@MOLECULE 119025964 76 76 1 SMALL USER_CHARGES @ATOM 1 S1 3.7725 -3.5090 2.1221 S 1 noname 0.0469 2 S2 3.2002 0.4546 -2.3129 S 1 noname 0.0468 3 O1 4.6226 -3.1955 0.8155 O.2 1 noname -0.1909 4 O2 2.5012 -4.3802 1.7310 O.2 1 noname -0.1909 5 O3 3.7133 1.5103 -3.3854 O.2 1 noname -0.1909 6 O4 4.3520 -0.6000 -2.0142 O.2 1 noname -0.1909 7 O5 0.4603 -2.3158 2.7875 O.3 1 noname -0.2843 8 C1 4.7884 -4.4226 3.2940 C.3 1 noname 0.0575 9 C2 5.7459 -5.3407 2.5315 C.3 1 noname -0.0369 10 C3 1.7548 -0.4022 -2.9585 C.3 1 noname 0.0575 11 C4 0.7301 0.6233 -3.4474 C.3 1 noname -0.0369 12 C5 6.6094 -6.1172 3.5276 C.3 1 noname -0.0521 13 C6 -0.4985 -0.1050 -3.9961 C.3 1 noname -0.0521 14 C7 3.2335 -1.9641 2.8723 C.3 1 noname 0.0847 15 C8 2.7607 1.3102 -0.7915 C.3 1 noname 0.0822 16 C9 7.5669 -7.0353 2.7652 C.3 1 noname -0.0532 17 C10 -1.5232 0.9205 -4.4850 C.3 1 noname -0.0532 18 C11 2.3904 -1.2338 1.9302 C.2 1 noname -0.0189 19 C12 2.1599 0.3631 0.1433 C.2 1 noname -0.0589 20 C13 8.4305 -7.8118 3.7612 C.3 1 noname -0.0533 21 C14 -2.7518 0.1922 -5.0337 C.3 1 noname -0.0533 22 C15 2.9624 -0.3322 1.0402 C.2 1 noname -0.0436 23 C16 9.3880 -8.7299 2.9988 C.3 1 noname -0.0535 24 C17 -3.7765 1.2178 -5.5227 C.3 1 noname -0.0535 25 C18 1.0159 -1.4401 1.9232 C.2 1 noname -0.0003 26 C19 0.7853 0.1568 0.1363 C.2 1 noname -0.0489 27 C20 0.2133 -0.7448 1.0263 C.2 1 noname -0.0257 28 C21 10.2515 -9.5064 3.9949 C.3 1 noname -0.0561 29 C22 -5.0051 0.4895 -6.0714 C.3 1 noname -0.0561 30 C23 -1.2305 -0.9615 1.0189 C.3 1 noname 0.0095 31 C24 11.2090 -10.4244 3.2324 C.3 1 noname -0.0654 32 C25 -6.0298 1.5150 -6.5603 C.3 1 noname -0.0654 33 H1 4.1474 -5.0224 3.9402 H 1 noname 0.0463 34 H2 5.3624 -3.7222 3.9005 H 1 noname 0.0463 35 H3 5.1719 -6.0411 1.9250 H 1 noname 0.0279 36 H4 6.3869 -4.7410 1.8853 H 1 noname 0.0279 37 H5 1.3117 -1.0115 -2.1707 H 1 noname 0.0463 38 H6 2.0527 -1.0425 -3.7888 H 1 noname 0.0463 39 H7 0.4321 1.2636 -2.6171 H 1 noname 0.0279 40 H8 1.1732 1.2326 -4.2351 H 1 noname 0.0279 41 H9 5.9685 -6.7169 4.1738 H 1 noname 0.0267 42 H10 7.1835 -5.4168 4.1342 H 1 noname 0.0267 43 H11 -0.9416 -0.7143 -3.2083 H 1 noname 0.0267 44 H12 -0.2006 -0.7453 -4.8264 H 1 noname 0.0267 45 H13 2.6654 -2.1785 3.7775 H 1 noname 0.0514 46 H14 4.1045 -1.3594 3.1247 H 1 noname 