@MOLECULE 56601157 57 56 1 SMALL USER_CHARGES @ATOM 1 O1 -7.2312 4.6249 -0.3972 O.3 1 noname -0.1989 2 O2 -7.3146 6.0006 1.3841 O.2 1 noname -0.2436 3 O3 -5.9575 7.7721 -0.3709 O.3 1 noname -0.3828 4 C1 -7.4652 -1.7806 -7.9477 C.3 1 noname -0.0533 5 C2 -6.7381 -0.5766 -7.3456 C.3 1 noname -0.0533 6 C3 -6.7843 -2.1852 -9.2567 C.3 1 noname -0.0533 7 C4 -7.4189 -0.1720 -6.0365 C.3 1 noname -0.0533 8 C5 -7.5114 -3.3893 -9.8588 C.3 1 noname -0.0533 9 C6 -6.6918 1.0321 -5.4345 C.3 1 noname -0.0533 10 C7 -6.8306 -3.7939 -11.1679 C.3 1 noname -0.0533 11 C8 -7.3727 1.4367 -4.1254 C.3 1 noname -0.0532 12 C9 -7.5576 -4.9980 -11.7700 C.3 1 noname -0.0533 13 C10 -6.6456 2.6408 -3.5233 C.3 1 noname -0.0511 14 C11 -6.8768 -5.4026 -13.0790 C.3 1 noname -0.0535 15 C12 -7.3264 3.0454 -2.2143 C.3 1 noname -0.0289 16 C13 -7.6039 -6.6066 -13.6811 C.3 1 noname -0.0561 17 C14 -6.5993 4.2494 -1.6122 C.3 1 noname 0.0565 18 C15 -6.9230 -7.0112 -14.9902 C.3 1 noname -0.0654 19 C16 -6.7584 5.6700 0.3146 C.2 1 noname 0.1549 20 C17 -5.5973 6.4141 -0.1647 C.3 1 noname 0.1368 21 C18 -4.4768 6.3358 0.8742 C.3 1 noname -0.0292 22 H1 -8.5040 -1.5163 -8.1451 H 1 noname 0.0266 23 H2 -7.4293 -2.6145 -7.2466 H 1 noname 0.0266 24 H3 -6.7739 0.2573 -8.0466 H 1 noname 0.0266 25 H4 -5.6992 -0.8409 -7.1482 H 1 noname 0.0266 26 H5 -6.8201 -1.3514 -9.9578 H 1 noname 0.0266 27 H6 -5.7454 -2.4496 -9.0594 H 1 noname 0.0266 28 H7 -8.4578 0.0924 -6.2339 H 1 noname 0.0266 29 H8 -7.3831 -1.0058 -5.3355 H 1 noname 0.0266 30 H9 -8.5503 -3.1249 -10.0562 H 1 noname 0.0266 31 H10 -7.4756 -4.2232 -9.1578 H 1 noname 0.0266 32 H11 -6.7277 1.8660 -6.1355 H 1 noname 0.0266 33 H12 -5.6529 0.7677 -5.2371 H 1 noname 0.0266 34 H13 -6.8664 -2.9600 -11.8689 H 1 noname 0.0266 35 H14 -5.7917 -4.0583 -10.9705 H 1 noname 0.0266 36 H15 -8.4115 1.7011 -4.3228 H 1 noname 0.0266 37 H16 -7.3368 0.6028 -3.4244 H 1 noname 0.0266 38 H17 -8.5965 -4.7336 -11.9673 H 1 noname 0.0266 39 H18 -7.5218 -5.8318 -11.0689 H 1 noname 0.0266 40 H19 -6.6814 3.4746 -4.2244 H 1 noname 0.0267 41 H20 -5.6067 2.3764 -3.3260 H 1 noname 0.0267 42 H21 -6.9126 -4.5687 -13.7801 H 1 noname 0.0266 43 H22 -5.8379 -5.6669 -12.8817 H 1 noname 0.0266 44 H23 -8.3653 3.3097 -2.4116 H 1 noname 0.0290 45 H24 -7.2906 2.2115 -1.5132 H 1 noname 0.0290 46 H25 -8.6428 -6.3423 -13.8785 H 1 noname 0.0264 47 H26 -7.5681 -7.4405 -12.9801 H 1 noname 0.0264 48 H27 -6.6352 5.0833 -2.3132 H 1 noname 0.0573 49 H28 -5.5604 3.9851 -1.4148 H 1 noname 0.0573 50 H29 -7.4410 -7.8690 -15.4191 H 1 noname 0.0230 51 H30 -6.9589 -6.1774 -15.6912 H 1 noname 0.0230 52 H31 -5.8842 -7.2756 -14.7928 H 1 noname 0.0230 53 H32 -5.2521 5.9831 -1.1045 H 1 noname 0.0707 54 H33 -4.2003 5.2934 1.0325 H 1 noname 0.0262 55 H34 -4.8220 6.7668 1.8140 H 1 noname 0.0262 56 H35 -3.6100 6.8913 0.5164 H 1 noname 0.0262 57 H36 -6.6751 7.8223 -1.0363 H 1 noname 0.2111 @BOND 1 1 17 1 2 1 19 1 3 2 19 2 4 3 20 1 5 3 57 1 6 4 5 1 7 4 6 1 8 4 22 1 9 4 23 1 10 5 7 1 11 5 24 1 12 5 25 1 13 6 8 1 14 6 26 1 15 6 27 1 16 7 9 1 17 7 28 1 18 7 29 1 19 8 10 1 20 8 30 1 21 8 31 1 22 9 11 1 23 9 32 1 24 9 33 1 25 10 12 1 26 10 34 1 27 10 35 1 28 11 13 1 29 11 36 1 30 11 37 1 31 12 14 1 32 12 38 1 33 12 39 1 34 13 15 1 35 13 40 1 36 13 41 1 37 14 16 1 38 14 42 1 39 14 43 1 40 15 17 1 41 15 44 1 42 15 45 1 43 16 18 1 44 16 46 1 45 16 47 1 46 17 48 1 47 17 49 1 48 18 50 1 49 18 51 1 50 18 52 1 51 19 20 1 52 20 21 1 53 20 53 1 54 21 54 1 55 21 55 1 56 21 56 1 @SUBSTRUCTURE 1 noname 1