@MOLECULE 127381 65 70 1 SMALL USER_CHARGES @ATOM 1 O1 7.0219 0.4716 2.2221 O.2 1 noname -0.2509 2 C1 5.8230 0.7875 2.3817 C.2 1 noname 0.1315 3 N1 5.1089 1.5783 1.5345 N.3 1 noname -0.0966 4 N2 5.0561 0.3934 3.4158 N.3 1 noname -0.1028 5 C2 3.8651 1.7008 2.0499 C.2 1 noname 0.0661 6 C3 5.5242 2.1514 0.2777 C.3 1 noname 0.0261 7 C4 3.8644 0.9765 3.2491 C.2 1 noname 0.0538 8 C5 5.4352 -0.4654 4.4679 C.3 1 noname 0.0008 9 C6 2.6971 2.3478 1.5969 C.2 1 noname 0.0544 10 C7 5.8843 3.6778 0.3801 C.3 1 noname -0.0232 11 C8 6.4498 1.2481 -0.6047 C.3 1 noname -0.0232 12 C9 2.7456 0.9558 4.1011 C.2 1 noname 0.0381 13 N3 2.5497 2.9305 0.3722 N.2 1 noname -0.2159 14 C10 1.5744 2.3306 2.4845 C.2 1 noname 0.0284 15 C11 7.1278 4.1148 -0.4513 C.3 1 noname 0.0074 16 C12 7.9398 1.6407 -0.3809 C.3 1 noname 0.0074 17 N4 1.6509 1.6646 3.6811 N.2 1 noname -0.2296 18 C13 1.3675 3.4942 -0.0272 C.2 1 noname 0.0261 19 C14 0.3675 2.9434 2.1084 C.2 1 noname 0.0051 20 N5 8.2262 3.0994 -0.5493 N.3 1 noname -0.0598 21 C15 1.2824 4.0421 -1.3219 C.2 1 noname -0.0027 22 C16 0.2558 3.5336 0.8472 C.2 1 noname -0.0011 23 C17 9.4808 3.5035 -0.7909 C.2 1 noname 0.0578 24 C18 2.4587 4.5965 -1.9378 C.2 1 noname 0.0165 25 C19 0.0320 4.0523 -2.0437 C.2 1 noname -0.0083 26 O2 10.4028 2.6636 -0.8742 O.2 1 noname -0.2843 27 C20 9.7708 4.9247 -0.9568 C.3 1 noname 0.1323 28 N6 2.3185 5.1221 -3.2022 N.2 1 noname -0.2409 29 C21 -0.0839 4.6094 -3.3439 C.2 1 noname 0.0072 30 O3 10.7008 5.3369 0.0340 O.3 1 noname -0.3811 31 C22 10.3654 5.1652 -2.3458 C.3 1 noname -0.0277 32 C23 8.4780 5.7296 -0.8091 C.3 1 noname -0.0277 33 C24 1.1148 5.1397 -3.8905 C.2 1 noname 0.0346 34 C25 -1.1103 4.1993 -4.1867 C.2 1 noname -0.0389 35 C26 1.0867 5.6716 -5.1744 C.2 1 noname -0.0151 36 C27 -0.9635 4.3083 -5.5647 C.2 1 noname -0.0590 37 C28 0.0329 5.2344 -6.0421 C.2 1 noname -0.0514 38 H1 4.5693 2.0963 -0.2451 H 1 noname 0.0477 39 H2 5.3207 -1.5017 4.1501 H 1 noname 0.0404 40 H3 6.4762 -0.2792 4.7318 H 1 noname 0.0404 41 H4 4.8016 -0.2792 5.3351 H 1 noname 0.0404 42 H5 5.0405 4.2114 -0.0573 H 1 noname 0.0296 43 H6 6.1567 3.8489 1.4216 H 1 noname 0.0296 44 H7 6.3378 0.2281 -0.2371 H 1 noname 0.0296 45 H8 6.2190 1.4811 -1.6442 H 1 noname 0.0296 46 H9 2.7278 0.4136 5.0465 H 1 noname 0.0857 47 H10 6.7793 4.2453 -1.4758 H 1 noname 0.0436 48 H11 7.5732 4.9535 0.0839 H 1 noname 0.0436 49 H12 8.1615 1.4297 0.6652 H 1 noname 0.0436 50 H13 8.5108 1.1494 -1.1688 H 1 noname 0.0436 51 H14 -0.4802 2.9610 2.7934 H 1 noname 0.0646 52 H15 -0.6772 4.0138 0.5521 H 1 noname 0.0646 53 H16 3.4363 4.6178 -1.4562 H 1 noname 0.0846 54 H17 -0.8603 3.6222 -1.5888 H 1 noname 0.0637 55 H18 10.3330 5.1739 0.9057 H 1 noname 0.2115 56 H19 10.5701 4.2074 -2.8242 H 1 noname 0.0265 57 H20 9.6566 5.7298 -2.9517 H 1 noname 0.0265 58 H21 11.2930 5.7298 -2.2512 H 1 noname 0.0265 59 H22 8.2552 5.8683 0.2489 H 1 noname 0.0265 60 H23 8.5993 6.7025 -1.2854 H 1 noname 0.0265 61 H24 7.6585 5.1915 -1.2854 H 1 noname 0.0265 62 H25 -2.0303 3.7924 -3.7672 H 1 noname 0.0629 63 H26 1.8467 6.3896 -5.4828 H 1 noname 0.0645 64 H27 -1.5877 3.7078 -6.2264 H 1 noname 0.0622 65 H28 -0.0109 5.6065 -7.0656 H 1 noname 0.0623 @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 1 28 21 25 2 29 23 26 2 30 23 27 1 31 24 28 2 32 25 29 1 33 27 30 1 34 27 31 1 35 27 32 1 36 28 33 1 37 29 34 2 38 29 33 1 39 33 35 2 40 34 36 1 41 35 37 1 42 36 37 2 43 6 38 1 44 8 39 1 45 8 40 1 46 8 41 1 47 10 42 1 48 10 43 1 49 11 44 1 50 11 45 1 51 12 46 1 52 15 47 1 53 15 48 1 54 16 49 1 55 16 50 1 56 19 51 1 57 22 52 1 58 24 53 1 59 25 54 1 60 30 55 1 61 31 56 1 62 31 57 1 63 31 58 1 64 32 59 1 65 32 60 1 66 32 61 1 67 34 62 1 68 35 63 1 69 36 64 1 70 37 65 1 @SUBSTRUCTURE 1 noname 1