@MOLECULE 222643 62 65 1 SMALL USER_CHARGES @ATOM 1 S1 4.3621 0.9444 10.4066 S 1 noname -0.0331 2 O1 3.9890 2.2278 11.2679 O.2 1 noname -0.1969 3 O2 5.7997 0.4178 10.8356 O.2 1 noname -0.1969 4 C1 4.3779 1.3612 8.7277 C.2 1 noname 0.0125 5 C2 3.1404 -0.3462 10.6930 C.3 1 noname 0.0505 6 C3 4.9252 2.5711 8.3171 C.2 1 noname 0.0202 7 C4 3.8432 0.4862 7.7893 C.2 1 noname 0.0202 8 C5 4.9379 2.9061 6.9681 C.2 1 noname -0.0116 9 C6 3.8559 0.8211 6.4403 C.2 1 noname -0.0116 10 C7 4.4032 2.0310 6.0297 C.2 1 noname 0.0119 11 N1 4.4155 2.3539 4.7293 N.3 1 noname -0.1214 12 C8 3.9001 1.5104 3.8246 C.2 1 noname 0.1203 13 O3 3.4078 0.4223 4.1938 O.2 1 noname -0.2544 14 N2 3.9123 1.8333 2.5241 N.3 1 noname -0.1237 15 C9 3.3969 0.9897 1.6195 C.2 1 noname -0.0050 16 C10 3.9479 0.9815 0.2982 C.2 1 noname -0.0221 17 C11 2.3176 0.1344 2.0159 C.2 1 noname -0.0221 18 C12 3.4033 0.0810 -0.6602 C.2 1 noname -0.0136 19 C13 1.7834 -0.7606 1.0478 C.2 1 noname -0.0136 20 C14 2.3266 -0.7970 -0.2979 C.2 1 noname -0.0183 21 C15 1.8273 -1.6864 -1.2883 C.2 1 noname 0.0540 22 N3 0.8388 -2.5504 -0.9288 N.2 1 noname -0.2228 23 N4 2.2313 -1.7616 -2.6015 N.2 1 noname -0.2475 24 C16 0.2571 -3.4101 -1.8074 C.2 1 noname 0.0690 25 C17 1.7153 -2.6187 -3.5379 C.2 1 noname 0.0405 26 N5 -0.8086 -4.0648 -1.3112 N.3 1 noname -0.0808 27 C18 0.6725 -3.4977 -3.1707 C.2 1 noname 0.0399 28 C19 -0.6833 -5.3837 -0.7247 C.3 1 noname 0.0282 29 C20 -1.9969 -3.2644 -1.1280 C.3 1 noname 0.0282 30 O4 0.1094 -4.3583 -4.0452 O.3 1 noname -0.2584 31 C21 -1.5491 -5.5754 0.5910 C.3 1 noname 0.0599 32 C22 -2.2921 -3.1266 0.3953 C.3 1 noname 0.0599 33 C23 -0.9904 -3.7295 -4.6866 C.3 1 noname 0.0508 34 O5 -2.0775 -4.3404 1.2029 O.3 1 noname -0.3786 35 C24 -1.6285 -4.7049 -5.6777 C.3 1 noname -0.0410 36 H1 3.0062 -0.4880 11.7654 H 1 noname 0.0430 37 H2 2.1913 -0.0542 10.2435 H 1 noname 0.0430 38 H3 3.4839 -1.2779 10.2435 H 1 noname 0.0430 39 H4 5.3445 3.2573 9.0530 H 1 noname 0.0639 40 H5 3.4140 -0.4626 8.1113 H 1 noname 0.0639 41 H6 5.3671 3.8549 6.6462 H 1 noname 0.0639 42 H7 3.4366 0.1350 5.7044 H 1 noname 0.0639 43 H8 4.8132 3.2331 4.4309 H 1 noname 0.1385 44 H9 4.3100 2.7124 2.2258 H 1 noname 0.1385 45 H10 4.7665 1.6481 0.0269 H 1 noname 0.0639 46 H11 1.9134 0.1637 3.0278 H 1 noname 0.0639 47 H12 3.8106 0.0637 -1.6711 H 1 noname 0.0630 48 H13 0.9612 -1.4157 1.3359 H 1 noname 0.0630 49 H14 2.1235 -2.6018 -4.5484 H 1 noname 0.0869 50 H15 -1.0862 -6.0530 -1.4848 H 1 noname 0.0459 51 H16 0.3669 -5.4507 -0.4408 H 1 noname 0.0459 52 H17 -1.7460 -2.2769 -1.5152 H 1 noname 0.0459 53 H18 -2.8069 -3.8373 -1.5796 H 1 noname 0.0459 54 H19 -2.4433 -6.1276 0.3020 H 1 noname 0.0580 55 H20 -0.8811 -5.9793 1.3517 H 1 noname 0.0580 56 H21 -1.5690 -2.4115 0.7875 H 1 noname 0.0580 57 H22 -3.3599 -2.9279 0.4872 H 1 noname 0.0580 58 H23 -1.7134 -3.5306 -3.8956 H 1 noname 0.0569 59 H24 -0.5623 -2.9032 -5.2541 H 1 noname 0.0569 60 H25 -2.1446 -5.4935 -5.1302 H 1 noname 0.0254 61 H26 -2.3426 -4.1707 -6.3045 H 1 noname 0.0254 62 H27 -0.8531 -5.1452 -6.3045 H 1 noname 0.0254 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 2 6 4 7 1 7 6 8 1 8 7 9 2 9 8 10 2 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 2 14 12 14 1 15 14 15 1 16 15 16 2 17 15 17 1 18 16 18 1 19 17 19 2 20 18 20 2 21 19 20 1 22 20 21 1 23 21 22 2 24 21 23 1 25 22 24 1 26 23 25 2 27 24 26 1 28 24 27 2 29 25 27 1 30 26 28 1 31 26 29 1 32 27 30 1 33 28 31 1 34 29 32 1 35 30 33 1 36 31 34 1 37 32 34 1 38 33 35 1 39 5 36 1 40 5 37 1 41 5 38 1 42 6 39 1 43 7 40 1 44 8 41 1 45 9 42 1 46 11 43 1 47 14 44 1 48 16 45 1 49 17 46 1 50 18 47 1 51 19 48 1 52 25 49 1 53 28 50 1 54 28 51 1 55 29 52 1 56 29 53 1 57 31 54 1 58 31 55 1 59 32 56 1 60 32 57 1 61 33 58 1 62 33 59 1 63 35 60 1 64 35 61 1 65 35 62 1 @SUBSTRUCTURE 1 noname 1