@MOLECULE 76968419 52 53 1 SMALL USER_CHARGES @ATOM 1 O1 -7.2446 -2.1565 2.7584 O.3 1 noname -0.2732 2 O2 -4.7857 -3.2957 1.9954 O.3 1 noname -0.3892 3 O3 2.0924 2.4219 -1.5395 O.3 1 noname -0.2673 4 O4 2.6504 0.9704 -3.7954 O.3 1 noname -0.2684 5 N1 -2.7243 -1.5647 1.0985 N.3 1 noname -0.3137 6 C1 -4.1366 -1.2733 0.8577 C.3 1 noname 0.0236 7 C2 -4.9820 -1.8895 1.9742 C.3 1 noname 0.0904 8 C3 -1.9164 -0.9759 0.0317 C.3 1 noname -0.0006 9 C4 -0.4385 -1.2808 0.2837 C.3 1 noname 0.0128 10 C5 0.3683 -0.6928 -0.7817 C.2 1 noname -0.0587 11 C6 -6.4600 -1.5846 1.7222 C.3 1 noname 0.0806 12 C7 0.8533 0.6033 -0.6515 C.2 1 noname -0.0242 13 C8 0.6514 -1.4292 -1.9261 C.2 1 noname -0.0650 14 C9 1.6214 1.1631 -1.6659 C.2 1 noname 0.0237 15 C10 1.4194 -0.8694 -2.9404 C.2 1 noname -0.0236 16 C11 1.9044 0.4268 -2.8103 C.2 1 noname 0.0178 17 C12 -8.5487 -1.8875 2.5360 C.2 1 noname -0.0028 18 C13 -9.5145 -2.3480 3.4233 C.2 1 noname -0.0365 19 C14 -10.8572 -2.0710 3.1944 C.2 1 noname -0.0499 20 C15 -8.9257 -1.1500 1.4197 C.2 1 noname -0.0399 21 C16 -11.2342 -1.3335 2.0781 C.2 1 noname -0.0778 22 C17 -10.2685 -0.8730 1.1908 C.2 1 noname -0.0544 23 C18 -11.8716 -2.5547 4.1264 C.3 1 noname -0.0004 24 C19 1.1474 3.3369 -2.0744 C.3 1 noname 0.0424 25 C20 4.0221 0.6875 -3.5615 C.3 1 noname 0.0424 26 H1 -4.4366 -1.6966 -0.1009 H 1 noname 0.0455 27 H2 -4.2873 -0.1939 0.8414 H 1 noname 0.0455 28 H3 -4.6820 -1.4663 2.9328 H 1 noname 0.0638 29 H4 -2.2164 -1.3991 -0.9269 H 1 noname 0.0431 30 H5 -2.0671 0.1035 0.0154 H 1 noname 0.0431 31 H6 -0.2878 -2.3602 0.3000 H 1 noname 0.0329 32 H7 -0.1385 -0.8575 1.2423 H 1 noname 0.0329 33 H8 -2.4430 -1.1678 1.9974 H 1 noname 0.1223 34 H9 -6.7600 -2.0079 0.7635 H 1 noname 0.0599 35 H10 -6.6107 -0.5052 1.7059 H 1 noname 0.0599 36 H11 0.6456 1.1437 0.1883 H 1 noname 0.0654 37 H12 0.2955 -2.3803 -2.0216 H 1 noname 0.0626 38 H13 -5.3272 -3.6904 2.7105 H 1 noname 0.2106 39 H14 1.6271 -1.4097 -3.7803 H 1 noname 0.0651 40 H15 -9.2379 -2.8891 4.2425 H 1 noname 0.0652 41 H16 -8.2170 -0.8120 0.7686 H 1 noname 0.0650 42 H17 -12.2195 -1.1302 1.9101 H 1 noname 0.0625 43 H18 -10.5451 -0.3318 0.3716 H 1 noname 0.0623 44 H19 -12.5657 -3.2099 3.6001 H 1 noname 0.0279 45 H20 -12.4165 -1.7072 4.5424 H 1 noname 0.0279 46 H21 -11.3900 -3.1081 4.9326 H 1 noname 0.0279 47 H22 1.5277 4.3533 -1.9724 H 1 noname 0.0535 48 H23 0.2059 3.2451 -1.5328 H 1 noname 0.0535 49 H24 0.9831 3.1146 -3.1288 H 1 noname 0.0535 50 H25 4.6244 1.1264 -4.3569 H 1 noname 0.0535 51 H26 4.1728 -0.3920 -3.5452 H 1 noname 0.0535 52 H27 4.3221 1.1107 -2.6029 H 1 noname 0.0535 @BOND 1 1 11 1 2 1 17 1 3 7 2 1 4 2 38 1 5 3 14 1 6 3 24 1 7 4 16 1 8 4 25 1 9 5 6 1 10 5 8 1 11 5 33 1 12 6 7 1 13 6 26 1 14 6 27 1 15 7 11 1 16 7 28 1 17 8 9 1 18 8 29 1 19 8 30 1 20 9 10 1 21 9 31 1 22 9 32 1 23 10 12 2 24 10 13 1 25 11 34 1 26 11 35 1 27 12 14 1 28 12 36 1 29 13 15 2 30 13 37 1 31 14 16 2 32 15 16 1 33 15 39 1 34 17 18 1 35 17 20 2 36 18 19 2 37 18 40 1 38 19 21 1 39 19 23 1 40 20 22 1 41 20 41 1 42 21 22 2 43 21 42 1 44 22 43 1 45 23 44 1 46 23 45 1 47 23 46 1 48 24 47 1 49 24 48 1 50 24 49 1 51 25 50 1 52 25 51 1 53 25 52 1 @SUBSTRUCTURE 1 noname 1