0.0514 47 H15 2.0470 2.1035 -1.0139 H 1 noname 0.0513 48 H16 3.6567 1.7420 -0.3456 H 1 noname 0.0513 49 H17 6.9929 -7.7357 2.1586 H 1 noname 0.0266 50 H18 8.2079 -6.4356 2.1190 H 1 noname 0.0266 51 H19 -1.8212 1.5608 -3.6547 H 1 noname 0.0266 52 H20 -1.0801 1.5298 -5.2728 H 1 noname 0.0266 53 H21 7.7895 -8.4115 4.4075 H 1 noname 0.0266 54 H22 9.0045 -7.1114 4.3678 H 1 noname 0.0266 55 H23 -3.1949 -0.4170 -4.2460 H 1 noname 0.0266 56 H24 -2.4539 -0.4480 -5.8641 H 1 noname 0.0266 57 H25 3.9711 -0.1808 1.0453 H 1 noname 0.0630 58 H26 8.8140 -9.4303 2.3922 H 1 noname 0.0266 59 H27 10.0290 -8.1301 2.3526 H 1 noname 0.0266 60 H28 -4.0745 1.8580 -4.6924 H 1 noname 0.0266 61 H29 -3.3334 1.8270 -6.3104 H 1 noname 0.0266 62 H30 0.1963 0.6671 -0.5219 H 1 noname 0.0629 63 H31 9.6105 -10.1061 4.6411 H 1 noname 0.0264 64 H32 10.8255 -8.8060 4.6015 H 1 noname 0.0264 65 H33 -5.4482 -0.1198 -5.2836 H 1 noname 0.0264 66 H34 -4.7072 -0.1508 -6.9017 H 1 noname 0.0264 67 H35 -1.7401 -0.0218 1.2322 H 1 noname 0.0280 68 H36 -1.5381 -1.3273 0.0393 H 1 noname 0.0280 69 H37 -1.4914 -1.6970 1.7798 H 1 noname 0.0280 70 H38 11.8242 -10.9777 3.9421 H 1 noname 0.0230 71 H39 10.6350 -11.1249 2.6259 H 1 noname 0.0230 72 H40 11.8500 -9.8247 2.5862 H 1 noname 0.0230 73 H41 -6.9051 0.9962 -6.9512 H 1 noname 0.0230 74 H42 -6.3277 2.1553 -5.7300 H 1 noname 0.0230 75 H43 -5.5867 2.1243 -7.3481 H 1 noname 0.0230 76 H44 1.1019 -3.0290 2.9875 H 1 noname 0.2182 @BOND 1 1 3 2 2 1 4 2 3 1 8 1 4 1 14 1 5 2 5 2 6 2 6 2 7 2 10 1 8 2 15 1 9 7 25 1 10 7 76 1 11 8 9 1 12 8 33 1 13 8 34 1 14 9 12 1 15 9 35 1 16 9 36 1 17 10 11 1 18 10 37 1 19 10 38 1 20 11 13 1 21 11 39 1 22 11 40 1 23 12 16 1 24 12 41 1 25 12 42 1 26 13 17 1 27 13 43 1 28 13 44 1 29 14 18 1 30 14 45 1 31 14 46 1 32 15 19 1 33 15 47 1 34 15 48 1 35 16 20 1 36 16 49 1 37 16 50 1 38 17 21 1 39 17 51 1 40 17 52 1 41 18 22 1 42 18 25 2 43 19 22 2 44 19 26 1 45 20 23 1 46 20 53 1 47 20 54 1 48 21 24 1 49 21 55 1 50 21 56 1 51 22 57 1 52 23 28 1 53 23 58 1 54 23 59 1 55 24 29 1 56 24 60 1 57 24 61 1 58 25 27 1 59 26 27 2 60 26 62 1 61 27 30 1 62 28 31 1 63 28 63 1 64 28 64 1 65 29 32 1 66 29 65 1 67 29 66 1 68 30 67 1 69 30 68 1 70 30 69 1 71 31 70 1 72 31 71 1 73 31 72 1 74 32 73 1 75 32 74 1 76 32 75 1 @SUBSTRUCTURE 1 noname 1