@MOLECULE 76966282 72 75 1 SMALL USER_CHARGES @ATOM 1 S1 -3.1287 5.9728 5.7120 S 1 noname 0.0191 2 O1 -5.6671 -0.3631 -0.7114 O.3 1 noname -0.3924 3 O2 -6.1389 -5.6866 0.6163 O.3 1 noname -0.3927 4 O3 -12.5481 -6.1929 -1.5947 O.2 1 noname -0.2993 5 O4 -4.4265 5.3241 4.8455 O.3 1 noname -0.1073 6 O5 -3.5681 6.1531 7.3339 O.3 1 noname -0.1170 7 O6 -2.7434 7.3915 5.1065 O.2 1 noname -0.1291 8 O7 -1.8795 4.9947 5.6070 O.2 1 noname -0.1291 9 C1 -6.9085 -0.9929 1.3573 C.3 1 noname -0.0002 10 C2 -6.3008 -2.4302 1.6366 C.3 1 noname -0.0277 11 C3 -7.3061 -3.5328 1.1408 C.3 1 noname -0.0083 12 C4 -7.6955 -3.3901 -0.4045 C.3 1 noname -0.0276 13 C5 -9.1425 -3.9975 -0.6694 C.3 1 noname -0.0255 14 C6 -5.8641 -0.1228 2.1802 C.3 1 noname -0.0306 15 C7 -6.9311 -0.7933 -0.2156 C.3 1 noname 0.0603 16 C8 -7.3298 -2.0200 -1.0882 C.3 1 noname -0.0227 17 C9 -5.8655 -2.4191 3.1197 C.3 1 noname -0.0491 18 C10 -9.1057 -5.5303 -0.1484 C.3 1 noname -0.0263 19 C11 -7.0808 -5.0403 1.4619 C.3 1 noname 0.0578 20 C12 -5.5315 -0.9473 3.4471 C.3 1 noname -0.0492 21 C13 -8.4353 -5.7882 1.2447 C.3 1 noname -0.0229 22 C14 -8.3916 -0.7390 1.8921 C.3 1 noname -0.0566 23 C15 -9.5870 -4.0226 -2.1904 C.3 1 noname -0.0404 24 C16 -6.1789 1.3513 2.5585 C.3 1 noname -0.0407 25 C17 -10.2278 -3.0540 -0.0509 C.3 1 noname -0.0591 26 C18 -10.4980 -6.2502 -0.2237 C.3 1 noname 0.0095 27 C19 -10.5607 -5.1734 -2.6399 C.3 1 noname 0.0066 28 C20 -11.3359 -5.9039 -1.4971 C.2 1 noname 0.1327 29 C21 -5.0039 1.9386 3.3430 C.3 1 noname -0.0482 30 C22 -6.4007 2.1686 1.2842 C.3 1 noname -0.0622 31 C23 -5.3138 3.3899 3.7154 C.3 1 noname -0.0274 32 C24 -4.1389 3.9772 4.4999 C.3 1 noname 0.0724 33 H1 -5.3670 -2.5736 1.0741 H 1 noname 0.0313 34 H2 -8.1807 -3.3025 1.7529 H 1 noname 0.0335 35 H3 -7.0222 -4.0470 -0.9739 H 1 noname 0.0313 36 H4 -4.9209 -0.0561 1.6303 H 1 noname 0.0312 37 H5 -7.6331 -0.0137 -0.5202 H 1 noname 0.0606 38 H6 -8.1253 -1.7335 -1.7761 H 1 noname 0.0296 39 H7 -6.5006 -2.2125 -1.7691 H 1 noname 0.0296 40 H8 -6.6948 -2.7510 3.7443 H 1 noname 0.0270 41 H9 -5.0282 -3.0895 3.3134 H 1 noname 0.0270 42 H10 -8.4589 -6.1010 -0.8340 H 1 noname 0.0313 43 H11 -6.7495 -5.1777 2.4910 H 1 noname 0.0603 44 H12 -6.1547 -0.6087 