@MOLECULE 174474 69 73 1 SMALL USER_CHARGES @ATOM 1 O1 5.1009 3.3874 -1.0469 O.3 1 noname -0.3783 2 C1 4.0330 3.7175 -0.1097 C.3 1 noname 0.0625 3 C2 4.7430 2.6243 -2.2521 C.3 1 noname 0.0600 4 C3 3.2550 2.4341 0.3213 C.3 1 noname 0.0380 5 C4 3.6116 1.5719 -2.0313 C.3 1 noname 0.0299 6 N1 3.5471 1.3155 -0.6102 N.3 1 noname -0.0528 7 C5 3.5692 2.2617 1.8268 C.3 1 noname -0.0468 8 C6 3.8090 0.0299 -0.2315 C.2 1 noname 0.0954 9 N2 4.8981 -0.6578 -0.6947 N.2 1 noname -0.2299 10 N3 2.9897 -0.5707 0.6592 N.2 1 noname -0.2366 11 C7 5.2121 -1.8895 -0.2288 C.2 1 noname 0.0515 12 C8 3.2025 -1.8093 1.1520 C.2 1 noname 0.0567 13 N4 6.3495 -2.5287 -0.6714 N.2 1 noname -0.2030 14 C9 4.3723 -2.5194 0.7484 C.2 1 noname -0.0105 15 N5 2.1875 -2.2934 1.9601 N.3 1 noname -0.0852 16 C10 6.7308 -3.7659 -0.2216 C.2 1 noname 0.0303 17 C11 4.7571 -3.8059 1.2141 C.2 1 noname -0.0133 18 C12 2.2582 -2.2815 3.4231 C.3 1 noname 0.0365 19 C13 0.9594 -2.7299 1.3037 C.3 1 noname 0.0284 20 C14 7.8906 -4.3577 -0.7082 C.2 1 noname -0.0272 21 C15 5.9384 -4.4404 0.7417 C.2 1 noname -0.0090 22 C16 0.9189 -1.8669 4.1046 C.3 1 noname 0.0625 23 C17 3.3733 -1.3349 3.8721 C.3 1 noname -0.0469 24 C18 -0.2439 -1.8804 1.7964 C.3 1 noname 0.0599 25 C19 8.9566 -3.5648 -1.1169 C.2 1 noname -0.0252 26 C20 7.9844 -5.7423 -0.7860 C.2 1 noname -0.0332 27 O2 -0.1096 -1.3860 3.1814 O.3 1 noname -0.3783 28 C21 10.1164 -4.1566 -1.6034 C.2 1 noname -0.0399 29 C22 9.1442 -6.3341 -1.2726 C.2 1 noname -0.0505 30 C23 10.2102 -5.5412 -1.6813 C.2 1 noname -0.0428 31 C24 11.2361 -3.3238 -2.0327 C.3 1 noname 0.0207 32 N6 11.0928 -3.0090 -3.4532 N.3 1 noname -0.3103 33 C25 12.2141 -2.1750 -3.8831 C.3 1 noname 0.0188 34 C26 12.0641 -1.8456 -5.3697 C.3 1 noname 0.0557 35 O3 13.1531 -1.0356 -5.7872 O.3 1 noname -0.3949 36 H1 4.5375 4.1108 0.7729 H 1 noname 0.0582 37 H2 3.3444 4.3493 -0.6707 H 1 noname 0.0582 38 H3 4.3509 3.3705 -2.9431 H 1 noname 0.0580 39 H4 5.6467 2.0695 -2.5042 H 1 noname 0.0580 40 H5 2.1708 2.4402 0.2094 H 1 noname 0.0493 41 H6 2.6579 2.0268 -2.2990 H 1 noname 0.0459 42 H7 3.9164 0.6330 -2.4935 H 1 noname 0.0459 43 H8 3.6196 1.1999 2.0682 H 1 noname 0.0247 44 H9 4.5259 2.7318 2.0545 H 1 noname 0.0247 45 H10 2.7835 2.7318 2.4182 H 1 noname 0.0247 46 H11 4.1338 -4.3162 1.9483 H 1 noname 0.0632 47 H12 2.4845 -3.3167 3.6782 H 1 noname 0.0492 48 H13 1.1035 -2.5171 0.2444 H 1 noname 0.0459 49 H14 0.7994 -3.7554 1.6367 H 1 noname 0.0459 50 H15 6.2306 -5.4237 1.1105 H 1 noname 0.0645 51 H16 0.4921 -2.7704 4.5402 H 1 noname 0.0582 52 H17 1.1385 -1.0076 4.7383 H 1 noname 0.0582 53 H18 3.4081 -1.3053 4.9611 H 1 noname 0.0247 54 H19 4.3290 -1.6911 3.4875 H 1 noname 0.0247 55 H20 3.1771 -0.3341 3.4875 H 1 noname 0.0247 56 H21 -0.2655 -0.9809 1.1812 H 1 noname 0.0580 57 H22 -1.1077 -2.5447 1.8210 H 1 noname 0.0580 58 H23 8.8831 -2.4790 -1.0558 H 1 noname 0.0633 59 H24 7.1485 -6.3641 -0.4655 H 1 noname 0.0629 60 H25 9.2178 -7.4199 -1.3337 H 1 noname 0.0622 61 H26 11.1197 -6.0053 -2.0629 H 1 noname 0.0626 62 H27 11.1527 -2.3815 -1.4912 H 1 noname 0.0478 63 H28 12.1357 -3.9313 -1.9338 H 1 noname 0.0478 64 H29 10.3363 -3.3196 -4.0459 H 1 noname 0.1226 65 H30 12.1234 -1.2410 -3.3286 H 1 noname 0.0451 66 H31 13.1065 -2.7908 -3.7712 H 1 noname 0.0451 67 H32 12.1597 -2.7741 -5.9326 H 1 noname 0.0576 68 H33 11.1767 -1.2242 -5.4900 H 1 noname 0.0576 69 H34 13.6121 -0.6942 -5.0162 H 1 noname 0.2100 @BOND 1 1 2 1 2 1 3 1 3 4 2 1 4 3 5 1 5 4 6 1 6 4 7 1 7 5 6 1 8 6 8 1 9 8 9 2 10 8 10 1 11 9 11 1 12 10 12 2 13 11 13 2 14 11 14 1 15 12 15 1 16 12 14 1 17 13 16 1 18 14 17 2 19 18 15 1 20 15 19 1 21 16 20 1 22 16 21 2 23 17 21 1 24 18 22 1 25 18 23 1 26 19 24 1 27 20 25 2 28 20 26 1 29 22 27 1 30 24 27 1 31 25 28 1 32 26 29 2 33 28 30 2 34 28 31 1 35 29 30 1 36 31 32 1 37 32 33 1 38 33 34 1 39 34 35 1 40 2 36 1 41 2 37 1 42 3 38 1 43 3 39 1 44 4 40 1 45 5 41 1 46 5 42 1 47 7 43 1 48 7 44 1 49 7 45 1 50 17 46 1 51 18 47 1 52 19 48 1 53 19 49 1 54 21 50 1 55 22 51 1 56 22 52 1 57 23 53 1 58 23 54 1 59 23 55 1 60 24 56 1 61 24 57 1 62 25 58 1 63 26 59 1 64 29 60 1 65 30 61 1 66 31 62 1 67 31 63 1 68 32 64 1 69 33 65 1 70 33 66 1 71 34 67 1 72 34 68 1 73 35 69 1 @SUBSTRUCTURE 1 noname 1