@MOLECULE 127375 60 64 1 SMALL USER_CHARGES @ATOM 1 O1 6.7105 -0.0121 1.8029 O.2 1 noname -0.2509 2 C1 5.4878 0.2474 1.7863 C.2 1 noname 0.1315 3 N1 4.8853 1.0939 0.9024 N.3 1 noname -0.0966 4 N2 4.5807 -0.2709 2.6401 N.3 1 noname -0.1028 5 C2 3.5708 1.1186 1.2117 C.2 1 noname 0.0661 6 C3 5.4799 1.8026 -0.2057 C.3 1 noname 0.0260 7 C4 3.4071 0.2883 2.3235 C.2 1 noname 0.0538 8 C5 4.8213 -1.2129 3.6613 C.3 1 noname 0.0008 9 C6 2.4601 1.7708 0.6239 C.2 1 noname 0.0543 10 C7 5.7429 3.3237 0.0915 C.3 1 noname -0.0237 11 C8 6.5959 1.0327 -0.9928 C.3 1 noname -0.0237 12 C9 2.1663 0.1504 2.9727 C.2 1 noname 0.0381 13 N3 2.4906 2.4714 -0.5415 N.2 1 noname -0.2167 14 C10 1.2099 1.6266 1.3060 C.2 1 noname 0.0277 15 C11 7.0959 3.8829 -0.4401 C.3 1 noname 0.0000 16 C12 8.0047 1.4436 -0.4822 C.3 1 noname 0.0000 17 N4 1.1224 0.8546 2.4374 N.2 1 noname -0.2297 18 C13 1.3643 3.0411 -1.0779 C.2 1 noname 0.0260 19 C14 0.0525 2.2353 0.7912 C.2 1 noname 0.0049 20 N5 8.2453 2.9219 -0.4273 N.3 1 noname -0.3007 21 C15 1.4688 3.7241 -2.3063 C.2 1 noname -0.0106 22 C16 0.1243 2.9520 -0.4071 C.2 1 noname -0.0018 23 C17 9.2065 3.2980 -1.4628 C.3 1 noname 0.0040 24 C18 2.7024 4.3775 -2.6541 C.2 1 noname 0.0294 25 C19 0.3554 3.7753 -3.2252 C.2 1 noname -0.0064 26 C20 9.7215 4.7128 -1.1910 C.3 1 noname -0.0498 27 C21 8.5235 3.2580 -2.8313 C.3 1 noname -0.0498 28 N6 2.7486 5.0327 -3.8635 N.2 1 noname -0.2195 29 C22 0.4301 4.4668 -4.4631 C.2 1 noname 0.0114 30 C23 1.6757 5.0887 -4.7412 C.2 1 noname 0.0652 31 O2 1.8216 5.7599 -5.9034 O.3 1 noname -0.2437 32 C24 1.4455 7.1165 -5.7170 C.3 1 noname 0.0440 33 H1 4.6244 1.7565 -0.8796 H 1 noname 0.0477 34 H2 4.7258 -2.2203 3.2562 H 1 noname 0.0404 35 H3 5.8282 -1.0733 4.0545 H 1 noname 0.0404 36 H4 4.0957 -1.0733 4.4627 H 1 noname 0.0404 37 H5 4.9720 3.8681 -0.4538 H 1 noname 0.0296 38 H6 5.8038 3.4057 1.1767 H 1 noname 0.0296 39 H7 6.4774 -0.0237 -0.7519 H 1 noname 0.0296 40 H8 6.5351 1.3656 -2.0289 H 1 noname 0.0296 41 H9 2.0201 -0.4756 3.8530 H 1 noname 0.0857 42 H10 6.9379 4.1100 -1.4944 H 1 noname 0.0431 43 H11 7.3900 4.6740 0.2497 H 1 noname 0.0431 44 H12 8.0644 1.1106 0.5540 H 1 noname 0.0431 45 H13 8.7181 1.0699 -1.2166 H 1 noname 0.0431 46 H14 -0.8973 2.1519 1.3194 H 1 noname 0.0646 47 H15 -0.7680 3.4313 -0.8100 H 1 noname 0.0646 48 H16 10.0222 2.5764 -1.4185 H 1 noname 0.0461 49 H17 3.5846 4.3760 -2.0139 H 1 noname 0.0847 50 H18 -0.5784 3.2720 -2.9746 H 1 noname 0.0631 51 H19 9.7814 4.8772 -0.1151 H 1 noname 0.0246 52 H20 10.7114 4.8301 -1.6321 H 1 noname 0.0246 53 H21 9.0388 5.4390 -1.6321 H 1 noname 0.0246 54 H22 8.3733 2.2212 -3.1323 H 1 noname 0.0246 55 H23 7.5590 3.7622 -2.7709 H 1 noname 0.0246 56 H24 9.1516 3.7622 -3.5657 H 1 noname 0.0246 57 H25 -0.4120 4.5168 -5.1534 H 1 noname 0.0667 58 H26 1.3853 7.3336 -4.6505 H 1 noname 0.0535 59 H27 2.1888 7.7664 -6.1787 H 1 noname 0.0535 60 H28 0.4736 7.2908 -6.1787 H 1 noname 0.0535 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 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 15 20 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 23 26 1 30 23 27 1 31 24 28 1 32 25 29 2 33 28 30 2 34 29 30 1 35 30 31 1 36 31 32 1 37 6 33 1 38 8 34 1 39 8 35 1 40 8 36 1 41 10 37 1 42 10 38 1 43 11 39 1 44 11 40 1 45 12 41 1 46 15 42 1 47 15 43 1 48 16 44 1 49 16 45 1 50 19 46 1 51 22 47 1 52 23 48 1 53 24 49 1 54 25 50 1 55 26 51 1 56 26 52 1 57 26 53 1 58 27 54 1 59 27 55 1 60 27 56 1 61 29 57 1 62 32 58 1 63 32 59 1 64 32 60 1 @SUBSTRUCTURE 1 noname 1