@MOLECULE 174369 64 69 1 SMALL USER_CHARGES @ATOM 1 O1 5.0223 2.5859 -0.8226 O.3 1 noname -0.3727 2 C1 4.2822 3.0146 0.3706 C.3 1 noname 0.0684 3 C2 4.3788 2.3829 -2.1264 C.3 1 noname 0.0684 4 C3 2.7579 2.6832 0.3502 C.3 1 noname 0.0322 5 C4 4.4360 4.5310 0.5546 C.3 1 noname -0.0374 6 C5 2.8428 2.5917 -2.1394 C.3 1 noname 0.0322 7 C6 5.0185 3.2579 -3.2045 C.3 1 noname -0.0374 8 N1 2.3741 2.0531 -0.8923 N.3 1 noname -0.0544 9 C7 1.6627 0.8949 -0.9084 C.2 1 noname 0.0952 10 N2 2.0350 -0.1448 -1.6907 N.2 1 noname -0.2302 11 N3 0.5409 0.7582 -0.1645 N.2 1 noname -0.2368 12 C8 1.3677 -1.3173 -1.7155 C.2 1 noname 0.0515 13 C9 -0.2286 -0.3629 -0.2157 C.2 1 noname 0.0567 14 N4 1.8178 -2.3305 -2.4772 N.2 1 noname -0.2028 15 C10 0.1869 -1.4893 -0.9417 C.2 1 noname -0.0105 16 N5 -1.3629 -0.2632 0.5278 N.3 1 noname -0.0852 17 C11 1.2048 -3.5568 -2.5293 C.2 1 noname 0.0303 18 C12 -0.4921 -2.7435 -0.9630 C.2 1 noname -0.0133 19 C13 -1.4504 -0.7363 1.9169 C.3 1 noname 0.0365 20 C14 -2.4109 0.4888 -0.1153 C.3 1 noname 0.0284 21 C15 1.7690 -4.5810 -3.3457 C.2 1 noname -0.0220 22 C16 0.0174 -3.7802 -1.7493 C.2 1 noname -0.0088 23 C17 -2.3893 0.1837 2.7759 C.3 1 noname 0.0625 24 C18 -0.0844 -0.8207 2.6392 C.3 1 noname -0.0469 25 C19 -2.6963 1.7297 0.7759 C.3 1 noname 0.0599 26 C20 3.1870 -4.5857 -3.5461 C.2 1 noname -0.0139 27 C21 0.9223 -5.5819 -3.9533 C.2 1 noname -0.0232 28 O2 -2.6515 1.5103 2.2197 O.3 1 noname -0.3783 29 C22 3.6906 -5.6296 -4.3644 C.2 1 noname -0.0288 30 C23 1.4306 -6.6203 -4.7560 C.2 1 noname -0.0356 31 C24 2.8456 -6.5897 -4.9304 C.2 1 noname -0.0812 32 C25 4.9969 -5.9043 -4.7452 C.2 1 noname -0.0383 33 N6 3.6048 -7.4371 -5.6433 N.3 1 noname -0.0765 34 C26 4.8980 -7.0443 -5.5457 C.2 1 noname -0.1115 35 H1 4.7646 2.4359 1.1583 H 1 noname 0.0613 36 H2 4.5863 1.3272 -2.3009 H 1 noname 0.0613 37 H3 2.5711 1.9314 1.1170 H 1 noname 0.0462 38 H4 2.2126 3.6269 0.3678 H 1 noname 0.0462 39 H5 4.4599 4.7674 1.6184 H 1 noname 0.0257 40 H6 5.3640 4.8614 0.0881 H 1 noname 0.0257 41 H7 3.5931 5.0410 0.0881 H 1 noname 0.0257 42 H8 2.6332 3.6610 -2.1117 H 1 noname 0.0462 43 H9 2.4105 1.9718 -2.9249 H 1 noname 0.0462 44 H10 5.5983 4.0509 -2.7322 H 1 noname 0.0257 45 H11 5.6752 2.6481 -3.8251 H 1 noname 0.0257 46 H12 4.2383 3.6986 -3.8251 H 1 noname 0.0257 47 H13 -1.3979 -2.9092 -0.3798 H 1 noname 0.0632 48 H14 -1.8457 -1.7414 1.7694 H 1 noname 0.0492 49 H15 -1.9969 0.8321 -1.0634 H 1 noname 0.0459 50 H16 -3.2916 -0.1534 -0.1059 H 1 noname 0.0459 51 H17 -0.4990 -4.7401 -1.7542 H 1 noname 0.0645 52 H18 -3.3691 -0.2936 2.7942 H 1 noname 0.0582 53 H19 -1.8647 0.3873 3.7093 H 1 noname 0.0582 54 H20 -0.2425 -0.8109 3.7176 H 1 noname 0.0247 55 H21 0.4208 -1.7436 2.3543 H 1 noname 0.0247 56 H22 0.5305 0.0330 2.3543 H 1 noname 0.0247 57 H23 -1.8886 2.4377 0.5904 H 1 noname 0.0580 58 H24 -3.7295 2.0190 0.5839 H 1 noname 0.0580 59 H25 3.8446 -3.8385 -3.1019 H 1 noname 0.0636 60 H26 -0.1562 -5.5520 -3.7980 H 1 noname 0.0630 61 H27 0.7871 -7.3788 -5.2018 H 1 noname 0.0642 62 H28 5.8964 -5.3505 -4.4766 H 1 noname 0.0642 63 H29 3.2623 -8.2325 -6.1632 H 1 noname 0.1522 64 H30 5.7249 -7.5615 -6.0322 H 1 noname 0.0789 @BOND 1 2 1 1 2 3 1 1 3 2 4 1 4 2 5 1 5 3 6 1 6 3 7 1 7 4 8 1 8 6 8 1 9 8 9 1 10 9 10 2 11 9 11 1 12 10 12 1 13 11 13 2 14 12 14 2 15 12 15 1 16 13 16 1 17 13 15 1 18 14 17 1 19 15 18 2 20 19 16 1 21 16 20 1 22 17 21 1 23 17 22 2 24 18 22 1 25 19 23 1 26 19 24 1 27 20 25 1 28 21 26 2 29 21 27 1 30 23 28 1 31 25 28 1 32 26 29 1 33 27 30 2 34 29 31 2 35 29 32 1 36 30 31 1 37 31 33 1 38 32 34 2 39 33 34 1 40 2 35 1 41 3 36 1 42 4 37 1 43 4 38 1 44 5 39 1 45 5 40 1 46 5 41 1 47 6 42 1 48 6 43 1 49 7 44 1 50 7 45 1 51 7 46 1 52 18 47 1 53 19 48 1 54 20 49 1 55 20 50 1 56 22 51 1 57 23 52 1 58 23 53 1 59 24 54 1 60 24 55 1 61 24 56 1 62 25 57 1 63 25 58 1 64 26 59 1 65 27 60 1 66 30 61 1 67 32 62 1 68 33 63 1 69 34 64 1 @SUBSTRUCTURE 1 noname 1