@MOLECULE 212844-53-6 52 54 1 SMALL USER_CHARGES @ATOM 1 C1 -1.6566 -2.7153 6.6582 C.3 1 noname -0.0612 2 C2 -0.1478 -3.0639 6.8351 C.3 1 noname -0.0289 3 C3 -0.0187 -4.2313 7.8557 C.3 1 noname -0.0612 4 C4 0.5505 -3.3678 5.4575 C.3 1 noname 0.0397 5 C5 2.0795 -3.6291 5.5865 C.3 1 noname 0.0592 6 O1 2.6851 -3.8858 4.3243 O.3 1 noname -0.3946 7 N1 0.3534 -2.2484 4.5828 N.3 1 noname -0.0658 8 C6 0.3449 -2.2512 3.2275 C.2 1 noname 0.0819 9 N2 0.1546 -1.0430 2.6299 N.2 1 noname -0.2607 10 C7 0.1837 -0.8554 1.2814 C.2 1 noname 0.0714 11 N3 -0.0697 0.3247 0.6536 N.3 1 noname 0.0155 12 C8 -0.6861 1.4471 1.1343 C.2 1 noname -0.0210 13 C9 -1.3729 2.2269 0.1771 C.2 1 noname -0.0534 14 C10 -2.0670 3.3910 0.5535 C.2 1 noname -0.0526 15 C11 -2.0869 3.7918 1.9000 C.2 1 noname -0.0484 16 C12 -1.4070 3.0320 2.8701 C.2 1 noname -0.0143 17 Cl1 -1.4425 3.5080 4.4948 Cl 1 noname -0.0837 18 C13 -0.6968 1.8771 2.4842 C.2 1 noname -0.0239 19 C14 0.4478 -1.9902 0.4952 C.2 1 noname -0.0126 20 N4 0.5718 -2.1323 -0.8309 N.2 1 noname -0.2260 21 C15 0.7752 -3.4475 -1.0340 C.2 1 noname -0.0322 22 N5 0.7669 -4.1451 0.1271 N.2 1 noname 0.0461 23 C16 0.8964 -5.5741 0.2835 C.3 1 noname -0.0259 24 C17 -0.2079 -6.3223 -0.5119 C.3 1 noname -0.0463 25 C18 2.3168 -6.0585 -0.1063 C.3 1 noname -0.0463 26 C19 0.5897 -3.2335 1.1019 C.2 1 noname 0.1234 27 N6 0.5363 -3.3594 2.4534 N.2 1 noname -0.2496 28 H1 -2.1220 -2.6078 7.6379 H 1 noname 0.0234 29 H2 -1.7512 -1.7801 6.1064 H 1 noname 0.0234 30 H3 -2.1518 -3.5144 6.1064 H 1 noname 0.0234 31 H4 0.3762 -2.2008 7.2456 H 1 noname 0.0314 32 H5 -0.0627 -3.8339 8.8697 H 1 noname 0.0234 33 H6 -0.8361 -4.9367 7.7062 H 1 noname 0.0234 34 H7 0.9330 -4.7411 7.7062 H 1 noname 0.0234 35 H8 0.0794 -4.2313 4.9879 H 1 noname 0.0496 36 H9 2.5477 -2.7078 5.9330 H 1 noname 0.0580 37 H10 2.2141 -4.5535 6.1483 H 1 noname 0.0580 38 H11 2.7506 -4.8338 4.1877 H 1 noname 0.2100 39 H12 0.1993 -1.3308 4.9758 H 1 noname 0.1316 40 H13 0.2443 0.3744 -0.3051 H 1 noname 0.1358 41 H14 -1.3672 1.9251 -0.8702 H 1 noname 0.0639 42 H15 -2.5896 3.9825 -0.1982 H 1 noname 0.0623 43 H16 -2.6291 4.6912 2.1917 H 1 noname 0.0638 44 H17 -0.1498 1.3105 3.2377 H 1 noname 0.0655 45 H18 0.9279 -3.8925 -2.0172 H 1 noname 0.1016 46 H19 0.7478 -5.7307 1.3520 H 1 noname 0.0504 47 H20 -0.9020 -6.7925 0.1847 H 1 noname 0.0249 48 H21 -0.7475 -5.6129 -1.1393 H 1 noname 0.0249 49 H22 0.2508 -7.0865 -1.1393 H 1 noname 0.0249 50 H23 2.8941 -6.2554 0.7971 H 1 noname 0.0249 51 H24 2.2401 -6.9727 -0.6949 H 1 noname 0.0249 52 H25 2.8146 -5.2880 -0.6949 H 1 noname 0.0249 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 4 5 1 5 5 6 1 6 4 7 1 7 7 8 1 8 8 9 ar 9 9 10 ar 10 10 11 1 11 11 12 1 12 12 13 ar 13 13 14 ar 14 14 15 ar 15 15 16 ar 16 16 17 1 17 16 18 ar 18 12 18 ar 19 10 19 ar 20 19 20 ar 21 20 21 ar 22 21 22 ar 23 22 23 1 24 23 24 1 25 23 25 1 26 22 26 ar 27 19 26 ar 28 26 27 ar 29 8 27 ar 30 1 28 1 31 1 29 1 32 1 30 1 33 2 31 1 34 3 32 1 35 3 33 1 36 3 34 1 37 4 35 1 38 5 36 1 39 5 37 1 40 6 38 1 41 7 39 1 42 11 40 1 43 13 41 1 44 14 42 1 45 15 43 1 46 18 44 1 47 21 45 1 48 23 46 1 49 24 47 1 50 24 48 1 51 24 49 1 52 25 50 1 53 25 51 1 54 25 52 1 @SUBSTRUCTURE 1 noname 1