4.2748 H 1 noname 0.0270 45 H13 -4.4766 -0.8072 3.6830 H 1 noname 0.0270 46 H14 -9.1313 -5.5173 2.0386 H 1 noname 0.0296 47 H15 -8.2837 -6.8589 1.3810 H 1 noname 0.0296 48 H16 -8.6988 0.2767 1.6429 H 1 noname 0.0237 49 H17 -9.0731 -1.4498 1.4247 H 1 noname 0.0237 50 H18 -8.4153 -0.8706 2.9739 H 1 noname 0.0237 51 H19 -10.0164 -3.0576 -2.4594 H 1 noname 0.0277 52 H20 -8.6937 -4.1526 -2.8014 H 1 noname 0.0277 53 H21 -7.0787 1.3846 3.1727 H 1 noname 0.0303 54 H22 -11.2183 -3.4711 -0.2330 H 1 noname 0.0236 55 H23 -10.0628 -2.9653 1.0229 H 1 noname 0.0236 56 H24 -10.1581 -2.0688 -0.5119 H 1 noname 0.0236 57 H25 -11.0780 -6.0136 0.6683 H 1 noname 0.0349 58 H26 -10.3853 -7.3313 -0.1422 H 1 noname 0.0349 59 H27 -11.2708 -4.7843 -3.3695 H 1 noname 0.0346 60 H28 -9.8948 -5.9247 -3.0645 H 1 noname 0.0346 61 H29 -4.9861 -1.0340 -0.4959 H 1 noname 0.2104 62 H30 -4.8459 1.3564 4.2508 H 1 noname 0.0270 63 H31 -4.1041 1.9053 2.7287 H 1 noname 0.0270 64 H32 -5.2685 -5.2439 0.6984 H 1 noname 0.2104 65 H33 -6.6215 3.2025 1.5495 H 1 noname 0.0233 66 H34 -7.2378 1.7502 0.7253 H 1 noname 0.0233 67 H35 -5.5009 2.1353 0.6700 H 1 noname 0.0233 68 H36 -6.2137 3.4231 4.3296 H 1 noname 0.0291 69 H37 -5.4719 3.9721 2.8076 H 1 noname 0.0291 70 H38 -3.9809 3.3949 5.4077 H 1 noname 0.0586 71 H39 -3.2390 3.9439 3.8857 H 1 noname 0.0586 72 H40 -3.6388 5.2702 7.7533 H 1 noname 0.2408 @BOND 1 1 5 1 2 1 6 1 3 1 7 2 4 1 8 2 5 15 2 1 6 2 61 1 7 19 3 1 8 3 64 1 9 4 28 2 10 5 32 1 11 6 72 1 12 9 10 1 13 9 14 1 14 9 15 1 15 9 22 1 16 10 11 1 17 10 17 1 18 10 33 1 19 11 12 1 20 11 19 1 21 11 34 1 22 12 13 1 23 12 16 1 24 12 35 1 25 13 18 1 26 13 23 1 27 13 25 1 28 14 20 1 29 14 24 1 30 14 36 1 31 15 16 1 32 15 37 1 33 16 38 1 34 16 39 1 35 17 20 1 36 17 40 1 37 17 41 1 38 18 21 1 39 18 26 1 40 18 42 1 41 19 21 1 42 19 43 1 43 20 44 1 44 20 45 1 45 21 46 1 46 21 47 1 47 22 48 1 48 22 49 1 49 22 50 1 50 23 27 1 51 23 51 1 52 23 52 1 53 24 29 1 54 24 30 1 55 24 53 1 56 25 54 1 57 25 55 1 58 25 56 1 59 26 28 1 60 26 57 1 61 26 58 1 62 27 28 1 63 27 59 1 64 27 60 1 65 29 31 1 66 29 62 1 67 29 63 1 68 30 65 1 69 30 66 1 70 30 67 1 71 31 32 1 72 31 68 1 73 31 69 1 74 32 70 1 75 32 71 1 @SUBSTRUCTURE 1 noname 1