@MOLECULE 115955 64 67 1 SMALL USER_CHARGES @ATOM 1 O1 2.7038 -1.3301 5.9595 O.2 1 noname -0.2947 2 C1 2.3218 -0.3194 5.3309 C.2 1 noname 0.0157 3 N1 2.8899 1.0277 5.6466 N.3 1 noname -0.0666 4 C2 1.3094 -0.4402 4.2730 C.2 1 noname -0.0086 5 C3 3.6719 0.8929 6.8804 C.3 1 noname 0.0218 6 C4 1.9614 2.1112 6.0569 C.3 1 noname 0.0077 7 C5 1.6092 -1.3389 3.2107 C.2 1 noname -0.0069 8 C6 0.0861 0.2926 4.3736 C.2 1 noname -0.0110 9 C7 2.7065 1.0731 8.0654 C.3 1 noname 0.0235 10 C8 1.5767 1.9459 7.5324 C.3 1 noname -0.0229 11 C9 0.6381 -1.4857 2.1902 C.2 1 noname -0.0240 12 C10 2.8669 -2.0795 3.1744 C.3 1 noname 0.0087 13 C11 -0.8619 0.1459 3.3318 C.2 1 noname -0.0274 14 N2 3.3758 1.7215 9.1828 N.3 1 noname -0.3050 15 C12 -0.5969 -0.7526 2.2257 C.2 1 noname -0.0146 16 C13 2.4345 1.8781 10.2904 C.3 1 noname -0.0133 17 C14 4.5061 0.9017 9.6161 C.3 1 noname -0.0133 18 C15 -1.5817 -0.9288 1.1694 C.2 1 noname 0.0474 19 N3 -2.6978 -0.1294 1.2769 N.2 1 noname -0.2232 20 C16 -1.5018 -1.8490 0.0583 C.2 1 noname 0.0397 21 C17 -3.7469 -0.1435 0.4089 C.2 1 noname 0.0453 22 C18 -0.5556 -2.7203 -0.2738 C.1 1 noname -0.0102 23 C19 -2.5949 -1.8454 -0.8249 C.2 1 noname 0.0368 24 N4 -3.6576 -1.0192 -0.6327 N.2 1 noname -0.2318 25 C20 0.2724 -3.5277 -0.6209 C.1 1 noname -0.0269 26 C21 -2.5893 -2.7476 -1.9727 C.3 1 noname 0.0467 27 C22 1.1952 -4.4124 -0.9915 C.2 1 noname -0.0258 28 C23 -3.7916 -3.6900 -1.8865 C.3 1 noname -0.0597 29 C24 2.4825 -4.4018 -0.3683 C.2 1 noname 0.0129 30 C25 0.9313 -5.3893 -2.0081 C.2 1 noname -0.0243 31 N5 3.4051 -5.3430 -0.7874 N.2 1 noname -0.2633 32 C26 1.8988 -6.3514 -2.4248 C.2 1 noname -0.0315 33 C27 3.1586 -6.2854 -1.7644 C.2 1 noname 0.0173 34 N6 4.1225 -7.1545 -2.0980 N.3 1 noname -0.1209 35 H1 4.0404 -0.1327 6.9001 H 1 noname 0.0452 36 H2 4.3756 1.7253 6.8906 H 1 noname 0.0452 37 H3 2.5257 3.0400 5.9730 H 1 noname 0.0436 38 H4 1.0542 1.9697 5.4695 H 1 noname 0.0436 39 H5 -0.1183 0.9458 5.2220 H 1 noname 0.0631 40 H6 2.3523 0.1323 8.4868 H 1 noname 0.0480 41 H7 1.6424 2.9205 8.0160 H 1 noname 0.0296 42 H8 0.6508 1.3731 7.5841 H 1 noname 0.0296 43 H9 0.8438 -2.1709 1.3679 H 1 noname 0.0632 44 H10 3.2018 -2.2767 4.1928 H 1 noname 0.0280 45 H11 2.7173 -3.0242 2.6518 H 1 noname 0.0280 46 H12 3.6205 -1.4904 2.6518 H 1 noname 0.0280 47 H13 -1.7875 0.7195 3.3808 H 1 noname 0.0629 48 H14 2.1293 0.8953 10.6495 H 1 noname 0.0394 49 H15 2.9143 2.4279 11.1001 H 1 noname 0.0394 50 H16 1.5580 2.4279 9.9474 H 1 noname 0.0394 51 H17 4.5405 0.8768 10.7052 H 1 noname 0.0394 52 H18 4.3877 -0.1119 9.2330 H 1 noname 0.0394 53 H19 5.4328 1.3290 9.2330 H 1 noname 0.0394 54 H20 -4.6096 0.5095 0.5406 H 1 noname 0.1061 55 H21 -2.7279 -2.1167 -2.8506 H 1 noname 0.0329 56 H22 -1.6885 -3.3533 -1.8735 H 1 noname 0.0329 57 H23 -4.0315 -3.8781 -0.8400 H 1 noname 0.0234 58 H24 -4.6489 -3.2312 -2.3790 H 1 noname 0.0234 59 H25 -3.5508 -4.6321 -2.3790 H 1 noname 0.0234 60 H26 2.7553 -3.6901 0.4109 H 1 noname 0.0853 61 H27 -0.0485 -5.4011 -2.4855 H 1 noname 0.0637 62 H28 1.6888 -7.0900 -3.1984 H 1 noname 0.0656 63 H29 3.9000 -8.1316 -2.2238 H 1 noname 0.1257 64 H30 5.0715 -6.8324 -2.2238 H 1 noname 0.1257 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 8 1 8 9 5 1 9 6 10 1 10 7 11 1 11 7 12 1 12 8 13 2 13 9 14 1 14 9 10 1 15 11 15 2 16 13 15 1 17 14 16 1 18 14 17 1 19 15 18 1 20 18 19 2 21 18 20 1 22 19 21 1 23 20 22 1 24 20 23 2 25 21 24 2 26 22 25 3 27 23 26 1 28 23 24 1 29 25 27 1 30 26 28 1 31 27 29 2 32 27 30 1 33 29 31 1 34 30 32 2 35 31 33 2 36 32 33 1 37 33 34 1 38 5 35 1 39 5 36 1 40 6 37 1 41 6 38 1 42 8 39 1 43 9 40 1 44 10 41 1 45 10 42 1 46 11 43 1 47 12 44 1 48 12 45 1 49 12 46 1 50 13 47 1 51 16 48 1 52 16 49 1 53 16 50 1 54 17 51 1 55 17 52 1 56 17 53 1 57 21 54 1 58 26 55 1 59 26 56 1 60 28 57 1 61 28 58 1 62 28 59 1 63 29 60 1 64 30 61 1 65 32 62 1 66 34 63 1 67 34 64 1 @SUBSTRUCTURE 1 noname 1