@MOLECULE 127384 55 60 1 SMALL USER_CHARGES @ATOM 1 O1 -0.2468 -1.7363 -0.4779 O.2 1 noname -0.2509 2 C1 -0.4059 -0.8914 -1.3853 C.2 1 noname 0.1314 3 N1 0.3673 -0.8037 -2.5057 N.3 1 noname -0.0966 4 N2 -1.3656 0.0569 -1.3889 N.3 1 noname -0.1028 5 C2 -0.1133 0.2319 -3.2301 C.2 1 noname 0.0661 6 C3 1.4574 -1.6627 -2.9177 C.3 1 noname 0.0238 7 C4 -1.1712 0.7800 -2.4977 C.2 1 noname 0.0538 8 C5 -2.3712 0.2475 -0.4192 C.3 1 noname 0.0008 9 C6 0.2455 0.7677 -4.4910 C.2 1 noname 0.0544 10 C7 2.8809 -1.0429 -2.6572 C.3 1 noname -0.0341 11 C8 1.3042 -3.1860 -2.5771 C.3 1 noname -0.0341 12 C9 -1.8479 1.9405 -2.9210 C.2 1 noname 0.0381 13 N3 1.1578 0.2207 -5.3386 N.2 1 noname -0.2159 14 C10 -0.4479 1.9510 -4.8992 C.2 1 noname 0.0284 15 C11 3.9904 -2.0020 -2.1202 C.3 1 noname -0.0255 16 C12 2.0013 -3.5628 -1.2382 C.3 1 noname -0.0255 17 N4 -1.4304 2.4864 -4.1052 N.2 1 noname -0.2296 18 C13 1.4318 0.7684 -6.5662 C.2 1 noname 0.0261 19 C14 -0.1551 2.5453 -6.1388 C.2 1 noname 0.0051 20 C15 3.4979 -3.1235 -1.1452 C.3 1 noname 0.0542 21 C16 2.3712 0.1277 -7.3992 C.2 1 noname -0.0027 22 C17 0.7923 1.9573 -6.9818 C.2 1 noname -0.0011 23 O2 4.3241 -4.2722 -1.2992 O.3 1 noname -0.3930 24 C18 3.4534 -0.6155 -6.8103 C.2 1 noname 0.0165 25 C19 2.2620 0.2024 -8.8378 C.2 1 noname -0.0083 26 N5 4.3436 -1.2186 -7.6696 N.2 1 noname -0.2409 27 C20 3.2014 -0.4237 -9.6995 C.2 1 noname 0.0072 28 C21 4.2426 -1.1387 -9.0510 C.2 1 noname 0.0346 29 C22 2.8403 -0.7502 -11.0014 C.2 1 noname -0.0389 30 C23 5.1808 -1.8067 -9.8294 C.2 1 noname -0.0151 31 C24 3.4985 -1.7767 -11.6686 C.2 1 noname -0.0590 32 C25 4.7968 -2.1516 -11.1666 C.2 1 noname -0.0514 33 H1 1.2667 -1.6156 -3.9899 H 1 noname 0.0476 34 H2 -1.9359 0.1650 0.5767 H 1 noname 0.0404 35 H3 -2.8118 1.2369 -0.5423 H 1 noname 0.0404 36 H4 -3.1433 -0.5119 -0.5423 H 1 noname 0.0404 37 H5 3.2373 -0.7214 -3.6358 H 1 noname 0.0284 38 H6 2.7341 -0.3109 -1.8631 H 1 noname 0.0284 39 H7 0.2394 -3.3597 -2.4216 H 1 noname 0.0284 40 H8 1.8368 -3.7297 -3.3574 H 1 noname 0.0284 41 H9 -2.6606 2.3968 -2.3559 H 1 noname 0.0857 42 H10 4.3713 -2.5248 -2.9975 H 1 noname 0.0293 43 H11 4.6560 -1.3730 -1.5289 H 1 noname 0.0293 44 H12 1.4780 -2.9995 -0.4656 H 1 noname 0.0293 45 H13 2.0092 -4.6523 -1.2073 H 1 noname 0.0293 46 H14 -0.6618 3.4603 -6.4458 H 1 noname 0.0646 47 H15 3.6449 -2.7382 -0.1362 H 1 noname 0.0600 48 H16 1.0272 2.4159 -7.9423 H 1 noname 0.0646 49 H17 4.5670 -4.6099 -0.4341 H 1 noname 0.2104 50 H18 3.5960 -0.7196 -5.7347 H 1 noname 0.0846 51 H19 1.4379 0.7532 -9.2912 H 1 noname 0.0637 52 H20 2.0409 -0.2012 -11.4993 H 1 noname 0.0629 53 H21 6.1602 -2.0460 -9.4153 H 1 noname 0.0645 54 H22 3.0282 -2.2555 -12.5274 H 1 noname 0.0622 55 H23 5.4926 -2.6992 -11.8022 H 1 noname 0.0623 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 6 3 1 6 4 7 1 7 4 8 1 8 5 9 1 9 5 7 2 10 6 10 1 11 6 11 1 12 7 12 1 13 9 13 2 14 9 14 1 15 10 15 1 16 11 16 1 17 12 17 2 18 13 18 1 19 14 19 2 20 14 17 1 21 20 15 1 22 16 20 1 23 18 21 1 24 18 22 2 25 19 22 1 26 20 23 1 27 21 24 1 28 21 25 2 29 24 26 2 30 25 27 1 31 26 28 1 32 27 29 2 33 27 28 1 34 28 30 2 35 29 31 1 36 30 32 1 37 31 32 2 38 6 33 1 39 8 34 1 40 8 35 1 41 8 36 1 42 10 37 1 43 10 38 1 44 11 39 1 45 11 40 1 46 12 41 1 47 15 42 1 48 15 43 1 49 16 44 1 50 16 45 1 51 19 46 1 52 20 47 1 53 22 48 1 54 23 49 1 55 24 50 1 56 25 51 1 57 29 52 1 58 30 53 1 59 31 54 1 60 32 55 1 @SUBSTRUCTURE 1 noname 1