@MOLECULE 61 68 1 SMALL USER_CHARGES @ATOM 1 C1 -0.7714 2.1170 3.3736 C.3 1 noname -0.0160 2 N1 -1.0519 2.5069 4.7678 N.3 1 noname -0.3141 3 C2 0.0986 2.8432 5.6520 C.3 1 noname 0.0415 4 C3 1.0486 1.6578 5.9877 C.3 1 noname 0.0088 5 C4 0.3164 0.5985 6.8540 C.3 1 noname 0.1321 6 O1 -0.1963 1.1779 8.0599 O.3 1 noname -0.3328 7 C5 -0.9872 2.3925 7.9984 C.3 1 noname 0.1661 8 C6 -0.7334 2.8715 9.4706 C.3 1 noname -0.0155 9 C7 -0.4287 3.4754 6.9830 C.3 1 noname 0.1185 10 O2 -1.4511 4.4872 6.7787 O.3 1 noname -0.3749 11 C8 -1.1108 5.6605 6.0140 C.3 1 noname 0.0363 12 N2 -2.3794 2.0424 7.6896 N.2 1 noname -0.0332 13 C9 -3.5357 2.6671 8.0872 C.2 1 noname -0.0701 14 C10 -3.7838 3.7633 8.9506 C.2 1 noname -0.0371 15 C11 -5.1015 4.2045 9.1910 C.2 1 noname -0.0489 16 C12 -6.1897 3.5781 8.5564 C.2 1 noname -0.0502 17 C13 -5.9651 2.5028 7.6812 C.2 1 noname -0.0347 18 C14 -4.6416 2.0682 7.4664 C.2 1 noname -0.0158 19 C15 -4.1470 1.0605 6.6581 C.2 1 noname 0.0020 20 C16 -4.7849 0.1957 5.7461 C.2 1 noname 0.0168 21 C17 -6.1991 0.1368 5.3580 C.3 1 noname 0.0296 22 N3 -6.1550 -0.8710 4.3646 N.3 1 noname -0.0736 23 C18 -4.9286 -1.3813 4.1785 C.2 1 noname 0.0212 24 O3 -4.7045 -2.2683 3.3297 O.2 1 noname -0.2945 25 C19 -4.0286 -0.7368 5.0264 C.2 1 noname 0.0243 26 C20 -2.6284 -0.8169 5.2275 C.2 1 noname 0.0128 27 C21 -1.6098 -1.5957 4.6731 C.2 1 noname -0.0124 28 C22 -1.5961 -2.6367 3.7209 C.2 1 noname -0.0324 29 C23 -0.3663 -3.2102 3.3418 C.2 1 noname -0.0517 30 C24 0.8382 -2.7540 3.9124 C.2 1 noname -0.0474 31 C25 0.8214 -1.7230 4.8708 C.2 1 noname -0.0386 32 C26 -0.4128 -1.1472 5.2448 C.2 1 noname -0.0674 33 N4 -0.6679 -0.1422 6.1179 N.2 1 noname -0.0266 34 C27 -2.0040 0.0682 6.1317 C.2 1 noname -0.0482 35 C28 -2.7590 1.0367 6.8458 C.2 1 noname -0.0516 36 H1 -0.7559 1.0298 3.2965 H 1 noname 0.0391 37 H2 -1.5481 2.5164 2.7214 H 1 noname 0.0391 38 H3 0.1970 2.5164 3.0724 H 1 noname 0.0391 39 H4 -2.0027 2.5425 5.1067 H 1 noname 0.1222 40 H5 0.6692 3.5404 5.0385 H 1 noname 0.0495 41 H6 1.2867 1.1725 5.0412 H 1 noname 0.0327 42 H7 1.8475 2.0655 6.6073 H 1 noname 0.0327 43 H8 0.9862 -0.1882 7.2013 H 1 noname 0.0824 44 H9 -0.6213 2.0038 10.1207 H 1 noname 0.0278 45 H10 0.1757 3.4717 9.5057 H 1 noname 0.0278 46 H11 -1.5783 3.4717 9.8081 H 1 noname 0.0278 47 H12 0.4101 4.0351 7.3968 H 1 noname 0.0668 48 H13 -0.8732 6.4800 6.6923 H 1 noname 0.0529 49 H14 -0.2462 5.4466 5.3857 H 1 noname 0.0529 50 H15 -1.9557 5.9424 5.3857 H 1 noname 0.0529 51 H16 -2.9514 4.2732 9.4355 H 1 noname 0.0642 52 H17 -5.2802 5.0361 9.8726 H 1 noname 0.0623 53 H18 -7.2059 3.9255 8.7427 H 1 noname 0.0622 54 H19 -6.8007 2.0155 7.1789 H 1 noname 0.0629 55 H20 -6.7843 -0.2398 6.1970 H 1 noname 0.0483 56 H21 -6.4769 1.0747 4.8772 H 1 noname 0.0483 57 H22 -6.9430 -1.2024 3.8266 H 1 noname 0.1317 58 H23 -2.5274 -2.9947 3.2821 H 1 noname 0.0629 59 H24 -0.3467 -4.0113 2.6029 H 1 noname 0.0622 60 H25 1.7861 -3.2000 3.6116 H 1 noname 0.0623 61 H26 1.7527 -1.3749 5.3176 H 1 noname 0.0642 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 7 9 1 9 3 9 1 10 9 10 1 11 10 11 1 12 7 12 1 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 13 18 ar 20 18 19 ar 21 19 20 ar 22 20 21 1 23 21 22 1 24 22 23 1 25 23 24 2 26 23 25 1 27 20 25 ar 28 25 26 ar 29 26 27 ar 30 27 28 ar 31 28 29 ar 32 29 30 ar 33 30 31 ar 34 31 32 ar 35 27 32 ar 36 32 33 ar 37 5 33 1 38 33 34 ar 39 26 34 ar 40 34 35 ar 41 12 35 ar 42 19 35 ar 43 1 36 1 44 1 37 1 45 1 38 1 46 2 39 1 47 3 40 1 48 4 41 1 49 4 42 1 50 5 43 1 51 8 44 1 52 8 45 1 53 8 46 1 54 9 47 1 55 11 48 1 56 11 49 1 57 11 50 1 58 14 51 1 59 15 52 1 60 16 53 1 61 17 54 1 62 21 55 1 63 21 56 1 64 22 57 1 65 28 58 1 66 29 59 1 67 30 60 1 68 31 61 1 @SUBSTRUCTURE 1 noname 1