@MOLECULE 222602 58 61 1 SMALL USER_CHARGES @ATOM 1 S1 4.3620 0.9444 10.4066 S 1 noname -0.1229 2 O1 3.9890 2.2278 11.2679 O.2 1 noname -0.1998 3 O2 5.7997 0.4178 10.8356 O.2 1 noname -0.1998 4 N1 3.1865 -0.2974 10.6822 N.3 1 noname -0.0108 5 C1 4.3779 1.3612 8.7277 C.2 1 noname 0.0191 6 C2 4.9252 2.5711 8.3171 C.2 1 noname 0.0202 7 C3 3.8432 0.4862 7.7893 C.2 1 noname 0.0202 8 C4 4.9379 2.9060 6.9681 C.2 1 noname -0.0101 9 C5 3.8559 0.8211 6.4403 C.2 1 noname -0.0101 10 C6 4.4033 2.0310 6.0297 C.2 1 noname 0.0076 11 N2 4.4155 2.3539 4.7292 N.3 1 noname -0.1215 12 C7 3.9001 1.5104 3.8246 C.2 1 noname 0.1203 13 O3 3.4079 0.4223 4.1938 O.2 1 noname -0.2544 14 N3 3.9124 1.8332 2.5241 N.3 1 noname -0.1237 15 C8 3.3969 0.9897 1.6195 C.2 1 noname -0.0050 16 C9 3.9480 0.9814 0.2981 C.2 1 noname -0.0221 17 C10 2.3176 0.1343 2.0159 C.2 1 noname -0.0221 18 C11 3.4034 0.0809 -0.6602 C.2 1 noname -0.0136 19 C12 1.7834 -0.7606 1.0477 C.2 1 noname -0.0136 20 C13 2.3267 -0.7970 -0.2980 C.2 1 noname -0.0183 21 C14 1.8273 -1.6865 -1.2883 C.2 1 noname 0.0538 22 N4 0.8388 -2.5504 -0.9288 N.2 1 noname -0.2229 23 N5 2.2314 -1.7616 -2.6015 N.2 1 noname -0.2476 24 C15 0.2570 -3.4101 -1.8074 C.2 1 noname 0.0687 25 C16 1.7153 -2.6188 -3.5379 C.2 1 noname 0.0402 26 N6 -0.8086 -4.0647 -1.3113 N.3 1 noname -0.0809 27 C17 0.6725 -3.4977 -3.1707 C.2 1 noname 0.0397 28 C18 -0.6834 -5.3837 -0.7247 C.3 1 noname 0.0282 29 C19 -1.9969 -3.2644 -1.1280 C.3 1 noname 0.0282 30 O4 0.1094 -4.3583 -4.0452 O.3 1 noname -0.2606 31 C20 -1.5492 -5.5753 0.5910 C.3 1 noname 0.0599 32 C21 -2.2921 -3.1265 0.3953 C.3 1 noname 0.0599 33 C22 -0.9904 -3.7295 -4.6866 C.3 1 noname 0.0425 34 O5 -2.0776 -4.3403 1.2028 O.3 1 noname -0.3786 35 H1 2.2085 -0.0581 10.7625 H 1 noname 0.1404 36 H2 3.4789 -1.2608 10.7625 H 1 noname 0.1404 37 H3 5.3445 3.2573 9.0530 H 1 noname 0.0639 38 H4 3.4140 -0.4626 8.1112 H 1 noname 0.0639 39 H5 5.3672 3.8548 6.6461 H 1 noname 0.0639 40 H6 3.4366 0.1349 5.7044 H 1 noname 0.0639 41 H7 4.8133 3.2330 4.4309 H 1 noname 0.1385 42 H8 4.3101 2.7124 2.2258 H 1 noname 0.1385 43 H9 4.7666 1.6480 0.0269 H 1 noname 0.0639 44 H10 1.9134 0.1637 3.0277 H 1 noname 0.0639 45 H11 3.8107 0.0636 -1.6711 H 1 noname 0.0630 46 H12 0.9612 -1.4156 1.3358 H 1 noname 0.0630 47 H13 2.1235 -2.6018 -4.5484 H 1 noname 0.0869 48 H14 -1.0863 -6.0530 -1.4848 H 1 noname 0.0459 49 H15 0.3669 -5.4507 -0.4408 H 1 noname 0.0459 50 H16 -1.7460 -2.2768 -1.5152 H 1 noname 0.0459 51 H17 -2.8069 -3.8372 -1.5796 H 1 noname 0.0459 52 H18 -2.4434 -6.1276 0.3020 H 1 noname 0.0580 53 H19 -0.8812 -5.9792 1.3517 H 1 noname 0.0580 54 H20 -1.5690 -2.4114 0.7874 H 1 noname 0.0580 55 H21 -3.3599 -2.9278 0.4871 H 1 noname 0.0580 56 H22 -1.6748 -3.3381 -3.9339 H 1 noname 0.0535 57 H23 -0.6285 -2.9112 -5.3092 H 1 noname 0.0535 58 H24 -1.5121 -4.4564 -5.3092 H 1 noname 0.0535 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 5 6 2 6 5 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 4 35 1 39 4 36 1 40 6 37 1 41 7 38 1 42 8 39 1 43 9 40 1 44 11 41 1 45 14 42 1 46 16 43 1 47 17 44 1 48 18 45 1 49 19 46 1 50 25 47 1 51 28 48 1 52 28 49 1 53 29 50 1 54 29 51 1 55 31 52 1 56 31 53 1 57 32 54 1 58 32 55 1 59 33 56 1 60 33 57 1 61 33 58 1 @SUBSTRUCTURE 1 noname 1