@MOLECULE 69401646 56 60 1 SMALL USER_CHARGES @ATOM 1 O1 -0.0862 6.2214 -0.1143 O.3 1 noname -0.2732 2 O2 -1.3275 -0.7713 1.2693 O.2 1 noname -0.2729 3 O3 3.9349 7.0359 2.4382 O.2 1 noname -0.2771 4 N1 1.7132 -1.0653 -1.4534 N.3 1 noname 0.0479 5 N2 0.9701 -1.2270 1.4730 N.3 1 noname -0.1217 6 N3 1.2904 1.0312 -2.2247 N.2 1 noname -0.2415 7 N4 2.9708 -2.9585 -1.1080 N.2 1 noname -0.2480 8 N5 2.4872 8.7368 2.0275 N.3 1 noname -0.1343 9 C1 1.0463 0.0989 -1.2554 C.2 1 noname 0.0659 10 C2 0.2014 0.4015 -0.1465 C.2 1 noname 0.0218 11 C3 2.1322 -2.0106 -0.5773 C.2 1 noname 0.0522 12 C4 1.8406 -2.0434 0.8246 C.2 1 noname 0.0131 13 C5 -0.0971 2.6318 -1.1170 C.2 1 noname -0.0300 14 C6 1.2335 -1.6886 -2.6237 C.3 1 noname 0.0082 15 C7 -0.1506 -0.5591 0.9053 C.2 1 noname 0.1002 16 C8 -0.3690 1.6912 -0.0892 C.2 1 noname 0.0036 17 C9 -0.7207 3.9620 -1.0972 C.3 1 noname 0.0260 18 C10 0.7526 2.2802 -2.1949 C.2 1 noname 0.0129 19 C11 0.2289 4.8586 -0.3227 C.3 1 noname 0.0575 20 C12 2.4919 -3.0262 1.6167 C.2 1 noname -0.0182 21 C13 1.2004 -1.0204 2.8486 C.3 1 noname -0.0002 22 C14 -0.2614 -1.9768 -2.4718 C.3 1 noname -0.0515 23 C15 0.8073 6.9826 0.6251 C.2 1 noname 0.0045 24 C16 3.3656 -3.9800 1.0355 C.2 1 noname -0.0435 25 C17 0.4584 8.3694 0.7238 C.2 1 noname -0.0048 26 C18 3.5837 -3.9314 -0.3620 C.2 1 noname -0.0072 27 C19 1.3697 9.2604 1.4195 C.2 1 noname 0.0023 28 C20 2.0605 6.5538 1.1912 C.2 1 noname 0.0815 29 C21 -0.6766 8.9040 0.0275 C.2 1 noname -0.0290 30 C22 2.8738 7.4348 1.9113 C.2 1 noname 0.1041 31 C23 1.1882 10.6756 1.3832 C.2 1 noname -0.0289 32 C24 -0.8303 10.3098 -0.0452 C.2 1 noname -0.0547 33 C25 0.1048 11.1790 0.6093 C.2 1 noname -0.0480 34 H1 1.3916 -1.0295 -3.4773 H 1 noname 0.0437 35 H2 1.7696 -2.6242 -2.7828 H 1 noname 0.0437 36 H3 -0.9758 1.9471 0.6898 H 1 noname 0.0635 37 H4 -1.6761 3.9077 -0.5753 H 1 noname 0.0340 38 H5 -0.8164 4.3940 -2.0934 H 1 noname 0.0340 39 H6 0.9573 2.9514 -2.9351 H 1 noname 0.0842 40 H7 0.4720 4.3918 0.6318 H 1 noname 0.0575 41 H8 1.1708 4.8684 -0.8711 H 1 noname 0.0575 42 H9 2.3279 -3.0462 2.6232 H 1 noname 0.0641 43 H10 0.3345 -1.3599 3.4170 H 1 noname 0.0403 44 H11 1.3634 0.0413 3.0342 H 1 noname 0.0403 45 H12 2.0814 -1.5828 3.1580 H 1 noname 0.0403 46 H13 -0.6323 -2.4586 -3.3765 H 1 noname 0.0244 47 H14 -0.7975 -1.0411 -2.3127 H 1 noname 0.0244 48 H15 -0.4195 -2.6358 -1.6182 H 1 noname 0.0244 49 H16 3.8262 -4.6848 1.6114 H 1 noname 0.0639 50 H17 4.1927 -4.6155 -0.8109 H 1 noname 0.0839 51 H18 2.3611 5.5874 1.0643 H 1 noname 0.0702 52 H19 -1.3596 8.2833 -0.4067 H 1 noname 0.0630 53 H20 3.0315 9.3284 2.5703 H 1 noname 0.1374 54 H21 1.8111 11.3024 1.8926 H 1 noname 0.0639 55 H22 -1.6116 10.7074 -0.5668 H 1 noname 0.0622 56 H23 -0.0102 12.1883 0.5173 H 1 noname 0.0623 @BOND 1 1 19 1 2 1 23 1 3 2 15 2 4 3 30 2 5 4 9 1 6 4 11 1 7 4 14 1 8 5 12 1 9 5 15 1 10 5 21 1 11 6 9 1 12 6 18 2 13 7 11 1 14 7 26 2 15 8 27 1 16 8 30 1 17 8 53 1 18 9 10 2 19 10 15 1 20 10 16 1 21 11 12 2 22 12 20 1 23 13 16 2 24 13 17 1 25 13 18 1 26 14 22 1 27 14 34 1 28 14 35 1 29 16 36 1 30 17 19 1 31 17 37 1 32 17 38 1 33 18 39 1 34 19 40 1 35 19 41 1 36 20 24 2 37 20 42 1 38 21 43 1 39 21 44 1 40 21 45 1 41 22 46 1 42 22 47 1 43 22 48 1 44 23 25 1 45 23 28 2 46 24 26 1 47 24 49 1 48 25 27 1 49 25 29 2 50 26 50 1 51 27 31 2 52 28 30 1 53 28 51 1 54 29 32 1 55 29 52 1 56 31 33 1 57 31 54 1 58 32 33 2 59 32 55 1 60 33 56 1 @SUBSTRUCTURE 1 noname 1