@MOLECULE 92135751 43 46 1 SMALL USER_CHARGES @ATOM 1 N1 -3.9982 -0.8371 -1.9528 N.3 1 noname -0.3056 2 C1 -1.9923 0.2735 -0.5735 C.2 1 noname -0.0420 3 C2 -2.4652 1.2043 -1.6082 C.3 1 noname -0.0182 4 C3 -3.1107 -0.0476 0.3295 C.3 1 noname -0.0182 5 C4 -4.0716 -1.0052 -0.4480 C.3 1 noname 0.0017 6 C5 -3.3778 0.3916 -2.5874 C.3 1 noname 0.0017 7 C6 -0.7569 -0.3443 -0.5682 C.2 1 noname -0.0292 8 C7 0.2462 -0.0779 -1.5670 C.2 1 noname -0.0315 9 C8 -0.4574 -1.4261 0.3298 C.2 1 noname -0.0315 10 C9 -5.3189 -1.0717 -2.5344 C.3 1 noname -0.0133 11 C10 0.6805 -1.1094 -2.4973 C.2 1 noname -0.0306 12 C11 -0.2079 -2.7776 -0.1507 C.2 1 noname -0.0306 13 C12 0.7343 1.2608 -1.7613 C.2 1 noname -0.0446 14 C13 -0.5423 -1.2012 1.7453 C.2 1 noname -0.0446 15 C14 0.3980 -2.4395 -2.4658 C.2 1 noname -0.0407 16 C15 0.0082 -3.1737 -1.4368 C.2 1 noname -0.0407 17 C16 -0.1693 -3.8894 0.7466 C.2 1 noname -0.0481 18 C17 1.4824 -0.8140 -3.6383 C.2 1 noname -0.0481 19 C18 1.5599 1.5343 -2.8985 C.2 1 noname -0.0592 20 C19 -0.4546 -2.3201 2.6318 C.2 1 noname -0.0592 21 C20 1.9135 0.5187 -3.8329 C.2 1 noname -0.0577 22 C21 -0.2937 -3.6467 2.1364 C.2 1 noname -0.0577 23 H1 -3.6421 0.8678 0.5896 H 1 noname 0.0326 24 H2 -2.7811 -0.5935 1.2136 H 1 noname 0.0326 25 H3 -3.0486 1.9989 -1.1430 H 1 noname 0.0326 26 H4 -1.6459 1.5993 -2.2089 H 1 noname 0.0326 27 H5 -5.0961 -0.8418 -0.1137 H 1 noname 0.0433 28 H6 -4.1658 1.0393 -2.9716 H 1 noname 0.0433 29 H7 -2.8162 0.0434 -3.4543 H 1 noname 0.0433 30 H8 -3.8429 -2.0504 -0.2402 H 1 noname 0.0433 31 H9 -5.2661 -0.9509 -3.6164 H 1 noname 0.0394 32 H10 -6.0296 -0.3549 -2.1230 H 1 noname 0.0394 33 H11 -5.6456 -2.0842 -2.2974 H 1 noname 0.0394 34 H12 0.4967 2.0013 -1.1013 H 1 noname 0.0629 35 H13 -0.6633 -0.2576 2.1131 H 1 noname 0.0629 36 H14 -0.1464 -4.1333 -1.6249 H 1 noname 0.0629 37 H15 0.4971 -2.9210 -3.3252 H 1 noname 0.0629 38 H16 1.7393 -1.5472 -4.2993 H 1 noname 0.0629 39 H17 -0.0543 -4.8392 0.3929 H 1 noname 0.0629 40 H18 -0.5083 -2.1655 3.6386 H 1 noname 0.0622 41 H19 1.9048 2.4832 -3.0438 H 1 noname 0.0622 42 H20 2.4810 0.7542 -4.6471 H 1 noname 0.0622 43 H21 -0.2680 -4.4296 2.7897 H 1 noname 0.0622 @BOND 1 1 5 1 2 1 6 1 3 1 10 1 4 2 3 1 5 2 4 1 6 2 7 2 7 3 6 1 8 3 25 1 9 3 26 1 10 4 5 1 11 4 23 1 12 4 24 1 13 5 27 1 14 5 30 1 15 6 28 1 16 6 29 1 17 7 8 1 18 7 9 1 19 8 11 1 20 8 13 2 21 9 12 1 22 9 14 2 23 10 31 1 24 10 32 1 25 10 33 1 26 11 15 1 27 11 18 2 28 12 16 1 29 12 17 2 30 13 19 1 31 13 34 1 32 14 20 1 33 14 35 1 34 15 16 2 35 15 37 1 36 16 36 1 37 17 22 1 38 17 39 1 39 18 21 1 40 18 38 1 41 19 21 2 42 19 41 1 43 20 22 2 44 20 40 1 45 21 42 1 46 22 43 1 @SUBSTRUCTURE 1 noname 1