@MOLECULE 174368 61 65 1 SMALL USER_CHARGES @ATOM 1 O1 5.0201 2.5834 -0.8226 O.3 1 noname -0.3727 2 C1 4.2828 3.0137 0.3725 C.3 1 noname 0.0684 3 C2 4.3740 2.3794 -2.1254 C.3 1 noname 0.0684 4 C3 2.7588 2.6795 0.3548 C.3 1 noname 0.0322 5 C4 4.4335 4.5314 0.5489 C.3 1 noname -0.0374 6 C5 2.8386 2.5901 -2.1338 C.3 1 noname 0.0322 7 C6 5.0154 3.2526 -3.2048 C.3 1 noname -0.0374 8 N1 2.3714 2.0549 -0.8895 N.3 1 noname -0.0544 9 C7 1.6490 0.9011 -0.9041 C.2 1 noname 0.0952 10 N2 2.0173 -0.1491 -1.6889 N.2 1 noname -0.2302 11 N3 0.5477 0.7609 -0.1400 N.2 1 noname -0.2368 12 C8 1.3507 -1.3199 -1.7114 C.2 1 noname 0.0513 13 C9 -0.2076 -0.3745 -0.1445 C.2 1 noname 0.0566 14 N4 1.8232 -2.3458 -2.4875 N.2 1 noname -0.2043 15 C10 0.1806 -1.4953 -0.9201 C.2 1 noname -0.0117 16 N5 -1.3579 -0.2793 0.5348 N.3 1 noname -0.0852 17 C11 1.2199 -3.5738 -2.5467 C.2 1 noname 0.0301 18 C12 -0.4730 -2.7616 -0.9885 C.2 1 noname -0.0135 19 C13 -1.4629 -0.7335 1.8935 C.3 1 noname 0.0365 20 C14 -2.3872 0.4807 -0.1024 C.3 1 noname 0.0284 21 C15 1.7602 -4.5785 -3.3409 C.2 1 noname -0.0423 22 C16 0.0438 -3.8166 -1.7963 C.2 1 noname -0.0101 23 C17 -2.3942 0.1841 2.7783 C.3 1 noname 0.0625 24 C18 -0.0680 -0.7982 2.5188 C.3 1 noname -0.0469 25 C19 -2.6797 1.7453 0.7689 C.3 1 noname 0.0599 26 C20 3.1309 -4.6241 -3.5671 C.2 1 noname -0.0236 27 C21 0.9297 -5.5377 -3.9087 C.2 1 noname -0.0236 28 O2 -2.6678 1.5178 2.2205 O.3 1 noname -0.3783 29 C22 3.6711 -5.6289 -4.3612 C.2 1 noname -0.0239 30 C23 1.4700 -6.5425 -4.7029 C.2 1 noname -0.0239 31 C24 2.8407 -6.5881 -4.9291 C.2 1 noname 0.0082 32 O3 3.3655 -7.5639 -5.7004 O.3 1 noname -0.2851 33 H1 4.7675 2.4396 1.1622 H 1 noname 0.0613 34 H2 4.5773 1.3231 -2.3018 H 1 noname 0.0613 35 H3 2.5758 1.9234 1.1183 H 1 noname 0.0462 36 H4 2.2119 3.6220 0.3790 H 1 noname 0.0462 37 H5 4.4575 4.7731 1.6115 H 1 noname 0.0257 38 H6 5.3606 4.8614 0.0802 H 1 noname 0.0257 39 H7 3.5894 5.0373 0.0802 H 1 noname 0.0257 40 H8 2.6302 3.6596 -2.1055 H 1 noname 0.0462 41 H9 2.4028 1.9704 -2.9175 H 1 noname 0.0462 42 H10 5.5971 4.0446 -2.7331 H 1 noname 0.0257 43 H11 5.6704 2.6409 -3.8252 H 1 noname 0.0257 44 H12 4.2358 3.6946 -3.8252 H 1 noname 0.0257 45 H13 -1.3840 -2.9261 -0.4129 H 1 noname 0.0632 46 H14 -1.8952 -1.7275 1.7784 H 1 noname 0.0492 47 H15 -1.9626 0.8063 -1.0520 H 1 noname 0.0459 48 H16 -3.2701 -0.1585 -0.0907 H 1 noname 0.0459 49 H17 -0.4495 -4.7876 -1.8393 H 1 noname 0.0645 50 H18 -3.3721 -0.2960 2.8132 H 1 noname 0.0582 51 H19 -1.8536 0.3876 3.7027 H 1 noname 0.0582 52 H20 -0.1563 -0.7941 3.6052 H 1 noname 0.0247 53 H21 0.4318 -1.7123 2.1984 H 1 noname 0.0247 54 H22 0.5142 0.0658 2.1984 H 1 noname 0.0247 55 H23 -1.8587 2.4416 0.5982 H 1 noname 0.0580 56 H24 -3.7044 2.0469 0.5515 H 1 noname 0.0580 57 H25 3.7821 -3.8720 -3.1218 H 1 noname 0.0630 58 H26 -0.1451 -5.5019 -3.7313 H 1 noname 0.0630 59 H27 4.7460 -5.6647 -4.5386 H 1 noname 0.0650 60 H28 0.8188 -7.2946 -5.1482 H 1 noname 0.0650 61 H29 3.7347 -8.2507 -5.1404 H 1 noname 0.2181 @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 30 31 1 36 31 32 1 37 2 33 1 38 3 34 1 39 4 35 1 40 4 36 1 41 5 37 1 42 5 38 1 43 5 39 1 44 6 40 1 45 6 41 1 46 7 42 1 47 7 43 1 48 7 44 1 49 18 45 1 50 19 46 1 51 20 47 1 52 20 48 1 53 22 49 1 54 23 50 1 55 23 51 1 56 24 52 1 57 24 53 1 58 24 54 1 59 25 55 1 60 25 56 1 61 26 57 1 62 27 58 1 63 29 59 1 64 30 60 1 65 32 61 1 @SUBSTRUCTURE 1 noname 1