@MOLECULE 174449 68 72 1 SMALL USER_CHARGES @ATOM 1 O1 6.3912 3.8218 0.7298 O.2 1 noname -0.2824 2 C1 5.2099 3.4581 0.5439 C.2 1 noname 0.0507 3 N1 4.5589 3.8363 -0.5646 N.3 1 noname 0.0211 4 C2 4.5714 2.6612 1.4871 C.2 1 noname -0.0006 5 O2 5.2175 4.0450 -1.6659 O.3 1 noname -0.3042 6 C3 3.1597 4.0079 -0.5366 C.3 1 noname 0.0214 7 C4 3.2248 2.2346 1.2962 C.2 1 noname 0.0128 8 C5 5.2466 2.2454 2.6777 C.2 1 noname -0.0043 9 C6 5.2929 2.8370 -2.4084 C.3 1 noname 0.0581 10 C7 2.5693 1.4060 2.2818 C.2 1 noname -0.0130 11 C8 4.6420 1.4203 3.6769 C.2 1 noname -0.0363 12 C9 1.2048 1.0473 2.0590 C.2 1 noname 0.0304 13 C10 3.2980 0.9986 3.4661 C.2 1 noname -0.0136 14 N2 0.7133 0.9495 0.7708 N.2 1 noname -0.2025 15 C11 0.3003 0.8421 3.1535 C.2 1 noname -0.0085 16 C12 -0.5833 0.6795 0.4643 C.2 1 noname 0.0516 17 C13 -1.0334 0.5370 2.8928 C.2 1 noname -0.0132 18 N3 -1.0421 0.6666 -0.8259 N.2 1 noname -0.2299 19 C14 -1.4741 0.4488 1.5465 C.2 1 noname -0.0101 20 C15 -2.3540 0.4076 -1.1291 C.2 1 noname 0.0954 21 C16 -2.8039 0.1738 1.1909 C.2 1 noname 0.0568 22 N4 -3.1774 0.1583 -0.0962 N.2 1 noname -0.2366 23 N5 -2.9589 0.4028 -2.3591 N.3 1 noname -0.0528 24 N6 -3.7991 0.0399 2.0401 N.3 1 noname -0.0852 25 C17 -2.6835 1.4790 -3.2946 C.3 1 noname 0.0380 26 C18 -4.0072 -0.5800 -2.6364 C.3 1 noname 0.0299 27 C19 -4.1313 -1.2472 2.5706 C.3 1 noname 0.0365 28 C20 -4.6010 1.2079 2.1915 C.3 1 noname 0.0284 29 C21 -3.9889 2.0535 -3.9369 C.3 1 noname 0.0625 30 C22 -1.7628 1.0329 -4.4422 C.3 1 noname -0.0468 31 C23 -5.3429 0.1370 -2.9959 C.3 1 noname 0.0600 32 C24 -5.6795 -1.4037 2.7906 C.3 1 noname 0.0625 33 C25 -3.4038 -1.4539 3.9006 C.3 1 noname -0.0469 34 C26 -6.0305 0.8478 1.6625 C.3 1 noname 0.0599 35 O3 -5.2301 1.5507 -3.3528 O.3 1 noname -0.3783 36 O4 -6.5319 -0.4930 2.0118 O.3 1 noname -0.3783 37 H1 2.8194 4.0496 0.4981 H 1 noname 0.0424 38 H2 2.8973 4.9367 -1.0431 H 1 noname 0.0424 39 H3 2.6806 3.1700 -1.0431 H 1 noname 0.0424 40 H4 2.6951 2.5425 0.3947 H 1 noname 0.0637 41 H5 6.2744 2.5741 2.8315 H 1 noname 0.0630 42 H6 5.3457 1.9915 -1.7225 H 1 noname 0.0551 43 H7 4.4072 2.7406 -3.0364 H 1 noname 0.0551 44 H8 6.1837 2.8516 -3.0364 H 1 noname 0.0551 45 H9 5.1886 1.1220 4.5715 H 1 noname 0.0623 46 H10 2.8254 0.3617 4.2138 H 1 noname 0.0629 47 H11 0.6286 0.9186 4.1900 H 1 noname 0.0645 48 H12 -1.7177 0.3707 3.7247 H 1 noname 0.0632 49 H13 -2.1828 2.1981 -2.6464 H 1 noname 0.0493 50 H14 -3.6725 -1.1197 -3.5223 H 1 noname 0.0459 51 H15 -4.1604 -1.1139 -1.6985 H 1 noname 0.0459 52 H16 -3.7666 -1.9370 1.8095 H 1 noname 0.0492 53 H17 -4.6586 1.3908 3.2645 H 1 noname 0.0459 54 H18 -4.1606 1.9572 1.5338 H 1 noname 0.0459 55 H19 -4.0046 3.1222 -3.7232 H 1 noname 0.0582 56 H20 -4.0161 1.7036 -4.9688 H 1 noname 0.0582 57 H21 -1.7318 -0.0559 -4.4808 H 1 noname 0.0247 58 H22 -2.1461 1.4193 -5.3866 H 1 noname 0.0247 59 H23 -0.7577 1.4193 -4.2727 H 1 noname 0.0247 60 H24 -5.7178 -0.3373 -3.9029 H 1 noname 0.0580 61 H25 -5.9501 0.1387 -2.0908 H 1 noname 0.0580 62 H26 -5.9494 -2.3951 2.4266 H 1 noname 0.0582 63 H27 -5.8782 -1.1310 3.8270 H 1 noname 0.0582 64 H28 -3.2976 -2.5212 4.0946 H 1 noname 0.0247 65 H29 -2.4169 -0.9939 3.8502 H 1 noname 0.0247 66 H30 -3.9785 -0.9939 4.7044 H 1 noname 0.0247 67 H31 -6.7248 1.5279 2.1559 H 1 noname 0.0580 68 H32 -5.9641 0.8313 0.5746 H 1 noname 0.0580 @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 5 9 1 9 7 10 1 10 8 11 2 11 10 12 1 12 10 13 2 13 11 13 1 14 12 14 2 15 12 15 1 16 14 16 1 17 15 17 2 18 16 18 2 19 16 19 1 20 17 19 1 21 18 20 1 22 19 21 2 23 20 22 2 24 20 23 1 25 21 24 1 26 21 22 1 27 25 23 1 28 23 26 1 29 27 24 1 30 24 28 1 31 25 29 1 32 25 30 1 33 26 31 1 34 27 32 1 35 27 33 1 36 28 34 1 37 29 35 1 38 31 35 1 39 32 36 1 40 34 36 1 41 6 37 1 42 6 38 1 43 6 39 1 44 7 40 1 45 8 41 1 46 9 42 1 47 9 43 1 48 9 44 1 49 11 45 1 50 13 46 1 51 15 47 1 52 17 48 1 53 25 49 1 54 26 50 1 55 26 51 1 56 27 52 1 57 28 53 1 58 28 54 1 59 29 55 1 60 29 56 1 61 30 57 1 62 30 58 1 63 30 59 1 64 31 60 1 65 31 61 1 66 32 62 1 67 32 63 1 68 33 64 1 69 33 65 1 70 33 66 1 71 34 67 1 72 34 68 1 @SUBSTRUCTURE 1 noname 1