@MOLECULE 127489 53 58 1 SMALL USER_CHARGES @ATOM 1 O1 -0.2116 -1.6778 -0.4278 O.2 1 noname -0.2509 2 C1 -0.3795 -0.8489 -1.3483 C.2 1 noname 0.1314 3 N1 0.3777 -0.7858 -2.4813 N.3 1 noname -0.0966 4 N2 -1.3334 0.1038 -1.3558 N.3 1 noname -0.1028 5 C2 -0.1076 0.2388 -3.2178 C.2 1 noname 0.0660 6 C3 1.4563 -1.6597 -2.8952 C.3 1 noname 0.0238 7 C4 -1.1515 0.8058 -2.4803 C.2 1 noname 0.0538 8 C5 -2.3239 0.3176 -0.3754 C.3 1 noname 0.0008 9 C6 0.2358 0.7490 -4.4939 C.2 1 noname 0.0537 10 C7 2.8872 -1.0449 -2.6676 C.3 1 noname -0.0341 11 C8 1.2997 -3.1750 -2.5235 C.3 1 noname -0.0341 12 C9 -1.8272 1.9633 -2.9143 C.2 1 noname 0.0380 13 N3 1.1323 0.1806 -5.3461 N.2 1 noname -0.2187 14 C10 -0.4575 1.9294 -4.9123 C.2 1 noname 0.0263 15 C11 3.9993 -2.0002 -2.1287 C.3 1 noname -0.0255 16 C12 2.0139 -3.5320 -1.1890 C.3 1 noname -0.0255 17 N4 -1.4245 2.4855 -4.1136 N.2 1 noname -0.2300 18 C13 1.3973 0.6992 -6.5925 C.2 1 noname 0.0248 19 C14 -0.1781 2.4980 -6.1686 C.2 1 noname 0.0042 20 C15 3.5144 -3.1013 -1.1271 C.3 1 noname 0.0542 21 C16 2.3285 0.0321 -7.4313 C.2 1 noname -0.0200 22 C17 0.7532 1.8877 -7.0161 C.2 1 noname -0.0036 23 O2 4.3314 -4.2574 -1.2716 O.3 1 noname -0.3930 24 C18 3.4082 -0.7020 -6.8275 C.2 1 noname -0.0034 25 C19 2.1777 0.0961 -8.8683 C.2 1 noname -0.0217 26 C20 4.3020 -1.3404 -7.7064 C.2 1 noname 0.0052 27 C21 3.0945 -0.5481 -9.7380 C.2 1 noname -0.0265 28 C22 4.1462 -1.2620 -9.1064 C.2 1 noname -0.0499 29 C23 5.4238 -2.1122 -7.4685 C.2 1 noname 0.0268 30 N5 5.1534 -1.9711 -9.6386 N.3 1 noname -0.0150 31 N6 5.8779 -2.4526 -8.6808 N.2 1 noname -0.2950 32 H1 1.2496 -1.6314 -3.9650 H 1 noname 0.0476 33 H2 -1.8807 0.2220 0.6158 H 1 noname 0.0404 34 H3 -2.7406 1.3181 -0.4921 H 1 noname 0.0404 35 H4 -3.1162 -0.4218 -0.4921 H 1 noname 0.0404 36 H5 3.2307 -0.7445 -3.6575 H 1 noname 0.0284 37 H6 2.7567 -0.2968 -1.8858 H 1 noname 0.0284 38 H7 0.2364 -3.3394 -2.3490 H 1 noname 0.0284 39 H8 1.8175 -3.7363 -3.3012 H 1 noname 0.0284 40 H9 -2.6284 2.4353 -2.3456 H 1 noname 0.0857 41 H10 4.3654 -2.5408 -3.0015 H 1 noname 0.0293 42 H11 4.6762 -1.3645 -1.5579 H 1 noname 0.0293 43 H12 1.5059 -2.9510 -0.4192 H 1 noname 0.0293 44 H13 2.0148 -4.6208 -1.1382 H 1 noname 0.0293 45 H14 -0.6828 3.4108 -6.4852 H 1 noname 0.0646 46 H15 3.6786 -2.6992 -0.1274 H 1 noname 0.0600 47 H16 0.9727 2.3298 -7.9879 H 1 noname 0.0646 48 H17 4.5682 -4.5924 -0.4036 H 1 noname 0.2104 49 H18 3.5436 -0.7717 -5.7482 H 1 noname 0.0637 50 H19 1.3472 0.6472 -9.3096 H 1 noname 0.0630 51 H20 2.9970 -0.4978 -10.8224 H 1 noname 0.0643 52 H21 5.8638 -2.3966 -6.5127 H 1 noname 0.0863 53 H22 5.3396 -2.1211 -10.6198 H 1 noname 0.1754 @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 2 28 21 25 1 29 24 26 1 30 25 27 2 31 26 28 2 32 26 29 1 33 27 28 1 34 28 30 1 35 29 31 2 36 30 31 1 37 6 32 1 38 8 33 1 39 8 34 1 40 8 35 1 41 10 36 1 42 10 37 1 43 11 38 1 44 11 39 1 45 12 40 1 46 15 41 1 47 15 42 1 48 16 43 1 49 16 44 1 50 19 45 1 51 20 46 1 52 22 47 1 53 23 48 1 54 24 49 1 55 25 50 1 56 27 51 1 57 29 52 1 58 30 53 1 @SUBSTRUCTURE 1 noname 1