@MOLECULE 127473 60 65 1 SMALL USER_CHARGES @ATOM 1 O1 8.1169 0.8372 0.3076 O.2 1 noname -0.2509 2 C1 6.8973 0.9113 0.5713 C.2 1 noname 0.1315 3 N1 6.0088 1.6753 -0.1201 N.3 1 noname -0.0966 4 N2 6.2964 0.2448 1.5757 N.3 1 noname -0.1028 5 C2 4.8125 1.4760 0.4712 C.2 1 noname 0.0660 6 C3 6.2496 2.5266 -1.2670 C.3 1 noname 0.0261 7 C4 5.0128 0.6039 1.5445 C.2 1 noname 0.0538 8 C5 6.9030 -0.6523 2.4787 C.3 1 noname 0.0008 9 C6 3.5229 1.9583 0.1902 C.2 1 noname 0.0537 10 C7 6.3502 4.0481 -0.8789 C.3 1 noname -0.0232 11 C8 7.2628 1.9657 -2.3256 C.3 1 noname -0.0232 12 C9 3.9659 0.2342 2.4066 C.2 1 noname 0.0380 13 N3 3.1900 2.7044 -0.8946 N.2 1 noname -0.2187 14 C10 2.4786 1.5869 1.0931 C.2 1 noname 0.0263 15 C11 7.4208 4.8387 -1.6807 C.3 1 noname 0.0073 16 C12 8.6615 2.5847 -2.0930 C.3 1 noname 0.0073 17 N4 2.7430 0.7630 2.1443 N.2 1 noname -0.2300 18 C13 1.8946 3.1156 -1.1545 C.2 1 noname 0.0249 19 C14 1.1528 2.0171 0.9214 C.2 1 noname 0.0043 20 N5 8.6821 4.0819 -1.9847 N.3 1 noname -0.0711 21 C15 1.5862 3.8155 -2.3560 C.2 1 noname -0.0277 22 C16 0.8591 2.7917 -0.2135 C.2 1 noname -0.0036 23 C17 9.8322 4.7468 -2.1603 C.2 1 noname 0.0404 24 C18 2.5789 4.6470 -2.9258 C.2 1 noname -0.0207 25 C19 0.3286 3.7437 -3.0474 C.2 1 noname -0.0549 26 O2 10.8839 4.1205 -2.4135 O.2 1 noname -0.2964 27 C20 9.8568 6.2029 -2.0559 C.3 1 noname 0.0097 28 C21 2.3252 5.3849 -4.1234 C.2 1 noname -0.0068 29 C22 0.0034 4.4520 -4.2370 C.2 1 noname -0.0509 30 N6 3.3196 6.2717 -4.4412 N.3 1 noname -0.0045 31 C23 1.0399 5.2649 -4.7565 C.2 1 noname -0.0377 32 N7 4.5925 5.9607 -4.4536 N.2 1 noname -0.2885 33 C24 3.1258 7.6079 -4.5137 C.2 1 noname -0.0637 34 C25 5.2901 7.0869 -4.3604 C.2 1 noname 0.0176 35 C26 4.3941 8.1436 -4.3889 C.2 1 noname -0.0043 36 H1 5.2986 2.4076 -1.7862 H 1 noname 0.0477 37 H2 6.6907 -0.3383 3.5007 H 1 noname 0.0404 38 H3 6.5063 -1.6546 2.3168 H 1 noname 0.0404 39 H4 7.9809 -0.6576 2.3168 H 1 noname 0.0404 40 H5 5.3933 4.4923 -1.1530 H 1 noname 0.0296 41 H6 6.6853 4.0724 0.1581 H 1 noname 0.0296 42 H7 7.3625 0.8971 -2.1349 H 1 noname 0.0296 43 H8 6.9286 2.3162 -3.3021 H 1 noname 0.0296 44 H9 4.0981 -0.4412 3.2518 H 1 noname 0.0857 45 H10 6.9784 5.0473 -2.6548 H 1 noname 0.0436 46 H11 7.7361 5.6607 -1.0380 H 1 noname 0.0436 47 H12 8.9937 2.2269 -1.1184 H 1 noname 0.0436 48 H13 9.2459 2.3584 -2.9848 H 1 noname 0.0436 49 H14 0.3787 1.7588 1.6440 H 1 noname 0.0646 50 H15 -0.1635 3.1384 -0.3627 H 1 noname 0.0646 51 H16 3.5502 4.7200 -2.4366 H 1 noname 0.0650 52 H17 -0.4449 3.0965 -2.6341 H 1 noname 0.0629 53 H18 9.8617 6.4918 -1.0049 H 1 noname 0.0324 54 H19 10.7534 6.5869 -2.5425 H 1 noname 0.0324 55 H20 8.9737 6.6170 -2.5425 H 1 noname 0.0324 56 H21 -0.9723 4.3771 -4.7171 H 1 noname 0.0623 57 H22 0.8416 5.8171 -5.6751 H 1 noname 0.0643 58 H23 2.1764 8.1277 -4.6418 H 1 noname 0.0813 59 H24 6.3759 7.1343 -4.2776 H 1 noname 0.0856 60 H25 4.6417 9.2032 -4.3247 H 1 noname 0.0653 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 1 8 5 9 1 9 5 7 2 10 6 10 1 11 6 11 1 12 7 12 1 13 9 13 2 14 9 14 1 15 10 15 1 16 11 16 1 17 12 17 2 18 13 18 1 19 14 19 2 20 14 17 1 21 15 20 1 22 16 20 1 23 18 21 1 24 18 22 2 25 19 22 1 26 20 23 1 27 21 24 2 28 21 25 1 29 23 26 2 30 23 27 1 31 24 28 1 32 25 29 2 33 28 30 1 34 28 31 2 35 29 31 1 36 30 32 1 37 30 33 1 38 32 34 2 39 33 35 2 40 34 35 1 41 6 36 1 42 8 37 1 43 8 38 1 44 8 39 1 45 10 40 1 46 10 41 1 47 11 42 1 48 11 43 1 49 12 44 1 50 15 45 1 51 15 46 1 52 16 47 1 53 16 48 1 54 19 49 1 55 22 50 1 56 24 51 1 57 25 52 1 58 27 53 1 59 27 54 1 60 27 55 1 61 29 56 1 62 31 57 1 63 33 58 1 64 34 59 1 65 35 60 1 @SUBSTRUCTURE 1 noname 1