@MOLECULE 91865037 45 46 1 SMALL USER_CHARGES @ATOM 1 O1 -1.8568 -1.5321 0.0966 O.3 1 noname -0.2008 2 O2 -2.0200 0.5785 0.8656 O.2 1 noname -0.2578 3 N1 0.4224 -3.0168 0.9035 N.3 1 noname -0.3008 4 C1 0.2569 -2.5411 -0.4690 C.3 1 noname 0.0295 5 C2 -0.5821 -1.2616 -0.4676 C.3 1 noname 0.1053 6 C3 1.2241 -4.2394 0.9022 C.3 1 noname -0.0045 7 C4 1.0987 -1.9914 1.6965 C.3 1 noname -0.0045 8 C5 -0.7474 -0.7866 -1.8382 C.2 1 noname -0.0415 9 C6 1.2719 -2.4893 3.1328 C.3 1 noname -0.0524 10 C7 0.5164 -5.3124 0.0724 C.3 1 noname -0.0524 11 C8 -0.7628 -1.6939 -2.8911 C.2 1 noname -0.0484 12 C9 -0.8893 0.5730 -2.0902 C.2 1 noname -0.0484 13 C10 -2.5242 -0.5598 0.7537 C.2 1 noname 0.0892 14 C11 -0.9202 -1.2416 -4.1960 C.2 1 noname -0.0582 15 C12 -1.0467 1.0253 -3.3951 C.2 1 noname -0.0582 16 C13 -1.0621 0.1180 -4.4480 C.2 1 noname -0.0610 17 C14 -3.7720 -0.8246 1.3060 C.2 1 noname -0.0033 18 C15 -4.4591 0.1765 1.9826 C.2 1 noname -0.0059 19 C16 -4.3326 -2.0904 1.1817 C.2 1 noname -0.0059 20 C17 -5.7069 -0.0883 2.5349 C.2 1 noname -0.0428 21 C18 -5.5804 -2.3552 1.7339 C.2 1 noname -0.0428 22 C19 -6.2676 -1.3541 2.4105 C.2 1 noname -0.0354 23 H1 -0.2473 -3.3055 -1.0601 H 1 noname 0.0461 24 H2 1.2354 -2.3334 -0.9020 H 1 noname 0.0461 25 H3 -0.0779 -0.4972 0.1236 H 1 noname 0.0675 26 H4 1.3475 -4.5940 1.9255 H 1 noname 0.0427 27 H5 2.2026 -4.0317 0.4691 H 1 noname 0.0427 28 H6 0.5010 -1.0799 1.6975 H 1 noname 0.0427 29 H7 2.0772 -1.7838 1.2634 H 1 noname 0.0427 30 H8 1.7761 -1.7248 3.7240 H 1 noname 0.0243 31 H9 0.2934 -2.6969 3.5659 H 1 noname 0.0243 32 H10 1.1141 -6.2239 0.0714 H 1 noname 0.0243 33 H11 -0.4621 -5.5200 0.5054 H 1 noname 0.0243 34 H12 0.3930 -4.9577 -0.9509 H 1 noname 0.0243 35 H13 1.8696 -3.4008 3.1318 H 1 noname 0.0243 36 H14 -0.6586 -2.6915 -2.7062 H 1 noname 0.0626 37 H15 -0.8780 1.2388 -1.3175 H 1 noname 0.0626 38 H16 -0.9315 -1.9074 -4.9687 H 1 noname 0.0622 39 H17 -1.1508 2.0230 -3.5800 H 1 noname 0.0622 40 H18 -1.1776 0.4499 -5.4056 H 1 noname 0.0622 41 H19 -4.0477 1.1053 2.0739 H 1 noname 0.0631 42 H20 -3.8284 -2.8250 0.6851 H 1 noname 0.0631 43 H21 -6.2112 0.6463 3.0314 H 1 noname 0.0622 44 H22 -5.9918 -3.2841 1.6427 H 1 noname 0.0622 45 H23 -7.1832 -1.5484 2.8158 H 1 noname 0.0622 @BOND 1 5 1 1 2 1 13 1 3 2 13 2 4 3 4 1 5 3 6 1 6 3 7 1 7 4 5 1 8 4 23 1 9 4 24 1 10 5 8 1 11 5 25 1 12 6 10 1 13 6 26 1 14 6 27 1 15 7 9 1 16 7 28 1 17 7 29 1 18 8 11 2 19 8 12 1 20 9 30 1 21 9 31 1 22 9 35 1 23 10 32 1 24 10 33 1 25 10 34 1 26 11 14 1 27 11 36 1 28 12 15 2 29 12 37 1 30 13 17 1 31 14 16 2 32 14 38 1 33 15 16 1 34 15 39 1 35 16 40 1 36 17 18 2 37 17 19 1 38 18 20 1 39 18 41 1 40 19 21 2 41 19 42 1 42 20 22 2 43 20 43 1 44 21 22 1 45 21 44 1 46 22 45 1 @SUBSTRUCTURE 1 noname 1