@MOLECULE 125378 57 61 1 SMALL USER_CHARGES @ATOM 1 O1 6.4496 4.7439 -1.6361 O.2 1 noname -0.2902 2 C1 5.3279 4.8092 -1.0883 C.2 1 noname 0.0498 3 N1 4.5256 3.7360 -1.0746 N.3 1 noname -0.0638 4 C2 4.8921 6.0546 -0.4633 C.3 1 noname 0.0722 5 C3 3.1827 3.8299 -0.4133 C.3 1 noname 0.0191 6 C4 4.9874 2.4640 -1.7207 C.3 1 noname 0.0191 7 N2 5.8264 6.4191 0.6004 N.3 1 noname -0.3010 8 C5 2.5537 2.4746 0.0501 C.3 1 noname 0.0179 9 C6 3.9462 1.3093 -1.7245 C.3 1 noname 0.0179 10 C7 5.3899 7.6662 1.2262 C.3 1 noname -0.0131 11 C8 5.8611 5.3564 1.6039 C.3 1 noname -0.0131 12 N3 3.2688 1.3135 -0.4449 N.3 1 noname -0.0894 13 C9 3.4939 0.2423 0.3500 C.2 1 noname 0.0495 14 N4 4.7252 0.2545 0.9217 N.2 1 noname -0.2421 15 C10 2.6440 -0.8819 0.5388 C.2 1 noname 0.0117 16 C11 5.1909 -0.7785 1.6338 C.2 1 noname 0.0591 17 N5 3.1301 -1.9144 1.2780 N.2 1 noname -0.2344 18 C12 4.3676 -1.9324 1.8351 C.2 1 noname 0.0171 19 C13 6.4864 -0.7115 2.1470 C.2 1 noname 0.0069 20 C14 4.7845 -3.0608 2.5736 C.2 1 noname -0.0091 21 C15 6.9807 -1.8278 2.9017 C.2 1 noname -0.0269 22 C16 6.0945 -2.9687 3.0921 C.2 1 noname -0.0360 23 C17 8.3244 -1.8042 3.4526 C.2 1 noname -0.0205 24 C18 8.7971 -2.9280 4.2099 C.2 1 noname 0.0109 25 C19 9.2081 -0.6733 3.2604 C.2 1 noname -0.0264 26 C20 10.1002 -2.8645 4.7253 C.2 1 noname 0.0438 27 C21 10.5192 -0.5838 3.7663 C.2 1 noname 0.0022 28 N6 10.7552 -3.7749 5.4533 N.2 1 noname -0.2007 29 C22 10.8946 -1.7328 4.4957 C.2 1 noname 0.0272 30 C23 11.9659 -3.2139 5.6824 C.2 1 noname 0.1318 31 O2 12.0588 -1.9816 5.1083 O.3 1 noname -0.3546 32 N7 12.9477 -3.7961 6.3844 N.3 1 noname -0.0643 33 H1 4.9639 6.8305 -1.2255 H 1 noname 0.0527 34 H2 3.9348 5.8477 0.0153 H 1 noname 0.0527 35 H3 3.3638 4.4075 0.4931 H 1 noname 0.0449 36 H4 2.5234 4.2228 -1.1873 H 1 noname 0.0449 37 H5 5.1558 2.7266 -2.7651 H 1 noname 0.0449 38 H6 5.8188 2.1234 -1.1035 H 1 noname 0.0449 39 H7 2.6602 2.4201 1.1335 H 1 noname 0.0448 40 H8 1.5658 2.4019 -0.4048 H 1 noname 0.0448 41 H9 3.1826 1.5404 -2.4672 H 1 noname 0.0448 42 H10 4.4855 0.3633 -1.7735 H 1 noname 0.0448 43 H11 5.4268 7.5609 2.3105 H 1 noname 0.0394 44 H12 6.0488 8.4777 0.9174 H 1 noname 0.0394 45 H13 4.3688 7.8897 0.9174 H 1 noname 0.0394 46 H14 5.8467 5.7973 2.6006 H 1 noname 0.0394 47 H15 4.9918 4.7107 1.4795 H 1 noname 0.0394 48 H16 6.7708 4.7689 1.4795 H 1 noname 0.0394 49 H17 1.6382 -0.9509 0.1243 H 1 noname 0.0873 50 H18 7.0890 0.1785 1.9654 H 1 noname 0.0652 51 H19 4.1476 -3.9313 2.7306 H 1 noname 0.0646 52 H20 6.4405 -3.8252 3.6708 H 1 noname 0.0629 53 H21 8.1808 -3.8090 4.3893 H 1 noname 0.0652 54 H22 8.8563 0.1837 2.6860 H 1 noname 0.0630 55 H23 11.1696 0.2770 3.6109 H 1 noname 0.0651 56 H24 12.8715 -4.7679 6.6489 H 1 noname 0.1278 57 H25 13.7639 -3.2632 6.6489 H 1 noname 0.1278 @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 5 8 1 8 6 9 1 9 7 10 1 10 7 11 1 11 8 12 1 12 9 12 1 13 12 13 1 14 13 14 2 15 13 15 1 16 14 16 1 17 15 17 2 18 16 18 1 19 16 19 2 20 17 18 1 21 18 20 2 22 19 21 1 23 20 22 1 24 21 23 1 25 21 22 2 26 23 24 2 27 23 25 1 28 24 26 1 29 25 27 2 30 26 28 1 31 26 29 2 32 27 29 1 33 28 30 2 34 29 31 1 35 30 32 1 36 30 31 1 37 4 33 1 38 4 34 1 39 5 35 1 40 5 36 1 41 6 37 1 42 6 38 1 43 8 39 1 44 8 40 1 45 9 41 1 46 9 42 1 47 10 43 1 48 10 44 1 49 10 45 1 50 11 46 1 51 11 47 1 52 11 48 1 53 15 49 1 54 19 50 1 55 20 51 1 56 22 52 1 57 24 53 1 58 25 54 1 59 27 55 1 60 32 56 1 61 32 57 1 @SUBSTRUCTURE 1 noname 1