@MOLECULE 251601 57 61 1 SMALL USER_CHARGES @ATOM 1 S1 -5.4368 -2.5176 -0.7537 S 1 noname 0.0491 2 O1 -5.9127 -1.2138 0.0220 O.2 1 noname -0.1898 3 O2 -6.1906 -3.7885 -0.1666 O.2 1 noname -0.1898 4 C1 -3.6608 -2.7244 -0.5462 C.3 1 noname 0.1178 5 C2 -5.8206 -2.3479 -2.5041 C.3 1 noname 0.0468 6 C3 -3.1912 -3.7995 -1.4153 C.2 1 noname 0.0568 7 C4 -2.9489 -1.4217 -0.9163 C.3 1 noname -0.0376 8 C5 -3.3552 -3.0763 0.9111 C.3 1 noname -0.0376 9 N1 -3.3531 -3.7132 -2.7695 N.2 1 noname -0.2341 10 C6 -2.5611 -4.9465 -0.8620 C.2 1 noname 0.0532 11 C7 -2.8819 -4.6868 -3.6262 C.2 1 noname 0.0574 12 O3 -2.4210 -5.0191 0.5111 O.3 1 noname -0.2553 13 C8 -2.0959 -5.9648 -1.7450 C.2 1 noname 0.0730 14 N2 -2.2744 -5.7403 -3.0669 N.2 1 noname -0.2191 15 C9 -2.9603 -4.7161 -5.0512 C.2 1 noname -0.0001 16 C10 -2.8515 -6.2733 1.1134 C.3 1 noname 0.0552 17 N3 -1.5402 -7.1785 -1.3898 N.3 1 noname -0.0781 18 C11 -2.4250 -5.7811 -5.8783 C.2 1 noname -0.0066 19 C12 -3.5636 -3.6138 -5.7263 C.2 1 noname -0.0156 20 C13 -1.8244 -7.4373 1.0844 C.3 1 noname -0.0107 21 C14 -0.8554 -7.3613 -0.1040 C.3 1 noname 0.0416 22 C15 -1.6992 -8.3054 -2.2973 C.3 1 noname 0.0285 23 C16 -2.4830 -5.7095 -7.2799 C.2 1 noname -0.0793 24 C17 -1.7714 -6.9917 -5.6132 C.2 1 noname -0.0304 25 C18 -3.6172 -3.5485 -7.1437 C.2 1 noname -0.0383 26 C19 0.1092 -8.6034 -0.0936 C.3 1 noname 0.0628 27 C20 -0.3422 -9.0017 -2.5377 C.3 1 noname 0.0599 28 N4 -1.9130 -6.7960 -7.8274 N.3 1 noname -0.0764 29 C21 -3.0726 -4.5989 -7.9310 C.2 1 noname -0.0289 30 C22 -1.4714 -7.5905 -6.8346 C.2 1 noname -0.1103 31 O4 0.6057 -8.7490 -1.4629 O.3 1 noname -0.3783 32 H1 -5.9188 -3.3368 -2.9520 H 1 noname 0.0426 33 H2 -6.7570 -1.8021 -2.6195 H 1 noname 0.0426 34 H3 -5.0184 -1.8021 -3.0008 H 1 noname 0.0426 35 H4 -2.6607 -0.8941 -0.0071 H 1 noname 0.0253 36 H5 -2.0585 -1.6481 -1.5028 H 1 noname 0.0253 37 H6 -3.6205 -0.7946 -1.5028 H 1 noname 0.0253 38 H7 -3.3311 -4.1600 1.0258 H 1 noname 0.0253 39 H8 -2.3873 -2.6599 1.1902 H 1 noname 0.0253 40 H9 -4.1294 -2.6599 1.5555 H 1 noname 0.0253 41 H10 -3.0075 -6.0220 2.1625 H 1 noname 0.0572 42 H11 -3.6941 -6.5863 0.4968 H 1 noname 0.0572 43 H12 -3.9952 -2.8000 -5.1436 H 1 noname 0.0630 44 H13 -1.2085 -7.3212 1.9762 H 1 noname 0.0307 45 H14 -2.4029 -8.3492 0.9365 H 1 noname 0.0307 46 H15 -0.2910 -6.4315 -0.0326 H 1 noname 0.0496 47 H16 -2.3438 -9.0119 -1.7743 H 1 noname 0.0459 48 H17 -2.0202 -7.8733 -3.2451 H 1 noname 0.0459 49 H18 -1.5373 -7.3969 -4.6288 H 1 noname 0.0643 50 H19 -4.0782 -2.6885 -7.6295 H 1 noname 0.0623 51 H20 0.9763 -8.3647 0.5222 H 1 noname 0.0583 52 H21 -0.4781 -9.4975 0.1153 H 1 noname 0.0583 53 H22 -0.5211 -10.0766 -2.5109 H 1 noname 0.0580 54 H23 0.1033 -8.5452 -3.4216 H 1 noname 0.0580 55 H24 -1.8306 -6.9834 -8.8164 H 1 noname 0.1522 56 H25 -3.1066 -4.5534 -9.0195 H 1 noname 0.0642 57 H26 -0.9645 -8.5427 -6.9907 H 1 noname 0.0789 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 7 1 7 4 8 1 8 6 9 2 9 6 10 1 10 9 11 1 11 10 12 1 12 10 13 2 13 11 14 2 14 11 15 1 15 12 16 1 16 13 17 1 17 13 14 1 18 15 18 2 19 15 19 1 20 16 20 1 21 21 17 1 22 17 22 1 23 18 23 1 24 18 24 1 25 19 25 2 26 20 21 1 27 21 26 1 28 22 27 1 29 23 28 1 30 23 29 2 31 24 30 2 32 25 29 1 33 26 31 1 34 27 31 1 35 28 30 1 36 5 32 1 37 5 33 1 38 5 34 1 39 7 35 1 40 7 36 1 41 7 37 1 42 8 38 1 43 8 39 1 44 8 40 1 45 16 41 1 46 16 42 1 47 19 43 1 48 20 44 1 49 20 45 1 50 21 46 1 51 22 47 1 52 22 48 1 53 24 49 1 54 25 50 1 55 26 51 1 56 26 52 1 57 27 53 1 58 27 54 1 59 28 55 1 60 29 56 1 61 30 57 1 @SUBSTRUCTURE 1 noname 1