@MOLECULE 66876958 45 45 1 SMALL USER_CHARGES @ATOM 1 O1 1.3726 9.6926 1.3291 O.3 1 noname -0.3413 2 O2 3.0482 8.2107 0.6855 O.3 1 noname -0.3470 3 O3 -1.2407 7.8179 -1.2303 O.3 1 noname -0.3873 4 O4 -1.7413 10.8043 -0.4018 O.3 1 noname -0.3874 5 O5 2.0034 9.0978 -1.7009 O.3 1 noname -0.3849 6 O6 0.8161 11.6990 3.0443 O.3 1 noname -0.3934 7 O7 5.3221 7.0595 3.3503 O.3 1 noname -0.3878 8 O8 6.3786 5.5404 1.1680 O.3 1 noname -0.3870 9 O9 4.6071 3.5111 1.0000 O.3 1 noname -0.3823 10 O10 2.1221 3.9694 2.5694 O.2 1 noname -0.2785 11 O11 0.5919 5.0053 0.4936 O.3 1 noname -0.3884 12 C1 -0.3465 8.9172 -1.0370 C.3 1 noname 0.1134 13 C2 -0.8729 9.8060 0.1333 C.3 1 noname 0.1112 14 C3 1.1142 8.4040 -0.8254 C.3 1 noname 0.1333 15 C4 0.2623 10.5115 0.9455 C.3 1 noname 0.1124 16 C5 1.6181 8.4549 0.6482 C.3 1 noname 0.1865 17 C6 -0.2375 11.1321 2.2651 C.3 1 noname 0.0722 18 C7 3.5838 7.9566 1.9941 C.3 1 noname 0.0786 19 C8 4.9495 7.2671 1.9865 C.3 1 noname 0.1064 20 C9 5.0153 5.9216 1.2109 C.3 1 noname 0.1152 21 C10 4.2393 4.6632 1.7544 C.3 1 noname 0.1431 22 C11 2.7523 4.6013 1.6738 C.2 1 noname 0.1735 23 C12 2.0319 5.0924 0.4641 C.3 1 noname 0.1045 24 H1 -0.4010 9.4688 -1.9807 H 1 noname 0.0658 25 H2 -1.4737 9.1691 0.7939 H 1 noname 0.0657 26 H3 1.1508 7.3637 -1.1335 H 1 noname 0.0682 27 H4 0.6874 11.3050 0.3328 H 1 noname 0.0657 28 H5 1.0706 7.6745 1.1998 H 1 noname 0.0951 29 H6 -0.9812 11.8986 2.0473 H 1 noname 0.0591 30 H7 -0.6925 10.3429 2.8635 H 1 noname 0.0591 31 H8 2.8766 7.3556 2.5658 H 1 noname 0.0595 32 H9 3.6546 8.8996 2.5360 H 1 noname 0.0595 33 H10 5.7123 7.9353 1.5705 H 1 noname 0.0653 34 H11 4.7330 6.0772 0.1682 H 1 noname 0.0660 35 H12 -2.1331 8.1576 -1.4506 H 1 noname 0.2106 36 H13 -2.4950 10.3725 -0.8557 H 1 noname 0.2106 37 H14 1.9669 10.0582 -1.5095 H 1 noname 0.2108 38 H15 4.5470 4.4399 2.7802 H 1 noname 0.0712 39 H16 0.4454 12.0779 3.8685 H 1 noname 0.2101 40 H17 5.3735 7.9235 3.8100 H 1 noname 0.2106 41 H18 6.8971 6.2330 0.7078 H 1 noname 0.2107 42 H19 5.5717 3.3599 1.0842 H 1 noname 0.2111 43 H20 2.3295 6.1202 0.2562 H 1 noname 0.0647 44 H21 2.4226 4.5395 -0.3901 H 1 noname 0.0647 45 H22 0.3234 4.0693 0.6038 H 1 noname 0.2106 @BOND 1 1 15 1 2 1 16 1 3 16 2 1 4 2 18 1 5 12 3 1 6 3 35 1 7 13 4 1 8 4 36 1 9 14 5 1 10 5 37 1 11 6 17 1 12 6 39 1 13 19 7 1 14 7 40 1 15 20 8 1 16 8 41 1 17 21 9 1 18 9 42 1 19 10 22 2 20 11 23 1 21 11 45 1 22 12 13 1 23 12 14 1 24 12 24 1 25 13 15 1 26 13 25 1 27 14 16 1 28 14 26 1 29 15 17 1 30 15 27 1 31 16 28 1 32 17 29 1 33 17 30 1 34 18 19 1 35 18 31 1 36 18 32 1 37 19 20 1 38 19 33 1 39 20 21 1 40 20 34 1 41 21 22 1 42 21 38 1 43 22 23 1 44 23 43 1 45 23 44 1 @SUBSTRUCTURE 1 noname 1