@MOLECULE 227487 54 58 1 SMALL USER_CHARGES @ATOM 1 O1 0.0962 -3.1966 -2.4576 O.3 1 noname -0.3783 2 C1 -1.2089 -2.7507 -1.9772 C.3 1 noname 0.0625 3 C2 0.8922 -4.1612 -1.7018 C.3 1 noname 0.0600 4 C3 -1.3712 -2.6804 -0.4272 C.3 1 noname 0.0380 5 C4 0.3207 -4.5802 -0.3171 C.3 1 noname 0.0299 6 N1 -0.3018 -3.4033 0.2749 N.3 1 noname -0.0548 7 C5 -1.5670 -1.1721 -0.1292 C.3 1 noname -0.0468 8 C6 0.2276 -2.9346 1.4457 C.2 1 noname 0.0835 9 N2 1.5533 -2.7168 1.4149 N.2 1 noname -0.2678 10 N3 -0.4720 -2.5493 2.5560 N.2 1 noname -0.2582 11 C7 2.2377 -2.1774 2.4401 C.2 1 noname 0.0717 12 C8 0.1842 -1.9559 3.5937 C.2 1 noname 0.1213 13 N4 3.5490 -2.1960 2.2720 N.3 1 noname -0.0773 14 C9 1.5511 -1.7563 3.5778 C.2 1 noname -0.0220 15 N5 -0.2634 -1.4681 4.7430 N.3 1 noname 0.0322 16 C10 4.1984 -1.0417 1.6827 C.3 1 noname 0.0366 17 C11 4.0993 -3.5287 2.4175 C.3 1 noname 0.0285 18 N6 1.9559 -1.1858 4.7176 N.2 1 noname -0.2094 19 C12 0.8197 -1.0116 5.4048 C.2 1 noname -0.0165 20 C13 5.4517 -1.4976 0.8780 C.3 1 noname 0.0625 21 C14 4.6229 -0.0495 2.7685 C.3 1 noname -0.0469 22 C15 4.5536 -3.8787 0.9733 C.3 1 noname 0.0599 23 C16 0.7429 -0.4255 6.6675 C.2 1 noname 0.0330 24 O2 5.3642 -2.8509 0.3195 O.3 1 noname -0.3783 25 N7 1.9130 0.0152 7.2803 N.2 1 noname -0.2316 26 C17 -0.5224 -0.2901 7.3008 C.2 1 noname -0.0030 27 C18 1.9206 0.6053 8.5286 C.2 1 noname 0.0043 28 C19 -0.5457 0.3158 8.5911 C.2 1 noname -0.0334 29 C20 0.6696 0.7634 9.2067 C.2 1 noname -0.0254 30 H1 -1.2936 -1.7292 -2.3482 H 1 noname 0.0582 31 H2 -1.8981 -3.5177 -2.3304 H 1 noname 0.0582 32 H3 0.8869 -5.0557 -2.3246 H 1 noname 0.0580 33 H4 1.8285 -3.6383 -1.5071 H 1 noname 0.0580 34 H5 -2.1931 -3.2479 0.0092 H 1 noname 0.0493 35 H6 -0.4838 -5.2968 -0.4825 H 1 noname 0.0459 36 H7 1.1564 -4.8394 0.3329 H 1 noname 0.0459 37 H8 -1.5875 -1.0145 0.9491 H 1 noname 0.0247 38 H9 -0.7431 -0.6060 -0.5636 H 1 noname 0.0247 39 H10 -2.5083 -0.8352 -0.5636 H 1 noname 0.0247 40 H11 -1.2256 -1.4485 5.0494 H 1 noname 0.1559 41 H12 3.4422 -0.5872 1.0427 H 1 noname 0.0492 42 H13 4.9772 -3.4446 3.0580 H 1 noname 0.0459 43 H14 3.2773 -4.1852 2.7028 H 1 noname 0.0459 44 H15 5.5198 -0.8474 0.0059 H 1 noname 0.0582 45 H16 6.2791 -1.5486 1.5858 H 1 noname 0.0582 46 H17 4.9661 -0.5966 3.6465 H 1 noname 0.0247 47 H18 5.4312 0.5773 2.3919 H 1 noname 0.0247 48 H19 3.7735 0.5773 3.0400 H 1 noname 0.0247 49 H20 5.2176 -4.7395 1.0520 H 1 noname 0.0580 50 H21 3.6509 -3.9405 0.3655 H 1 noname 0.0580 51 H22 -1.4361 -0.6361 6.8175 H 1 noname 0.0646 52 H23 2.8683 0.9304 8.9579 H 1 noname 0.0839 53 H24 -1.4970 0.4372 9.1091 H 1 noname 0.0623 54 H25 0.6424 1.2255 10.1935 H 1 noname 0.0638 @BOND 1 1 2 1 2 1 3 1 3 4 2 1 4 3 5 1 5 4 6 1 6 4 7 1 7 5 6 1 8 6 8 1 9 8 9 2 10 8 10 1 11 9 11 1 12 10 12 2 13 11 13 1 14 11 14 2 15 12 15 1 16 12 14 1 17 16 13 1 18 13 17 1 19 14 18 1 20 15 19 1 21 16 20 1 22 16 21 1 23 17 22 1 24 18 19 2 25 19 23 1 26 20 24 1 27 22 24 1 28 23 25 2 29 23 26 1 30 25 27 1 31 26 28 2 32 27 29 2 33 28 29 1 34 2 30 1 35 2 31 1 36 3 32 1 37 3 33 1 38 4 34 1 39 5 35 1 40 5 36 1 41 7 37 1 42 7 38 1 43 7 39 1 44 15 40 1 45 16 41 1 46 17 42 1 47 17 43 1 48 20 44 1 49 20 45 1 50 21 46 1 51 21 47 1 52 21 48 1 53 22 49 1 54 22 50 1 55 26 51 1 56 27 52 1 57 28 53 1 58 29 54 1 @SUBSTRUCTURE 1 noname 1