@MOLECULE 50389064 53 57 1 SMALL USER_CHARGES @ATOM 1 O1 6.4758 4.2628 0.6694 O.2 1 noname -0.2904 2 C1 5.4516 3.8445 1.2513 C.2 1 noname 0.0582 3 N1 5.1751 2.5141 1.2840 N.3 1 noname 0.0397 4 C2 4.5640 4.7545 1.8855 C.2 1 noname 0.0684 5 C3 4.0760 1.9784 1.9029 C.2 1 noname -0.0088 6 C4 3.4461 4.1693 2.5166 C.2 1 noname -0.0240 7 N2 3.2332 2.8232 2.5218 N.2 1 noname -0.2272 8 C5 3.7308 0.5661 1.9337 C.3 1 noname 0.0571 9 N3 2.4497 4.8616 3.0625 N.3 1 noname -0.1067 10 C6 3.6179 0.1169 3.3223 C.2 1 noname -0.0314 11 C7 2.4796 5.2339 4.4577 C.3 1 noname 0.0281 12 C8 1.2512 4.9289 2.2681 C.3 1 noname 0.0281 13 N4 4.6767 -0.3280 4.0258 N.2 1 noname -0.2241 14 N5 2.4840 0.1525 4.0527 N.3 1 noname -0.0296 15 C9 1.0594 5.1758 5.1335 C.3 1 noname 0.0599 16 C10 0.1316 4.1352 3.0196 C.3 1 noname 0.0599 17 C11 4.1910 -0.5852 5.2377 C.2 1 noname 0.0145 18 C12 2.8203 -0.2860 5.2756 C.2 1 noname -0.0534 19 C13 1.2073 0.5657 3.6199 C.3 1 noname -0.0577 20 O2 0.0832 4.3073 4.4713 O.3 1 noname -0.3786 21 C14 4.8494 -1.0915 6.3803 C.2 1 noname 0.0026 22 C15 2.0016 -0.4443 6.4175 C.2 1 noname -0.0283 23 C16 4.0889 -1.3041 7.5856 C.2 1 noname -0.0228 24 C17 2.6791 -0.9605 7.5569 C.2 1 noname -0.0338 25 C18 4.7311 -1.8609 8.7888 C.2 1 noname -0.0407 26 C19 3.9842 -2.0707 10.0168 C.2 1 noname -0.0467 27 C20 6.1377 -2.2354 8.8073 C.2 1 noname -0.0467 28 C21 4.5813 -2.6168 11.1923 C.2 1 noname -0.0575 29 C22 6.7702 -2.7836 9.9622 C.2 1 noname -0.0575 30 C23 5.9668 -2.9602 11.1306 C.2 1 noname -0.0597 31 H1 5.8216 1.8896 0.8233 H 1 noname 0.1386 32 H2 4.7299 5.8318 1.8876 H 1 noname 0.0708 33 H3 2.7385 0.4779 1.4914 H 1 noname 0.0423 34 H4 4.5724 0.0297 1.4954 H 1 noname 0.0423 35 H5 3.1013 4.4726 4.9290 H 1 noname 0.0459 36 H6 2.8017 6.2752 4.4544 H 1 noname 0.0459 37 H7 0.9715 5.9822 2.2446 H 1 noname 0.0459 38 H8 1.4823 4.4055 1.3404 H 1 noname 0.0459 39 H9 1.1941 4.7220 6.1154 H 1 noname 0.0580 40 H10 0.6271 6.1728 5.0486 H 1 noname 0.0580 41 H11 -0.8214 4.5369 2.6755 H 1 noname 0.0580 42 H12 0.3563 3.0768 2.8879 H 1 noname 0.0580 43 H13 0.5781 0.7694 4.4864 H 1 noname 0.0436 44 H14 1.3024 1.4704 3.0193 H 1 noname 0.0436 45 H15 0.7543 -0.2231 3.0193 H 1 noname 0.0436 46 H16 5.9158 -1.3123 6.3332 H 1 noname 0.0652 47 H17 0.9416 -0.1908 6.4193 H 1 noname 0.0643 48 H18 2.0840 -1.1007 8.4593 H 1 noname 0.0629 49 H19 2.9275 -1.8063 10.0581 H 1 noname 0.0629 50 H20 6.7466 -2.0989 7.9135 H 1 noname 0.0629 51 H21 4.0009 -2.7659 12.1028 H 1 noname 0.0622 52 H22 7.8254 -3.0566 9.9523 H 1 noname 0.0622 53 H23 6.4355 -3.3787 12.0213 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 2 7 5 8 1 8 6 9 1 9 6 7 1 10 8 10 1 11 9 11 1 12 9 12 1 13 10 13 2 14 10 14 1 15 11 15 1 16 12 16 1 17 13 17 1 18 14 18 1 19 14 19 1 20 15 20 1 21 16 20 1 22 17 21 1 23 17 18 2 24 18 22 1 25 21 23 2 26 22 24 2 27 23 25 1 28 23 24 1 29 25 26 2 30 25 27 1 31 26 28 1 32 27 29 2 33 28 30 2 34 29 30 1 35 3 31 1 36 4 32 1 37 8 33 1 38 8 34 1 39 11 35 1 40 11 36 1 41 12 37 1 42 12 38 1 43 15 39 1 44 15 40 1 45 16 41 1 46 16 42 1 47 19 43 1 48 19 44 1 49 19 45 1 50 21 46 1 51 22 47 1 52 24 48 1 53 26 49 1 54 27 50 1 55 28 51 1 56 29 52 1 57 30 53 1 @SUBSTRUCTURE 1 noname 1