@MOLECULE 172208 46 49 1 SMALL USER_CHARGES @ATOM 1 N1 3.2448 -0.6485 5.5989 N.2 1 noname -0.2633 2 C1 4.0093 -1.8007 5.5512 C.2 1 noname 0.0172 3 C2 2.6309 -0.0914 4.5015 C.2 1 noname 0.0129 4 N2 4.5890 -2.2520 6.6719 N.3 1 noname -0.1209 5 C3 4.1907 -2.5121 4.3402 C.2 1 noname -0.0315 6 C4 2.8149 -0.7285 3.2453 C.2 1 noname -0.0258 7 C5 3.5620 -1.9488 3.1890 C.2 1 noname -0.0244 8 C6 2.3688 -0.1869 2.1653 C.1 1 noname -0.0286 9 C7 1.8435 0.2559 1.1865 C.1 1 noname -0.0191 10 C8 1.1346 0.6476 0.1669 C.2 1 noname 0.0151 11 C9 -0.2317 0.2112 -0.1366 C.2 1 noname -0.0044 12 C10 1.8324 1.5704 -0.6546 C.2 1 noname 0.0220 13 C11 -1.0224 -0.7421 0.6749 C.2 1 noname -0.0153 14 C12 -0.8407 0.7736 -1.3236 C.2 1 noname -0.0199 15 N3 1.1668 2.0388 -1.7532 N.2 1 noname -0.2580 16 C13 3.1929 1.9983 -0.3423 C.3 1 noname 0.0440 17 C14 -2.3668 -1.1577 0.3748 C.2 1 noname 0.0099 18 C15 -0.4644 -1.2923 1.8767 C.2 1 noname -0.0285 19 C16 -0.1096 1.6872 -2.1120 C.2 1 noname -0.0089 20 C17 3.2171 3.5148 -0.1411 C.3 1 noname -0.0597 21 N4 -2.9970 -2.0488 1.2120 N.2 1 noname -0.2553 22 C18 -1.0937 -2.1827 2.7464 C.2 1 noname -0.0267 23 C19 -2.3904 -2.5761 2.3352 C.2 1 noname 0.0031 24 C20 -3.1222 -3.5743 3.1503 C.3 1 noname 0.0462 25 C21 -3.5563 -4.7904 2.3148 C.3 1 noname -0.0442 26 C22 -2.4423 -4.9466 3.3468 C.3 1 noname -0.0442 27 H1 2.0291 0.8095 4.6214 H 1 noname 0.0853 28 H2 5.5843 -2.4220 6.6924 H 1 noname 0.1257 29 H3 4.0305 -2.4220 7.4961 H 1 noname 0.1257 30 H4 4.7748 -3.4313 4.2972 H 1 noname 0.0656 31 H5 3.6556 -2.4679 2.2350 H 1 noname 0.0637 32 H6 -1.8540 0.5080 -1.6250 H 1 noname 0.0645 33 H7 3.4410 1.5354 0.6128 H 1 noname 0.0329 34 H8 3.7882 1.7741 -1.2275 H 1 noname 0.0329 35 H9 -2.9133 -0.7941 -0.4954 H 1 noname 0.0845 36 H10 0.5475 -1.0024 2.1597 H 1 noname 0.0630 37 H11 -0.5375 2.1284 -3.0122 H 1 noname 0.0839 38 H12 3.2207 3.7397 0.9254 H 1 noname 0.0234 39 H13 4.1138 3.9283 -0.6027 H 1 noname 0.0234 40 H14 2.3340 3.9567 -0.6027 H 1 noname 0.0234 41 H15 -0.6174 -2.5373 3.6605 H 1 noname 0.0642 42 H16 -3.5725 -2.8417 3.8201 H 1 noname 0.0368 43 H17 -4.5150 -5.2315 2.5874 H 1 noname 0.0273 44 H18 -3.2351 -4.7856 1.2732 H 1 noname 0.0273 45 H19 -1.4344 -5.0370 2.9416 H 1 noname 0.0273 46 H20 -2.7144 -5.4830 4.2558 H 1 noname 0.0273 @BOND 1 1 2 2 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 2 6 5 7 2 7 6 8 1 8 6 7 1 9 8 9 3 10 9 10 1 11 10 11 2 12 10 12 1 13 11 13 1 14 11 14 1 15 12 15 2 16 12 16 1 17 13 17 2 18 13 18 1 19 14 19 2 20 15 19 1 21 16 20 1 22 17 21 1 23 18 22 2 24 21 23 2 25 22 23 1 26 23 24 1 27 24 25 1 28 24 26 1 29 25 26 1 30 3 27 1 31 4 28 1 32 4 29 1 33 5 30 1 34 7 31 1 35 14 32 1 36 16 33 1 37 16 34 1 38 17 35 1 39 18 36 1 40 19 37 1 41 20 38 1 42 20 39 1 43 20 40 1 44 22 41 1 45 24 42 1 46 25 43 1 47 25 44 1 48 26 45 1 49 26 46 1 @SUBSTRUCTURE 1 noname 1