@MOLECULE 136892 59 64 1 SMALL USER_CHARGES @ATOM 1 O1 1.5030 0.1407 -0.2750 O.3 1 noname -0.3546 2 C1 1.8897 1.4375 -0.1313 C.2 1 noname 0.1318 3 C2 0.1621 0.1097 -0.1391 C.2 1 noname 0.0272 4 N1 0.8231 2.2321 0.0933 N.2 1 noname -0.2007 5 N2 3.1571 1.8665 -0.2030 N.3 1 noname -0.0643 6 C3 -0.2445 1.4325 0.0876 C.2 1 noname 0.0438 7 C4 -0.7187 -0.9975 -0.2055 C.2 1 noname 0.0022 8 C5 -1.6089 1.7507 0.2564 C.2 1 noname 0.0109 9 C6 -2.0873 -0.6574 -0.0368 C.2 1 noname -0.0264 10 C7 -2.5770 0.6928 0.1846 C.2 1 noname -0.0205 11 C8 -4.0068 1.0089 0.3163 C.2 1 noname -0.0269 12 C9 -4.9535 -0.0554 0.2179 C.2 1 noname 0.0069 13 C10 -4.5228 2.3459 0.5276 C.2 1 noname -0.0360 14 C11 -6.3147 0.2365 0.3277 C.2 1 noname 0.0591 15 C12 -5.9071 2.6575 0.6389 C.2 1 noname -0.0091 16 N3 -7.1960 -0.7639 0.2330 N.2 1 noname -0.2422 17 C13 -6.7996 1.5627 0.5352 C.2 1 noname 0.0170 18 C14 -8.5255 -0.5411 0.3248 C.2 1 noname 0.0495 19 N4 -8.1515 1.7508 0.6428 N.2 1 noname -0.2344 20 N5 -9.2483 -1.6370 0.2065 N.3 1 noname -0.0900 21 C15 -9.0665 0.7468 0.5525 C.2 1 noname 0.0116 22 C16 -9.4419 -2.3974 1.3547 C.3 1 noname 0.0202 23 C17 -9.6258 -2.1970 -1.0267 C.3 1 noname 0.0061 24 C18 -10.1855 -3.6591 0.9135 C.3 1 noname 0.0241 25 C19 -10.2040 -3.5544 -0.6305 C.3 1 noname -0.0230 26 N6 -9.6515 -4.8946 1.5434 N.3 1 noname -0.2964 27 C20 -10.1521 -6.1677 0.9270 C.3 1 noname 0.0114 28 C21 -9.6486 -4.7931 3.0469 C.3 1 noname 0.0114 29 C22 -10.4728 -7.3152 1.9358 C.3 1 noname 0.0108 30 C23 -10.8823 -5.4667 3.6927 C.3 1 noname 0.0108 31 N7 -11.0774 -6.8708 3.2349 N.3 1 noname -0.3037 32 C24 -12.5035 -7.1927 3.2441 C.3 1 noname -0.0132 33 H1 3.9152 1.1996 -0.2301 H 1 noname 0.1278 34 H2 3.3544 2.8566 -0.2301 H 1 noname 0.1278 35 H3 -0.3747 -2.0184 -0.3713 H 1 noname 0.0651 36 H4 -1.9064 2.7836 0.4370 H 1 noname 0.0652 37 H5 -2.8022 -1.4790 -0.0796 H 1 noname 0.0630 38 H6 -4.6382 -1.0867 0.0596 H 1 noname 0.0652 39 H7 -3.8203 3.1754 0.6085 H 1 noname 0.0629 40 H8 -6.2631 3.6759 0.7945 H 1 noname 0.0646 41 H9 -10.1318 0.9544 0.6530 H 1 noname 0.0873 42 H10 -8.4462 -2.6760 1.6997 H 1 noname 0.0451 43 H11 -10.0959 -1.8075 1.9968 H 1 noname 0.0451 44 H12 -10.4217 -1.5696 -1.4281 H 1 noname 0.0435 45 H13 -8.7102 -2.3482 -1.5985 H 1 noname 0.0435 46 H14 -11.2011 -3.7646 1.2950 H 1 noname 0.0481 47 H15 -11.2485 -3.5550 -0.9420 H 1 noname 0.0296 48 H16 -9.5205 -4.3120 -1.0139 H 1 noname 0.0296 49 H17 -11.0994 -5.8963 0.4610 H 1 noname 0.0444 50 H18 -9.3245 -6.5225 0.3128 H 1 noname 0.0444 51 H19 -8.7772 -5.3584 3.3771 H 1 noname 0.0444 52 H20 -9.7238 -3.7286 3.2689 H 1 noname 0.0444 53 H21 -11.2417 -7.9293 1.4672 H 1 noname 0.0443 54 H22 -9.5154 -7.7572 2.2117 H 1 noname 0.0443 55 H23 -10.6789 -5.5370 4.7613 H 1 noname 0.0443 56 H24 -11.7585 -4.9232 3.3393 H 1 noname 0.0443 57 H25 -12.8516 -7.2712 4.2740 H 1 noname 0.0394 58 H26 -13.0570 -6.4052 2.7325 H 1 noname 0.0394 59 H27 -12.6651 -8.1415 2.7325 H 1 noname 0.0394 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 6 1 8 6 8 1 9 7 9 2 10 8 10 2 11 9 10 1 12 10 11 1 13 11 12 2 14 11 13 1 15 12 14 1 16 13 15 2 17 14 16 2 18 14 17 1 19 15 17 1 20 16 18 1 21 17 19 2 22 18 20 1 23 18 21 2 24 19 21 1 25 20 22 1 26 20 23 1 27 24 22 1 28 23 25 1 29 24 26 1 30 24 25 1 31 26 27 1 32 26 28 1 33 27 29 1 34 28 30 1 35 29 31 1 36 30 31 1 37 31 32 1 38 5 33 1 39 5 34 1 40 7 35 1 41 8 36 1 42 9 37 1 43 12 38 1 44 13 39 1 45 15 40 1 46 21 41 1 47 22 42 1 48 22 43 1 49 23 44 1 50 23 45 1 51 24 46 1 52 25 47 1 53 25 48 1 54 27 49 1 55 27 50 1 56 28 51 1 57 28 52 1 58 29 53 1 59 29 54 1 60 30 55 1 61 30 56 1 62 32 57 1 63 32 58 1 64 32 59 1 @SUBSTRUCTURE 1 noname 1