@MOLECULE 76971303 59 62 1 SMALL USER_CHARGES @ATOM 1 O1 -4.2907 1.1805 -0.5000 O.3 1 noname -0.3696 2 O2 -2.2741 -0.5133 0.7560 O.3 1 noname -0.3696 3 O3 -2.2748 -1.2406 -1.8673 O.3 1 noname -0.2006 4 O4 -4.8523 -0.1511 2.8596 O.3 1 noname -0.3878 5 O5 -2.8912 -3.2893 -2.5850 O.2 1 noname -0.2562 6 O6 1.8850 -6.9467 -2.0570 O.3 1 noname -0.2091 7 O7 1.7490 -5.8697 0.0192 O.2 1 noname -0.2570 8 O8 -1.3895 -8.3700 -2.2507 O.3 1 noname -0.2254 9 O9 -1.2113 -6.6533 -1.2703 O.2 1 noname -0.2564 10 N1 1.6723 -2.3659 -2.5754 N.3 1 noname -0.0460 11 N2 -0.7463 -7.2874 -2.1298 N.2 1 noname -0.2068 12 C1 -3.5071 -0.9499 0.1518 C.3 1 noname 0.1155 13 C2 -4.5161 0.1403 0.4702 C.3 1 noname 0.1146 14 C3 -3.5587 -0.8900 -1.3786 C.3 1 noname 0.1197 15 C4 -4.1061 0.5629 1.8810 C.3 1 noname 0.1062 16 C5 -3.9148 0.5522 -1.7297 C.3 1 noname 0.0769 17 C6 -2.6312 0.1459 1.9801 C.3 1 noname 0.0760 18 C7 -1.9593 -2.4903 -2.3123 C.2 1 noname 0.1087 19 C8 -0.5890 -2.8553 -2.3887 C.2 1 noname 0.0733 20 C9 -0.2349 -4.3107 -2.2190 C.3 1 noname 0.0516 21 C10 0.4083 -1.9672 -2.6371 C.2 1 noname -0.0547 22 C11 1.2198 -4.5583 -1.9103 C.2 1 noname 0.0726 23 C12 -0.7698 -5.1653 -3.3634 C.2 1 noname 0.0005 24 C13 2.0970 -3.5573 -2.1641 C.2 1 noname -0.0548 25 C14 0.3216 -0.5688 -3.0391 C.3 1 noname -0.0289 26 C15 -0.8110 -6.5940 -3.2863 C.2 1 noname 0.0255 27 C16 -1.3413 -4.5915 -4.5484 C.2 1 noname -0.0389 28 C17 1.6309 -5.8111 -1.2238 C.2 1 noname 0.1060 29 C18 3.5380 -3.5468 -2.0035 C.3 1 noname -0.0289 30 C19 -1.0608 -7.3733 -4.4333 C.2 1 noname -0.0088 31 C20 -1.8551 -5.3852 -5.5875 C.2 1 noname -0.0623 32 C21 -1.6638 -6.7787 -5.5516 C.2 1 noname -0.0465 33 C22 2.8354 -7.9228 -1.6564 C.3 1 noname 0.0457 34 H1 -3.7894 -1.9472 0.5261 H 1 noname 0.0660 35 H2 -5.5449 -0.2373 0.4196 H 1 noname 0.0660 36 H3 -4.3703 -1.5315 -1.7479 H 1 noname 0.0663 37 H4 -4.2361 1.6362 2.0213 H 1 noname 0.0653 38 H5 -4.7618 0.5606 -2.4157 H 1 noname 0.0595 39 H6 -3.0714 1.0963 -2.1548 H 1 noname 0.0595 40 H7 -2.5039 -0.5437 2.8146 H 1 noname 0.0594 41 H8 -1.9754 1.0076 2.1050 H 1 noname 0.0594 42 H9 -4.5742 0.1345 3.7548 H 1 noname 0.2106 43 H10 -0.8065 -4.6147 -1.3417 H 1 noname 0.0458 44 H11 2.2108 -1.6713 -2.1649 H 1 noname 0.1335 45 H12 -0.2489 -0.4916 -3.9646 H 1 noname 0.0290 46 H13 -0.1760 0.0041 -2.2566 H 1 noname 0.0290 47 H14 1.3250 -0.1732 -3.1968 H 1 noname 0.0290 48 H15 -1.4699 -3.5823 -4.6807 H 1 noname 0.0627 49 H16 3.7899 -3.7781 -0.9686 H 1 noname 0.0290 50 H17 3.9250 -2.5606 -2.2600 H 1 noname 0.0290 51 H18 3.9823 -4.2938 -2.6613 H 1 noname 0.0290 52 H19 -0.8660 -8.3842 -4.4491 H 1 noname 0.0656 53 H20 -2.3988 -4.9357 -6.3370 H 1 noname 0.0622 54 H21 -2.0191 -7.3554 -6.3135 H 1 noname 0.0623 55 H22 2.8921 -8.7063 -2.4121 H 1 noname 0.0536 56 H23 2.5307 -8.3575 -0.7045 H 1 noname 0.0536 57 H24 3.8130 -7.4538 -1.5453 H 1 noname 0.0536 58 H25 -1.3425 -8.8734 -1.4111 H 1 noname 0.2597 59 H26 0.1472 -7.4765 -1.9294 H 1 noname 0.2775 @BOND 1 1 13 1 2 1 16 1 3 2 12 1 4 2 17 1 5 14 3 1 6 3 18 1 7 15 4 1 8 4 42 1 9 5 18 2 10 6 28 1 11 6 33 1 12 7 28 2 13 8 11 1 14 8 58 1 15 9 11 2 16 10 21 1 17 10 24 1 18 10 44 1 19 11 26 1 20 11 59 1 21 12 13 1 22 12 14 1 23 12 34 1 24 13 15 1 25 13 35 1 26 14 16 1 27 14 36 1 28 15 17 1 29 15 37 1 30 16 38 1 31 16 39 1 32 17 40 1 33 17 41 1 34 18 19 1 35 19 20 1 36 19 21 2 37 20 22 1 38 20 23 1 39 20 43 1 40 21 25 1 41 22 24 2 42 22 28 1 43 23 26 1 44 23 27 2 45 24 29 1 46 25 45 1 47 25 46 1 48 25 47 1 49 26 30 2 50 27 31 1 51 27 48 1 52 29 49 1 53 29 50 1 54 29 51 1 55 30 32 1 56 30 52 1 57 31 32 2 58 31 53 1 59 32 54 1 60 33 55 1 61 33 56 1 62 33 57 1 @SUBSTRUCTURE 1 noname 1