@MOLECULE 125473 62 65 1 SMALL USER_CHARGES @ATOM 1 S1 -6.8080 -3.3458 -0.4332 S 1 noname -0.0394 2 O1 -6.3593 -1.8379 -0.6639 O.2 1 noname -0.1906 3 O2 -5.6441 -4.3226 -0.9014 O.2 1 noname -0.1906 4 N1 -7.1239 -3.5926 1.1983 N.3 1 noname 0.0990 5 C1 -8.2950 -3.6824 -1.3899 C.3 1 noname 0.0605 6 C2 -8.1995 -4.3808 1.3307 C.2 1 noname 0.0356 7 C3 -8.1001 -5.7992 1.3965 C.2 1 noname 0.0400 8 C4 -9.5276 -3.8547 1.4158 C.2 1 noname -0.0137 9 O3 -6.8836 -6.3798 1.3222 O.3 1 noname -0.2444 10 N2 -9.2171 -6.5924 1.5342 N.2 1 noname -0.2277 11 C5 -10.6897 -4.6771 1.5569 C.2 1 noname -0.0087 12 C6 -6.3424 -6.5135 2.6282 C.3 1 noname 0.0441 13 C7 -10.4899 -6.0804 1.6161 C.2 1 noname -0.0084 14 N3 -11.8826 -4.0297 1.6073 N.3 1 noname 0.0139 15 C8 -13.2398 -4.1418 1.7528 C.2 1 noname 0.0633 16 N4 -13.6249 -2.8213 1.6986 N.2 1 noname -0.2456 17 C9 -14.2300 -5.1961 1.9664 C.2 1 noname 0.0131 18 C10 -14.8993 -2.3831 1.8504 C.2 1 noname 0.0174 19 C11 -14.1466 -6.6549 1.9727 C.2 1 noname 0.0827 20 C12 -15.5396 -4.6988 2.1953 C.2 1 noname 0.0031 21 C13 -15.8988 -3.3397 2.0964 C.2 1 noname -0.0294 22 N5 -15.2694 -7.4691 2.0931 N.2 1 noname -0.2172 23 N6 -12.9571 -7.3015 1.8893 N.2 1 noname -0.2386 24 C14 -17.3151 -2.9485 2.0852 C.3 1 noname 0.0251 25 C15 -15.1883 -8.8309 2.1560 C.2 1 noname 0.0964 26 C16 -12.8272 -8.6605 1.9472 C.2 1 noname 0.0686 27 N7 -17.8978 -3.0349 0.7276 N.3 1 noname -0.2944 28 N8 -13.9542 -9.4080 2.0868 N.2 1 noname -0.2274 29 N9 -16.2918 -9.5805 2.2824 N.3 1 noname -0.0771 30 C17 -11.5139 -9.2926 1.8616 C.3 1 noname 0.0696 31 C18 -19.2096 -2.3080 0.6763 C.3 1 noname 0.0222 32 C19 -17.8124 -4.3825 0.0748 C.3 1 noname 0.0222 33 C20 -20.3185 -3.0011 -0.2229 C.3 1 noname 0.0595 34 C21 -19.1261 -5.2201 0.2327 C.3 1 noname 0.0595 35 O4 -20.2937 -4.4698 -0.2426 O.3 1 noname -0.3786 36 H1 -6.6893 -3.2830 2.0558 H 1 noname 0.1504 37 H2 -9.1279 -3.8709 -0.7125 H 1 noname 0.0440 38 H3 -8.5253 -2.8220 -2.0183 H 1 noname 0.0440 39 H4 -8.1323 -4.5580 -2.0183 H 1 noname 0.0440 40 H5 -9.6607 -2.7737 1.3708 H 1 noname 0.0658 41 H6 -6.2409 -7.5708 2.8730 H 1 noname 0.0535 42 H7 -5.3632 -6.0361 2.6664 H 1 noname 0.0535 43 H8 -7.0075 -6.0361 3.3478 H 1 noname 0.0535 44 H9 -11.3241 -6.7734 1.7258 H 1 noname 0.0857 45 H10 -11.6707 -3.0499 1.4844 H 1 noname 0.1358 46 H11 -15.1096 -1.3160 1.7783 H 1 noname 0.0843 47 H12 -16.3220 -5.4081 2.4650 H 1 noname 0.0635 48 H13 -17.8384 -3.6869 2.6927 H 1 noname 0.0481 49 H14 -17.3410 -1.8954 2.3652 H 1 noname 0.0481 50 H15 -17.1992 -9.1394 2.3300 H 1 noname 0.1273 51 H16 -16.2163 -10.5865 2.3300 H 1 noname 0.1273 52 H17 -11.1328 -9.4761 2.8661 H 1 noname 0.0312 53 H18 -11.6002 -10.2388 1.3273 H 1 noname 0.0312 54 H19 -10.8283 -8.6349 1.3273 H 1 noname 0.0312 55 H20 -19.5767 -2.3336 1.7023 H 1 noname 0.0454 56 H21 -18.9751 -1.3535 0.2050 H 1 noname 0.0454 57 H22 -17.6941 -4.1782 -0.9894 H 1 noname 0.0454 58 H23 -17.0313 -4.9148 0.6177 H 1 noname 0.0454 59 H24 -21.2842 -2.7617 0.2223 H 1 noname 0.0579 60 H25 -20.1103 -2.7221 -1.2558 H 1 noname 0.0579 61 H26 -19.0494 -6.0809 -0.4316 H 1 noname 0.0579 62 H27 -19.2958 -5.3681 1.2992 H 1 noname 0.0579 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 6 7 2 7 6 8 1 8 7 9 1 9 7 10 1 10 8 11 2 11 9 12 1 12 10 13 2 13 11 14 1 14 11 13 1 15 14 15 1 16 15 16 2 17 15 17 1 18 16 18 1 19 17 19 1 20 17 20 2 21 18 21 2 22 19 22 2 23 19 23 1 24 20 21 1 25 21 24 1 26 22 25 1 27 23 26 2 28 24 27 1 29 25 28 2 30 25 29 1 31 26 30 1 32 26 28 1 33 27 31 1 34 27 32 1 35 31 33 1 36 32 34 1 37 33 35 1 38 34 35 1 39 4 36 1 40 5 37 1 41 5 38 1 42 5 39 1 43 8 40 1 44 12 41 1 45 12 42 1 46 12 43 1 47 13 44 1 48 14 45 1 49 18 46 1 50 20 47 1 51 24 48 1 52 24 49 1 53 29 50 1 54 29 51 1 55 30 52 1 56 30 53 1 57 30 54 1 58 31 55 1 59 31 56 1 60 32 57 1 61 32 58 1 62 33 59 1 63 33 60 1 64 34 61 1 65 34 62 1 @SUBSTRUCTURE 1 noname 1