1 18 8 11 1 19 8 27 1 20 9 29 1 21 9 30 1 22 10 33 1 23 10 34 1 24 10 35 1 25 11 31 1 26 11 32 1 27 11 36 1 28 12 15 2 29 12 16 1 30 13 14 1 31 13 17 2 32 13 18 1 33 14 38 1 34 14 39 1 35 15 17 1 36 15 40 1 37 16 18 2 38 16 41 1 39 17 42 1 40 18 43 1 41 19 22 1 42 19 23 1 43 19 44 1 44 20 21 1 45 20 45 1 46 20 46 1 47 21 47 1 48 21 48 1 49 22 52 1 50 22 53 1 51 22 54 1 52 23 49 1 53 23 50 1 54 23 51 1 @SUBSTRUCTURE 1 noname 1