@MOLECULE 91667964 49 52 1 SMALL USER_CHARGES @ATOM 1 O1 -3.1081 -2.2480 -2.2404 O.3 1 noname -0.3892 2 O2 -2.5140 -4.1934 -4.1869 O.3 1 noname -0.2732 3 N1 -0.9730 -1.2007 -0.6929 N.3 1 noname -0.3085 4 C1 -0.0224 -0.1378 -0.3710 C.3 1 noname 0.0191 5 C2 0.6980 1.4461 1.5385 C.3 1 noname -0.0391 6 C3 0.6759 2.2959 -0.9386 C.3 1 noname -0.0391 7 C4 2.4674 0.5403 -0.1620 C.3 1 noname -0.0391 8 C5 -0.2666 0.2666 1.1322 C.3 1 noname -0.0320 9 C6 -0.2773 1.0975 -1.3245 C.3 1 noname -0.0320 10 C7 1.4702 -0.6267 -0.5373 C.3 1 noname -0.0320 11 C8 2.1625 1.7842 -1.0919 C.3 1 noname -0.0474 12 C9 2.1838 0.9434 1.3340 C.3 1 noname -0.0474 13 C10 0.4138 2.6649 0.5806 C.3 1 noname -0.0474 14 C11 -0.7886 -1.6149 -2.0828 C.3 1 noname 0.0241 15 C12 -1.7835 -2.7274 -2.4197 C.3 1 noname 0.0904 16 C13 -1.5906 -3.1609 -3.8742 C.3 1 noname 0.0806 17 C14 -2.3437 -4.5759 -5.4703 C.2 1 noname -0.0006 18 C15 -3.1400 -5.5806 -6.0076 C.2 1 noname -0.0309 19 C16 -1.3721 -3.9651 -6.2545 C.2 1 noname -0.0309 20 C17 -2.9647 -5.9744 -7.3290 C.2 1 noname -0.0523 21 C18 -1.1968 -4.3589 -7.5760 C.2 1 noname -0.0523 22 C19 -1.9931 -5.3636 -8.1133 C.2 1 noname -0.0727 23 H1 3.4981 0.2060 -0.2802 H 1 noname 0.0303 24 H2 0.4904 3.1507 -1.5890 H 1 noname 0.0303 25 H3 0.5237 1.7243 2.5779 H 1 noname 0.0303 26 H4 1.6478 -1.4806 0.1164 H 1 noname 0.0288 27 H5 1.6437 -0.9195 -1.5728 H 1 noname 0.0288 28 H6 -1.3159 1.4164 -1.2362 H 1 noname 0.0288 29 H7 -0.0984 0.8106 -2.3607 H 1 noname 0.0288 30 H8 -1.3017 0.5835 1.2596 H 1 noname 0.0288 31 H9 -0.0814 -0.5927 1.7766 H 1 noname 0.0288 32 H10 2.3488 1.5149 -2.1315 H 1 noname 0.0272 33 H11 2.8429 2.5933 -0.8263 H 1 noname 0.0272 34 H12 2.3702 0.0874 1.9826 H 1 noname 0.0272 35 H13 2.8643 1.7482 1.6121 H 1 noname 0.0272 36 H14 -0.6195 2.9896 0.7025 H 1 noname 0.0272 37 H15 1.0727 3.4887 0.8551 H 1 noname 0.0272 38 H16 -0.8131 -1.9992 -0.0754 H 1 noname 0.1228 39 H17 -0.9591 -0.7633 -2.7414 H 1 noname 0.0455 40 H18 0.2282 -1.9829 -2.2204 H 1 noname 0.0455 41 H19 -1.6131 -3.5790 -1.7611 H 1 noname 0.0638 42 H20 -1.7610 -2.3093 -4.5329 H 1 noname 0.0599 43 H21 -0.5738 -3.5289 -4.0119 H 1 noname 0.0599 44 H22 -3.7454 -2.9606 -2.4562 H 1 noname 0.2106 45 H23 -3.8530 -6.0288 -5.4321 H 1 noname 0.0650 46 H24 -0.7878 -3.2278 -5.8603 H 1 noname 0.0650 47 H25 -3.5490 -6.7117 -7.7233 H 1 noname 0.0623 48 H26 -0.4838 -3.9107 -8.1515 H 1 noname 0.0623 49 H27 -1.8644 -5.6526 -9.0830 H 1 noname 0.0622 @BOND 1 1 15 1 2 1 44 1 3 2 16 1 4 2 17 1 5 3 4 1 6 3 14 1 7 3 38 1 8 4 8 1 9 4 9 1 10 4 10 1 11 5 8 1 12 5 12 1 13 5 13 1 14 5 25 1 15 6 9 1 16 6 11 1 17 6 13 1 18 6 24 1 19 7 10 1 20 7 11 1 21 7 12 1 22 7 23 1 23 8 30 1 24 8 31 1 25 9 28 1 26 9 29 1 27 10 26 1 28 10 27 1 29 11 32 1 30 11 33 1 31 12 34 1 32 12 35 1 33 13 36 1 34 13 37 1 35 14 15 1 36 14 39 1 37 14 40 1 38 15 16 1 39 15 41 1 40 16 42 1 41 16 43 1 42 17 18 2 43 17 19 1 44 18 20 1 45 18 45 1 46 19 21 2 47 19 46 1 48 20 22 2 49 20 47 1 50 21 22 1 51 21 48 1 52 22 49 1 @SUBSTRUCTURE 1 noname 1