@MOLECULE 71587910 46 48 1 SMALL USER_CHARGES @ATOM 1 S1 3.6216 1.3670 -0.3386 S.2 1 noname 0.1665 2 O1 8.8021 1.0326 -1.3095 O.3 1 noname -0.2729 3 O2 3.6607 2.9515 -0.0816 O.2 1 noname -0.2884 4 O3 10.1974 2.9361 -5.5091 O.3 1 noname -0.3844 5 N1 0.9012 1.6431 -0.0829 N.3 1 noname -0.0068 6 N2 1.5846 -0.4615 -0.4123 N.2 1 noname -0.1998 7 N3 6.4608 1.6401 2.0661 N.2 1 noname -0.2632 8 C1 4.5438 0.5479 1.0371 C.3 1 noname 0.0567 9 C2 5.9216 0.9969 0.9653 C.2 1 noname 0.0075 10 C3 6.6855 0.7573 -0.2112 C.2 1 noname 0.0113 11 C4 8.0336 1.2199 -0.2155 C.2 1 noname 0.0120 12 C5 1.9530 0.8256 -0.2648 C.2 1 noname -0.0038 13 C6 -0.1777 0.8540 -0.0809 C.2 1 noname -0.0431 14 C7 0.2529 -0.4770 -0.2898 C.2 1 noname 0.0157 15 C8 8.6654 2.1459 -2.1803 C.3 1 noname 0.0556 16 C9 9.5363 1.9336 -3.4201 C.3 1 noname -0.0055 17 C10 6.1131 0.0677 -1.3638 C.3 1 noname 0.0203 18 C11 8.5794 1.8814 0.9305 C.2 1 noname 0.0011 19 C12 9.3891 3.1332 -4.3583 C.3 1 noname 0.0485 20 C13 -1.5407 1.1727 0.1798 C.2 1 noname -0.0326 21 C14 7.7669 2.0903 2.0911 C.2 1 noname -0.0042 22 C15 -0.6518 -1.5758 -0.2531 C.2 1 noname -0.0100 23 C16 -2.4545 0.0750 0.2480 C.2 1 noname -0.0475 24 C17 -2.0190 -1.2719 0.0352 C.2 1 noname -0.0439 25 C18 10.0607 4.0495 -6.3798 C.3 1 noname 0.0356 26 H1 4.1132 0.8480 1.9925 H 1 noname 0.0417 27 H2 4.4740 -0.5250 0.8580 H 1 noname 0.0417 28 H3 7.6226 2.2457 -2.4815 H 1 noname 0.0572 29 H4 8.9828 3.0520 -1.6641 H 1 noname 0.0572 30 H5 9.2189 1.0275 -3.9363 H 1 noname 0.0314 31 H6 10.5791 1.8338 -3.1189 H 1 noname 0.0314 32 H7 6.1484 0.7233 -2.2339 H 1 noname 0.0281 33 H8 5.0776 -0.1981 -1.1508 H 1 noname 0.0281 34 H9 6.6859 -0.8371 -1.5672 H 1 noname 0.0281 35 H10 9.5470 2.2040 0.9205 H 1 noname 0.0666 36 H11 8.3463 3.2330 -4.6596 H 1 noname 0.0567 37 H12 9.7065 4.0392 -3.8422 H 1 noname 0.0567 38 H13 -1.8498 2.1358 0.3114 H 1 noname 0.0643 39 H14 8.1428 2.5594 2.9151 H 1 noname 0.0840 40 H15 -0.3403 -2.5319 -0.4240 H 1 noname 0.0645 41 H16 -3.4374 0.2555 0.4525 H 1 noname 0.0623 42 H17 -2.6983 -2.0308 0.0904 H 1 noname 0.0623 43 H18 10.6812 3.8982 -7.2631 H 1 noname 0.0529 44 H19 9.0180 4.1493 -6.6810 H 1 noname 0.0529 45 H20 10.3781 4.9555 -5.8636 H 1 noname 0.0529 46 H21 0.9212 2.6069 0.0247 H 1 noname 0.1544 @BOND 1 1 3 2 2 1 8 1 3 1 12 1 4 2 11 1 5 2 15 1 6 4 19 1 7 4 25 1 8 5 12 1 9 5 13 1 10 5 46 1 11 6 12 2 12 6 14 1 13 7 9 2 14 7 21 1 15 8 9 1 16 8 26 1 17 8 27 1 18 9 10 1 19 10 11 2 20 10 17 1 21 11 18 1 22 13 14 1 23 13 20 2 24 14 22 2 25 15 16 1 26 15 28 1 27 15 29 1 28 16 19 1 29 16 30 1 30 16 31 1 31 17 32 1 32 17 33 1 33 17 34 1 34 18 21 2 35 18 35 1 36 19 36 1 37 19 37 1 38 20 23 1 39 20 38 1 40 21 39 1 41 22 24 1 42 22 40 1 43 23 24 2 44 23 41 1 45 24 42 1 46 25 43 1 47 25 44 1 48 25 45 1 @SUBSTRUCTURE 1 noname 1