@MOLECULE DB07333 58 62 1 SMALL USER_CHARGES @ATOM 1 S1 7.2060 0.9136 3.5291 S 1 noname -0.1209 2 O1 8.2413 1.7785 2.6614 O.2 1 noname -0.1987 3 O2 6.7052 1.7737 4.7898 O.2 1 noname -0.1987 4 N1 8.0331 -0.5249 4.1423 N.3 1 noname -0.0012 5 C1 5.8053 0.4586 2.5552 C.2 1 noname 0.0061 6 C2 8.5149 -1.3239 3.0060 C.3 1 noname 0.0163 7 C3 5.4488 1.1082 1.3378 C.2 1 noname 0.0280 8 C4 5.1164 -0.6834 3.0237 C.2 1 noname 0.0043 9 C5 9.1907 -2.6031 3.4981 C.3 1 noname -0.0274 10 C6 4.3406 0.5988 0.5905 C.2 1 noname 0.0230 11 C7 4.0258 -1.2077 2.3140 C.2 1 noname -0.0067 12 C8 9.7076 -3.4314 2.3199 C.3 1 noname -0.0489 13 C9 8.4347 -3.8576 3.0526 C.3 1 noname -0.0489 14 N2 4.0452 1.2814 -0.5681 N.3 1 noname 0.0517 15 C10 3.6031 -0.5389 1.1310 C.2 1 noname 0.0303 16 C11 3.0646 0.9105 -1.4020 C.2 1 noname 0.1190 17 O3 2.4823 -1.1206 0.5576 O.3 1 noname -0.2701 18 O4 2.9665 -0.3477 -1.8913 O.3 1 noname -0.3499 19 N3 1.9485 1.6157 -1.6524 N.2 1 noname -0.1977 20 C12 1.2192 -0.5696 1.0165 C.3 1 noname 0.0424 21 C13 1.7026 -0.4831 -2.3536 C.2 1 noname 0.0601 22 C14 1.0770 0.7708 -2.2327 C.2 1 noname 0.0557 23 C15 1.1431 -1.7476 -2.7491 C.2 1 noname -0.0202 24 C16 1.6240 -2.9857 -2.1888 C.2 1 noname -0.0109 25 C17 0.0846 -1.8185 -3.7125 C.2 1 noname -0.0239 26 C18 1.0924 -4.2778 -2.5839 C.2 1 noname -0.0286 27 C19 -0.4892 -3.0396 -4.1589 C.2 1 noname -0.0459 28 C20 1.5506 -5.5849 -2.0716 C.2 1 noname -0.0068 29 C21 0.0413 -4.2222 -3.5737 C.2 1 noname -0.0301 30 C22 1.0687 -6.8530 -2.5789 C.2 1 noname 0.0082 31 C23 2.5378 -5.6959 -1.0298 C.2 1 noname -0.0300 32 N4 1.5541 -8.0354 -2.0784 N.2 1 noname -0.2509 33 C24 3.0465 -6.9184 -0.5058 C.2 1 noname -0.0234 34 C25 2.5032 -8.0982 -1.0860 C.2 1 noname -0.0047 35 H1 8.2171 -0.8658 5.0751 H 1 noname 0.1442 36 H2 7.6244 -1.6216 2.4524 H 1 noname 0.0445 37 H3 9.2816 -0.7197 2.5209 H 1 noname 0.0445 38 H4 6.0103 1.9739 0.9866 H 1 noname 0.0657 39 H5 5.4316 -1.1679 3.9478 H 1 noname 0.0640 40 H6 9.5993 -2.2444 4.4429 H 1 noname 0.0316 41 H7 3.5226 -2.1065 2.6706 H 1 noname 0.0651 42 H8 9.5595 -2.9922 1.3334 H 1 noname 0.0270 43 H9 10.5922 -4.0360 2.5201 H 1 noname 0.0270 44 H10 8.5339 -4.7251 3.7051 H 1 noname 0.0270 45 H11 7.5012 -3.6814 2.5183 H 1 noname 0.0270 46 H12 4.5784 2.1012 -0.8208 H 1 noname 0.1379 47 H13 1.2008 -0.5616 2.1063 H 1 noname 0.0535 48 H14 1.1102 0.4489 0.6438 H 1 noname 0.0535 49 H15 0.3986 -1.1826 0.6438 H 1 noname 0.0535 50 H16 0.0688 1.0463 -2.5422 H 1 noname 0.0869 51 H17 2.4162 -2.9435 -1.4413 H 1 noname 0.0636 52 H18 -0.3064 -0.8904 -4.1295 H 1 noname 0.0629 53 H19 -1.2856 -3.0673 -4.9026 H 1 noname 0.0623 54 H20 -0.3931 -5.1630 -3.9116 H 1 noname 0.0629 55 H21 0.3154 -6.9197 -3.3638 H 1 noname 0.0845 56 H22 2.9340 -4.7754 -0.6010 H 1 noname 0.0630 57 H23 3.7981 -6.9490 0.2830 H 1 noname 0.0638 58 H24 2.8259 -9.0864 -0.7581 H 1 noname 0.0839 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 1 9 7 10 1 10 8 11 2 11 9 12 1 12 9 13 1 13 10 14 1 14 10 15 2 15 11 15 1 16 12 13 1 17 14 16 1 18 15 17 1 19 16 18 1 20 16 19 2 21 17 20 1 22 18 21 1 23 19 22 1 24 21 23 1 25 21 22 2 26 23 24 2 27 23 25 1 28 24 26 1 29 25 27 2 30 26 28 1 31 26 29 2 32 27 29 1 33 28 30 2 34 28 31 1 35 30 32 1 36 31 33 2 37 32 34 2 38 33 34 1 39 4 35 1 40 6 36 1 41 6 37 1 42 7 38 1 43 8 39 1 44 9 40 1 45 11 41 1 46 12 42 1 47 12 43 1 48 13 44 1 49 13 45 1 50 14 46 1 51 20 47 1 52 20 48 1 53 20 49 1 54 22 50 1 55 24 51 1 56 25 52 1 57 27 53 1 58 29 54 1 59 30 55 1 60 31 56 1 61 33 57 1 62 34 58 1 @SUBSTRUCTURE 1 noname 1