@MOLECULE 251599 62 67 1 SMALL USER_CHARGES @ATOM 1 S1 -5.0223 -1.8918 -2.7055 S 1 noname 0.0495 2 O1 -3.8304 -1.1748 -3.4662 O.2 1 noname -0.1896 3 O2 -6.2852 -0.9264 -2.6701 O.2 1 noname -0.1896 4 C1 -4.5742 -2.3811 -0.9851 C.3 1 noname 0.1277 5 C2 -5.4672 -3.3769 -3.6201 C.3 1 noname 0.0469 6 C3 -3.1118 -2.5399 -0.5708 C.2 1 noname 0.0571 7 C4 -5.2005 -1.3251 0.0157 C.3 1 noname -0.0016 8 C5 -5.2877 -3.7815 -0.9757 C.3 1 noname -0.0016 9 N1 -2.6905 -3.6302 0.1600 N.2 1 noname -0.2339 10 C6 -2.1548 -1.5717 -0.9382 C.2 1 noname 0.0534 11 C7 -6.6332 -1.6684 0.5152 C.3 1 noname 0.0488 12 C8 -6.0004 -4.1317 0.3560 C.3 1 noname 0.0488 13 C9 -1.3975 -3.9195 0.4406 C.2 1 noname 0.0574 14 O3 -2.6436 -0.4043 -1.4538 O.3 1 noname -0.2553 15 C10 -0.7801 -1.9179 -0.7755 C.2 1 noname 0.0731 16 O4 -6.8313 -3.0608 0.9137 O.3 1 noname -0.3811 17 N2 -0.5026 -3.0643 -0.0889 N.2 1 noname -0.2191 18 C11 -0.9655 -5.0462 1.2104 C.2 1 noname -0.0001 19 C12 -1.8789 0.7858 -1.3390 C.3 1 noname 0.0552 20 N3 0.3010 -1.2313 -1.3482 N.3 1 noname -0.0781 21 C13 0.4280 -5.3444 1.4013 C.2 1 noname -0.0066 22 C14 -1.9227 -5.9309 1.8079 C.2 1 noname -0.0156 23 C15 -0.8644 0.8834 -2.4649 C.3 1 noname -0.0107 24 C16 0.1998 -0.2342 -2.4216 C.3 1 noname 0.0416 25 C17 1.6924 -1.6553 -1.1699 C.3 1 noname 0.0285 26 C18 0.8281 -6.4653 2.1430 C.2 1 noname -0.0793 27 C19 1.6086 -4.7327 0.9767 C.2 1 noname -0.0304 28 C20 -1.5073 -7.0657 2.5560 C.2 1 noname -0.0383 29 C21 0.3729 -1.0119 -3.7672 C.3 1 noname 0.0628 30 C22 2.1376 -2.3791 -2.4924 C.3 1 noname 0.0599 31 N4 2.1665 -6.5264 2.1719 N.3 1 noname -0.0764 32 C23 -0.1223 -7.3381 2.7280 C.2 1 noname -0.0289 33 C24 2.6665 -5.4884 1.4724 C.2 1 noname -0.1103 34 O5 1.2015 -2.2164 -3.6185 O.3 1 noname -0.3783 35 H1 -5.7069 -4.1768 -2.9196 H 1 noname 0.0426 36 H2 -6.3346 -3.1711 -4.2473 H 1 noname 0.0426 37 H3 -4.6296 -3.6820 -4.2473 H 1 noname 0.0426 38 H4 -4.5730 -1.3473 0.9067 H 1 noname 0.0313 39 H5 -5.3083 -0.4009 -0.5520 H 1 noname 0.0313 40 H6 -6.0806 -3.7188 -1.7210 H 1 noname 0.0313 41 H7 -4.4954 -4.5222 -1.0839 H 1 noname 0.0313 42 H8 -6.7917 -1.1000 1.4316 H 1 noname 0.0567 43 H9 -7.3035 -1.5322 -0.3334 H 1 noname 0.0567 44 H10 -6.7037 -4.9340 0.1330 H 1 noname 0.0567 45 H11 -5.2176 -4.2841 1.0991 H 1 noname 0.0567 46 H12 -2.5930 1.5996 -1.4650 H 1 noname 0.0572 47 H13 -1.3277 0.6843 -0.4042 H 1 noname 0.0572 48 H14 -2.9889 -5.7367 1.6908 H 1 noname 0.0630 49 H15 -1.4295 0.7321 -3.3846 H 1 noname 0.0307 50 H16 -0.3312 1.8198 -2.3006 H 1 noname 0.0307 51 H17 1.0008 0.4323 -2.1019 H 1 noname 0.0496 52 H18 2.2753 -0.7401 -1.0668 H 1 noname 0.0459 53 H19 1.6828 -2.3890 -0.3638 H 1 noname 0.0459 54 H20 1.6895 -3.8309 0.3697 H 1 noname 0.0643 55 H21 -2.2516 -7.7278 2.9984 H 1 noname 0.0623 56 H22 -0.6111 -1.3812 -4.0562 H 1 noname 0.0583 57 H23 0.9332 -0.3667 -4.4439 H 1 noname 0.0583 58 H24 3.0539 -1.8933 -2.8278 H 1 noname 0.0580 59 H25 2.1321 -3.4495 -2.2865 H 1 noname 0.0580 60 H26 2.7084 -7.2369 2.6427 H 1 noname 0.1522 61 H27 0.2066 -8.2050 3.3009 H 1 noname 0.0642 62 H28 3.7303 -5.2957 1.3332 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 7 11 1 11 8 12 1 12 9 13 1 13 10 14 1 14 10 15 2 15 11 16 1 16 12 16 1 17 13 17 2 18 13 18 1 19 14 19 1 20 15 20 1 21 15 17 1 22 18 21 2 23 18 22 1 24 19 23 1 25 24 20 1 26 20 25 1 27 21 26 1 28 21 27 1 29 22 28 2 30 23 24 1 31 24 29 1 32 25 30 1 33 26 31 1 34 26 32 2 35 27 33 2 36 28 32 1 37 29 34 1 38 30 34 1 39 31 33 1 40 5 35 1 41 5 36 1 42 5 37 1 43 7 38 1 44 7 39 1 45 8 40 1 46 8 41 1 47 11 42 1 48 11 43 1 49 12 44 1 50 12 45 1 51 19 46 1 52 19 47 1 53 22 48 1 54 23 49 1 55 23 50 1 56 24 51 1 57 25 52 1 58 25 53 1 59 27 54 1 60 28 55 1 61 29 56 1 62 29 57 1 63 30 58 1 64 30 59 1 65 31 60 1 66 32 61 1 67 33 62 1 @SUBSTRUCTURE 1 noname 1