@MOLECULE 174450 71 75 1 SMALL USER_CHARGES @ATOM 1 O1 6.1144 3.5423 0.1190 O.2 1 noname -0.2949 2 C1 4.9703 3.3852 0.5975 C.2 1 noname 0.0157 3 N1 3.9030 3.8850 -0.0401 N.3 1 noname -0.0674 4 C2 4.8053 2.6921 1.7910 C.2 1 noname -0.0026 5 C3 3.9142 4.0071 -1.4448 C.3 1 noname 0.0236 6 C4 2.7686 4.2887 0.6936 C.3 1 noname -0.0051 7 C5 3.5103 2.5008 2.3552 C.2 1 noname 0.0087 8 C6 5.9301 2.1499 2.4891 C.2 1 noname -0.0085 9 C7 3.4037 2.8071 -2.0317 C.2 1 noname -0.0857 10 C8 3.3483 1.7786 3.5961 C.2 1 noname -0.0143 11 C9 5.8184 1.4223 3.7150 C.2 1 noname -0.0376 12 C10 4.1660 2.0932 -2.8552 C.2 1 noname -0.0932 13 C11 2.0320 1.6578 4.1373 C.2 1 noname 0.0304 14 C12 4.5160 1.2358 4.2604 C.2 1 noname -0.0173 15 N2 0.9327 1.6644 3.2993 N.2 1 noname -0.2025 16 C13 1.8121 1.5901 5.5533 C.2 1 noname -0.0085 17 C14 -0.3568 1.6210 3.7274 C.2 1 noname 0.0516 18 C15 0.5100 1.5176 6.0422 C.2 1 noname -0.0132 19 N3 -1.4168 1.7058 2.8646 N.2 1 noname -0.2299 20 C16 -0.5755 1.5261 5.1278 C.2 1 noname -0.0101 21 C17 -2.7158 1.6758 3.3026 C.2 1 noname 0.0954 22 C18 -1.9192 1.4841 5.5316 C.2 1 noname 0.0568 23 N4 -2.9064 1.5520 4.6275 N.2 1 noname -0.2366 24 N5 -3.8658 1.7922 2.5660 N.3 1 noname -0.0528 25 N6 -2.3324 1.5058 6.7799 N.3 1 noname -0.0852 26 C19 -3.9594 2.8215 1.5458 C.3 1 noname 0.0380 27 C20 -5.0396 1.0039 2.9438 C.3 1 noname 0.0299 28 C21 -2.5297 0.2845 7.4996 C.3 1 noname 0.0365 29 C22 -2.7498 2.7893 7.2365 C.3 1 noname 0.0284 30 C23 -5.3034 3.6173 1.6292 C.3 1 noname 0.0625 31 C24 -3.8522 2.2454 0.1244 C.3 1 noname -0.0468 32 C25 -6.2401 1.9407 3.2735 C.3 1 noname 0.0600 33 C26 -3.7388 0.3868 8.4984 C.3 1 noname 0.0625 34 C27 -1.2566 -0.0626 8.2739 C.3 1 noname -0.0469 35 C28 -4.2806 2.6829 7.5500 C.3 1 noname 0.0599 36 O2 -6.1172 3.3209 2.8058 O.3 1 noname -0.3783 37 O3 -4.7227 1.4401 8.2065 O.3 1 noname -0.3783 38 H1 3.2150 4.8058 -1.6923 H 1 noname 0.0479 39 H2 4.9602 4.0872 -1.7409 H 1 noname 0.0479 40 H3 2.9801 4.2135 1.7602 H 1 noname 0.0399 41 H4 2.5229 5.3209 0.4438 H 1 noname 0.0399 42 H5 1.9260 3.6440 0.4438 H 1 noname 0.0399 43 H6 2.6421 2.9076 1.8367 H 1 noname 0.0637 44 H7 6.9232 2.2988 2.0651 H 1 noname 0.0630 45 H8 2.4005 2.4240 -1.8451 H 1 noname 0.0583 46 H9 6.6987 1.0223 4.2180 H 1 noname 0.0623 47 H10 3.8330 1.1117 -3.1926 H 1 noname 0.0535 48 H11 5.1236 2.4895 -3.1926 H 1 noname 0.0535 49 H12 4.4126 0.6755 5.1897 H 1 noname 0.0629 50 H13 2.6399 1.5939 6.2624 H 1 noname 0.0645 51 H14 0.3440 1.4555 7.1177 H 1 noname 0.0632 52 H15 -3.0919 3.4359 1.7868 H 1 noname 0.0493 53 H16 -5.3023 0.4298 2.0552 H 1 noname 0.0459 54 H17 -4.7601 0.4885 3.8627 H 1 noname 0.0459 55 H18 -2.7249 -0.4446 6.7132 H 1 noname 0.0492 56 H19 -2.2109 2.9623 8.1680 H 1 noname 0.0459 57 H20 -2.6095 3.4643 6.3922 H 1 noname 0.0459 58 H21 -5.0432 4.6699 1.7403 H 1 noname 0.0582 59 H22 -5.9174 3.2933 0.7889 H 1 noname 0.0582 60 H23 -3.8559 1.1565 0.1725 H 1 noname 0.0247 61 H24 -4.6999 2.5856 -0.4704 H 1 noname 0.0247 62 H25 -2.9250 2.5856 -0.3366 H 1 noname 0.0247 63 H26 -7.0997 1.5507 2.7286 H 1 noname 0.0580 64 H27 -6.2777 2.0301 4.3592 H 1 noname 0.0580 65 H28 -4.3054 -0.5392 8.4008 H 1 noname 0.0582 66 H29 -3.3239 0.6726 9.4650 H 1 noname 0.0582 67 H30 -1.4560 -0.0082 9.3442 H 1 noname 0.0247 68 H31 -0.9374 -1.0720 8.0146 H 1 noname 0.0247 69 H32 -0.4693 0.6453 8.0146 H 1 noname 0.0247 70 H33 -4.5033 3.4621 8.2789 H 1 noname 0.0580 71 H34 -4.7946 2.6728 6.5888 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 9 12 2 12 10 13 1 13 10 14 2 14 11 14 1 15 13 15 2 16 13 16 1 17 15 17 1 18 16 18 2 19 17 19 2 20 17 20 1 21 18 20 1 22 19 21 1 23 20 22 2 24 21 23 2 25 21 24 1 26 22 25 1 27 22 23 1 28 26 24 1 29 24 27 1 30 28 25 1 31 25 29 1 32 26 30 1 33 26 31 1 34 27 32 1 35 28 33 1 36 28 34 1 37 29 35 1 38 30 36 1 39 32 36 1 40 33 37 1 41 35 37 1 42 5 38 1 43 5 39 1 44 6 40 1 45 6 41 1 46 6 42 1 47 7 43 1 48 8 44 1 49 9 45 1 50 11 46 1 51 12 47 1 52 12 48 1 53 14 49 1 54 16 50 1 55 18 51 1 56 26 52 1 57 27 53 1 58 27 54 1 59 28 55 1 60 29 56 1 61 29 57 1 62 30 58 1 63 30 59 1 64 31 60 1 65 31 61 1 66 31 62 1 67 32 63 1 68 32 64 1 69 33 65 1 70 33 66 1 71 34 67 1 72 34 68 1 73 34 69 1 74 35 70 1 75 35 71 1 @SUBSTRUCTURE 1 noname 1