@MOLECULE 125353 48 52 1 SMALL USER_CHARGES @ATOM 1 O1 -1.7610 0.5493 -2.5753 O.2 1 noname -0.2750 2 C1 -1.4923 1.7649 -2.6873 C.2 1 noname 0.1301 3 N1 -0.7540 2.3769 -1.7514 N.3 1 noname -0.1438 4 C2 -1.9828 2.5180 -3.8379 C.3 1 noname 0.0331 5 C3 -0.3037 1.6857 -0.6954 C.2 1 noname -0.0443 6 C4 -2.7921 1.5908 -4.7469 C.3 1 noname -0.0414 7 C5 -3.5119 2.5592 -3.8062 C.3 1 noname -0.0414 8 C6 -1.0318 0.6056 -0.2100 C.2 1 noname -0.0363 9 C7 0.8913 2.0487 -0.0853 C.2 1 noname -0.0363 10 C8 -0.5647 -0.1113 0.8854 C.2 1 noname -0.0493 11 C9 1.3583 1.3317 1.0101 C.2 1 noname -0.0493 12 C10 0.6303 0.2517 1.4955 C.2 1 noname -0.0302 13 N2 1.0805 -0.4395 2.5515 N.3 1 noname 0.0056 14 C11 2.2398 0.0874 2.9689 C.2 1 noname 0.0540 15 N3 2.3187 1.3930 3.3885 N.2 1 noname -0.2516 16 C12 3.4426 -0.6900 2.9940 C.2 1 noname 0.0014 17 C13 3.4968 1.9805 3.8267 C.2 1 noname 0.0041 18 C14 3.4231 -2.0257 2.5750 C.2 1 noname 0.0642 19 C15 4.6657 -0.0897 3.4536 C.2 1 noname -0.0147 20 C16 4.7230 1.2643 3.8751 C.2 1 noname -0.0455 21 N4 2.2893 -2.7747 2.7177 N.2 1 noname -0.2503 22 C17 4.5510 -2.6254 1.9794 C.2 1 noname 0.0370 23 C18 2.1966 -4.0773 2.3202 C.2 1 noname 0.0550 24 N5 5.7605 -2.1611 1.6555 N.2 1 noname -0.2203 25 C19 4.4555 -3.9573 1.6165 C.2 1 noname 0.1148 26 N6 3.3002 -4.6616 1.7692 N.2 1 noname -0.2294 27 C20 0.9524 -4.8243 2.4800 C.3 1 noname 0.0663 28 C21 6.4243 -3.2024 1.1303 C.2 1 noname -0.0476 29 N7 5.6453 -4.3046 1.1128 N.3 1 noname 0.0020 30 H1 -0.5368 3.3591 -1.8418 H 1 noname 0.1371 31 H2 -1.1723 3.2369 -3.9578 H 1 noname 0.0397 32 H3 -2.8067 1.8602 -5.8030 H 1 noname 0.0274 33 H4 -2.8142 0.5418 -4.4516 H 1 noname 0.0274 34 H5 -3.9782 2.1076 -2.9305 H 1 noname 0.0274 35 H6 -3.9707 3.4260 -4.2819 H 1 noname 0.0274 36 H7 -1.9689 0.3209 -0.6883 H 1 noname 0.0639 37 H8 1.4622 2.8957 -0.4660 H 1 noname 0.0639 38 H9 -1.1356 -0.9583 1.2661 H 1 noname 0.0639 39 H10 2.2955 1.6164 1.4884 H 1 noname 0.0639 40 H11 0.6177 -1.2346 2.9683 H 1 noname 0.1357 41 H12 3.4584 3.0242 4.1387 H 1 noname 0.0839 42 H13 5.5807 -0.6813 3.4834 H 1 noname 0.0631 43 H14 5.6505 1.7252 4.2148 H 1 noname 0.0639 44 H15 0.7392 -4.9523 3.5413 H 1 noname 0.0312 45 H16 0.1364 -4.2761 2.0090 H 1 noname 0.0312 46 H17 1.0526 -5.8022 2.0090 H 1 noname 0.0312 47 H18 7.4517 -3.1589 0.7689 H 1 noname 0.1013 48 H19 5.9056 -5.2230 0.7825 H 1 noname 0.1552 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 1 7 5 8 2 8 5 9 1 9 6 7 1 10 8 10 1 11 9 11 2 12 10 12 2 13 11 12 1 14 12 13 1 15 13 14 1 16 14 15 2 17 14 16 1 18 15 17 1 19 16 18 1 20 16 19 2 21 17 20 2 22 18 21 2 23 18 22 1 24 19 20 1 25 21 23 1 26 22 24 1 27 22 25 2 28 23 26 2 29 23 27 1 30 24 28 2 31 25 29 1 32 25 26 1 33 28 29 1 34 3 30 1 35 4 31 1 36 6 32 1 37 6 33 1 38 7 34 1 39 7 35 1 40 8 36 1 41 9 37 1 42 10 38 1 43 11 39 1 44 13 40 1 45 17 41 1 46 19 42 1 47 20 43 1 48 27 44 1 49 27 45 1 50 27 46 1 51 28 47 1 52 29 48 1 @SUBSTRUCTURE 1 noname 1