@MOLECULE 118984396 55 57 1 SMALL USER_CHARGES @ATOM 1 O1 3.0226 -1.2223 2.7330 O.3 1 noname -0.2040 2 O2 2.4178 -3.0310 1.5543 O.2 1 noname -0.2502 3 N1 7.6854 -0.0397 2.4365 N.3 1 noname -0.3037 4 C1 0.2505 -1.9393 0.1916 C.3 1 noname -0.0219 5 C2 -1.3202 -1.4202 1.6165 C.3 1 noname -0.0397 6 C3 1.0604 -1.0440 1.2322 C.3 1 noname 0.0843 7 C4 -1.1030 -1.2359 0.1014 C.3 1 noname -0.0462 8 C5 -0.1055 -0.7320 2.2447 C.3 1 noname -0.0309 9 C6 -0.2248 -3.3455 0.7138 C.3 1 noname -0.0488 10 C7 -1.2011 -2.9499 1.8463 C.3 1 noname -0.0501 11 C8 1.6462 0.1812 0.5401 C.2 1 noname -0.0479 12 C9 2.1895 -1.8271 1.8536 C.2 1 noname 0.1456 13 C10 2.5139 -0.0015 -0.5752 C.2 1 noname -0.0527 14 C11 1.3669 1.5288 0.9309 C.2 1 noname -0.0527 15 C12 3.0237 1.1018 -1.2723 C.2 1 noname -0.0594 16 C13 1.8255 2.6247 0.2070 C.2 1 noname -0.0594 17 C14 4.3216 -1.7421 2.9819 C.3 1 noname 0.0576 18 C15 2.6730 2.4102 -0.8846 C.2 1 noname -0.0613 19 C16 5.2186 -0.5753 2.6523 C.3 1 noname -0.0161 20 C17 6.6558 -1.0942 2.6290 C.3 1 noname 0.0004 21 C18 9.0307 -0.6413 2.6674 C.3 1 noname -0.0046 22 C19 7.5970 0.4689 1.0336 C.3 1 noname -0.0046 23 C20 8.4160 1.7250 0.6723 C.3 1 noname -0.0524 24 C21 9.4190 -1.0070 4.1171 C.3 1 noname -0.0524 25 H1 0.7308 -2.0142 -0.7894 H 1 noname 0.0317 26 H2 -2.2437 -0.9757 1.9900 H 1 noname 0.0303 27 H3 -1.8351 -1.7667 -0.5162 H 1 noname 0.0272 28 H4 -1.0413 -0.1957 -0.2554 H 1 noname 0.0272 29 H5 -0.4006 0.3079 2.3182 H 1 noname 0.0284 30 H6 0.0651 -1.1599 3.2326 H 1 noname 0.0284 31 H7 -0.7732 -3.8598 -0.0755 H 1 noname 0.0270 32 H8 0.5915 -3.9874 1.0451 H 1 noname 0.0270 33 H9 -2.1691 -3.4199 1.6723 H 1 noname 0.0269 34 H10 -0.8208 -3.1447 2.8491 H 1 noname 0.0269 35 H11 2.7834 -0.9508 -0.8884 H 1 noname 0.0625 36 H12 0.8267 1.7762 1.7562 H 1 noname 0.0625 37 H13 3.6511 0.9677 -2.0623 H 1 noname 0.0622 38 H14 1.5533 3.5646 0.5078 H 1 noname 0.0622 39 H15 4.4184 -1.9873 4.0395 H 1 noname 0.0573 40 H16 4.5548 -2.6254 2.3873 H 1 noname 0.0573 41 H17 3.0379 3.2255 -1.3596 H 1 noname 0.0622 42 H18 4.9580 -0.1831 1.6692 H 1 noname 0.0303 43 H19 5.0937 0.2463 3.3575 H 1 noname 0.0303 44 H20 6.7574 -1.8480 1.8483 H 1 noname 0.0431 45 H21 6.8619 -1.5434 3.6006 H 1 noname 0.0431 46 H22 9.1527 -1.5150 2.0272 H 1 noname 0.0427 47 H23 9.7589 0.0968 2.3313 H 1 noname 0.0427 48 H24 6.5514 0.6288 0.7702 H 1 noname 0.0427 49 H25 7.9629 -0.3325 0.3917 H 1 noname 0.0427 50 H26 8.2532 1.9757 -0.3759 H 1 noname 0.0243 51 H27 8.0983 2.5584 1.2989 H 1 noname 0.0243 52 H28 9.4751 1.5284 0.8387 H 1 noname 0.0243 53 H29 10.4222 -1.4332 4.1281 H 1 noname 0.0243 54 H30 8.7103 -1.7358 4.5103 H 1 noname 0.0243 55 H31 9.3986 -0.1099 4.7360 H 1 noname 0.0243 @BOND 1 1 12 1 2 1 17 1 3 2 12 2 4 3 20 1 5 3 21 1 6 3 22 1 7 4 6 1 8 4 7 1 9 4 9 1 10 4 25 1 11 5 7 1 12 5 8 1 13 5 10 1 14 5 26 1 15 6 8 1 16 6 11 1 17 6 12 1 18 7 27 1 19 7 28 1 20 8 29 1 21 8 30 1 22 9 10 1 23 9 31 1 24 9 32 1 25 10 33 1 26 10 34 1 27 11 13 2 28 11 14 1 29 13 15 1 30 13 35 1 31 14 16 2 32 14 36 1 33 15 18 2 34 15 37 1 35 16 18 1 36 16 38 1 37 17 19 1 38 17 39 1 39 17 40 1 40 18 41 1 41 19 20 1 42 19 42 1 43 19 43 1 44 20 44 1 45 20 45 1 46 21 24 1 47 21 46 1 48 21 47 1 49 22 23 1 50 22 48 1 51 22 49 1 52 23 50 1 53 23 51 1 54 23 52 1 55 24 53 1 56 24 54 1 57 24 55 1 @SUBSTRUCTURE 1 noname 1