@MOLECULE 119025818 91 92 1 SMALL USER_CHARGES @ATOM 1 P1 -3.7390 13.3968 -14.5571 P 1 noname 0.0294 2 P2 -3.3142 7.4548 -17.5901 P 1 noname 0.0292 3 O1 -4.6493 12.2747 -13.8493 O.3 1 noname -0.1135 4 O2 -4.1711 7.2605 -16.2429 O.3 1 noname -0.1162 5 O3 -2.2051 12.9808 -14.5218 O.3 1 noname -0.1624 6 O4 -3.8920 14.7457 -13.7176 O.3 1 noname -0.1624 7 O5 -4.1698 13.6069 -15.9453 O.2 1 noname -0.1934 8 O6 -1.8514 7.9388 -17.2030 O.3 1 noname -0.1624 9 O7 -3.2293 6.0089 -18.2395 O.3 1 noname -0.1624 10 O8 -3.9044 8.4088 -18.5411 O.2 1 noname -0.1934 11 C1 -6.7427 11.7828 -5.4583 C.3 1 noname -0.0442 12 C2 -7.2196 12.2982 -6.8623 C.3 1 noname -0.0507 13 C3 -9.5503 10.7174 -9.5106 C.3 1 noname -0.0442 14 C4 -8.1132 11.2552 -7.5145 C.3 1 noname -0.0528 15 C5 -8.6021 11.7746 -8.8595 C.3 1 noname -0.0507 16 C6 -5.8039 12.8236 -4.7929 C.3 1 noname -0.0507 17 C7 -10.0019 11.2393 -10.8965 C.3 1 noname -0.0504 18 C8 -4.5730 13.1019 -5.6719 C.3 1 noname -0.0528 19 C9 -3.6553 14.1717 -5.0779 C.3 1 noname -0.0509 20 C10 -7.9194 11.4908 -4.4682 C.3 1 noname -0.0625 21 C11 -8.8167 11.5105 -11.8616 C.3 1 noname -0.0493 22 C12 -10.8143 10.3900 -8.6407 C.3 1 noname -0.0625 23 C13 -2.4713 14.4740 -6.0533 C.3 1 noname -0.0471 24 C14 -9.3335 12.0459 -13.2012 C.3 1 noname -0.0323 25 C15 -1.5439 15.5072 -5.3661 C.3 1 noname -0.0628 26 C16 -2.9115 15.0017 -7.4692 C.3 1 noname -0.0628 27 C17 -8.1884 12.3780 -14.0370 C.2 1 noname -0.0783 28 C18 -7.7244 11.3952 -14.8407 C.2 1 noname -0.0796 29 C19 -7.6187 13.7315 -13.8954 C.3 1 noname -0.0439 30 C20 -6.6268 11.5444 -15.7673 C.3 1 noname -0.0065 31 C21 -5.5616 10.5934 -15.3667 C.2 1 noname 0.0081 32 C22 -5.4887 9.2726 -15.9235 C.2 1 noname 0.0155 33 C23 -4.5899 11.0053 -14.3924 C.2 1 noname 0.0279 34 C24 -3.5631 10.1261 -13.9438 C.2 1 noname 0.0001 35 C25 -4.3724 8.4530 -15.5880 C.2 1 noname 0.0166 36 C26 -3.4354 8.8488 -14.5697 C.2 1 noname 0.0068 37 C27 -6.5108 8.7487 -16.8801 C.3 1 noname 0.0165 38 C28 -2.5705 10.4901 -12.9587 C.2 1 noname -0.0329 39 C29 -2.3524 8.0006 -14.2222 C.2 1 noname -0.0311 40 C30 -1.4836 9.6398 -12.6407 C.2 1 noname -0.0537 41 C31 -1.3784 8.3902 -13.2747 C.2 1 noname -0.0535 42 H1 -6.1711 10.8530 -5.6129 H 1 noname 0.0300 43 H2 -7.7595 13.2516 -6.7570 H 1 noname 0.0269 44 H3 -6.3958 12.4460 -7.5814 H 1 noname 0.0269 45 H4 -8.9809 9.7869 -9.6603 H 1 noname 0.0300 46 H5 -8.9840 11.1365 -6.8745 H 1 noname 0.0267 47 H6 -7.5539 10.3115 -7.6504 H 1 noname 0.0267 48 H7 -9.1290 12.7312 -8.7261 H 1 noname 0.0269 49 H8 -7.6939 11.9619 -9.4552 H 1 noname 0.0269 50 H9 -6.3528 13.7642 -4.6516 H 1 noname 0.0269 51 H10 -5.4738 12.4632 -3.8111 H 1 noname 0.0269 52 H11 -10.6638 10.4977 -11.3487 H 1 noname 0.0269 53 H12 -10.5789 12.1600 -10.7623 H 1 noname 0.0269 54 H13 -4.9410 13.5448 -6.5903 H 1 noname 0.0267 55 H14 -4.0265 12.1737 -5.8914 H 1 noname 0.0267 56 H15 -4.2453 15.0838 -4.9190 H 1 noname 0.0269 57 H16 -3.2996 13.8239 -4.0968 H 1 noname 0.0269 58 H17 -7.5307 11.1979 -3.4884 H 1 noname 0.0233 59 H18 -8.5698 10.6775 -4.8153 H 1 noname 0.0233 60 H19 -8.5254 12.3962 -4.3626 H 1 noname 0.0233 61 H20 -8.2231 10.5956 -11.9731 H 1 noname 0.0270 62 H21 -8.1676 12.2861 -11.4490 H 1 noname 0.0270 63 H22 -11.4771 9.6958 -9.1651 H 1 noname 0.0233 64 H23 -11.3554 11.3181 -8.4320 H 1 noname 0.0233 65 H24 -10.5585 9.9218 -7.6801 H 1 noname 0.0233 66 H25 -1.9025 13.5423 -6.1883 H 1 noname 0.0297 67 H26 -10.0082 11.3123 -13.6470 H 1 noname 0.0312 68 H27 -9.9331 12.9431 -13.0151 H 1 noname 0.0312 69 H28 -0.6764 15.7064 -5.9936 H 1 noname 0.0233 70 H29 -2.0359 15.2559 -8.0736 H 1 noname 0.0233 71 H30 -3.4940 14.2646 -8.0425 H 1 noname 0.0233 72 H31 -3.5313 15.8945 -7.3449 H 1 noname 0.0233 73 H32 -2.0824 16.4430 -5.2022 H 1 noname 0.0233 74 H33 -1.1904 15.1388 -4.3992 H 1 noname 0.0233 75 H34 -8.1391 10.4829 -14.7732 H 1 noname 0.0578 76 H35 -8.3795 14.4503 -14.1120 H 1 noname 0.0276 77 H36 -7.3214 13.9211 -12.8813 H 1 noname 0.0276 78 H37 -6.7578 13.9938 -14.5003 H 1 noname 0.0276 79 H38 -7.0294 11.3396 -16.7724 H 1 noname 0.0360 80 H39 -6.2551 12.5691 -15.8385 H 1 noname 0.0360 81 H40 -6.9827 7.8616 -16.4577 H 1 noname 0.0280 82 H41 -7.2673 9.5129 -17.0580 H 1 noname 0.0280 83 H42 -6.0275 8.4895 -17.8221 H 1 noname 0.0280 84 H43 -2.5883 11.3903 -12.4524 H 1 noname 0.0630 85 H44 -2.2327 7.0787 -14.6427 H 1 noname 0.0630 86 H45 -0.7780 9.9235 -11.9502 H 1 noname 0.0622 87 H46 -0.6072 7.7534 -13.0557 H 1 noname 0.0622 88 H47 -1.6681 13.6756 -14.9568 H 1 noname 0.2283 89 H48 -3.5915 14.5936 -12.7973 H 1 noname 0.2283 90 H49 -1.3210 8.0602 -18.0181 H 1 noname 0.2283 91 H50 -4.1335 5.6832 -18.4310 H 1 noname 0.2283 @BOND 1 1 3 1 2 1 5 1 3 1 6 1 4 1 7 2 5 2 4 1 6 2 8 1 7 2 9 1 8 2 10 2 9 3 33 1 10 4 35 1 11 5 88 1 12 6 89 1 13 8 90 1 14 9 91 1 15 11 12 1 16 11 16 1 17 11 20 1 18 11 42 1 19 12 14 1 20 12 43 1 21 12 44 1 22 13 15 1 23 13 17 1 24 13 22 1 25 13 45 1 26 14 15 1 27 14 46 1 28 14 47 1 29 15 48 1 30 15 49 1 31 16 18 1 32 16 50 1 33 16 51 1 34 17 21 1 35 17 52 1 36 17 53 1 37 18 19 1 38 18 54 1 39 18 55 1 40 19 23 1 41 19 56 1 42 19 57 1 43 20 58 1 44 20 59 1 45 20 60 1 46 21 24 1 47 21 61 1 48 21 62 1 49 22 63 1 50 22 64 1 51 22 65 1 52 23 25 1 53 23 26 1 54 23 66 1 55 24 27 1 56 24 67 1 57 24 68 1 58 25 69 1 59 25 73 1 60 25 74 1 61 26 70 1 62 26 71 1 63 26 72 1 64 27 28 2 65 27 29 1 66 28 30 1 67 28 75 1 68 29 76 1 69 29 77 1 70 29 78 1 71 30 31 1 72 30 79 1 73 30 80 1 74 31 32 1 75 31 33 2 76 32 35 2 77 32 37 1 78 33 34 1 79 34 36 1 80 34 38 2 81 35 36 1 82 36 39 2 83 37 81 1 84 37 82 1 85 37 83 1 86 38 40 1 87 38 84 1 88 39 41 1 89 39 85 1 90 40 41 2 91 40 86 1 92 41 87 1 @SUBSTRUCTURE 1 noname 1