@MOLECULE 115856 57 60 1 SMALL USER_CHARGES @ATOM 1 O1 3.2760 6.1223 4.9510 O.2 1 noname -0.2840 2 C1 3.8436 6.4778 3.8956 C.2 1 noname 0.0445 3 N1 3.3460 7.5856 3.0659 N.3 1 noname -0.0568 4 C2 5.0635 5.8165 3.3897 C.2 1 noname 0.0525 5 C3 1.9399 7.9831 3.2875 C.3 1 noname 0.0190 6 C4 4.2187 8.6881 2.5573 C.3 1 noname 0.0190 7 N2 5.4873 5.9996 2.0902 N.2 1 noname -0.2083 8 C5 5.8296 5.1039 4.3408 C.2 1 noname 0.0206 9 C6 1.3804 8.0832 1.8442 C.3 1 noname 0.0113 10 C7 3.7715 8.8270 1.0732 C.3 1 noname 0.0113 11 C8 6.7157 5.6126 1.6398 C.2 1 noname 0.0358 12 C9 7.1081 4.7015 3.8778 C.2 1 noname -0.0005 13 N3 2.2761 8.8525 0.9047 N.3 1 noname -0.3037 14 C10 7.6134 4.9814 2.5488 C.2 1 noname 0.0158 15 C11 1.9355 8.5173 -0.4770 C.3 1 noname -0.0132 16 C12 8.9672 4.6326 2.1564 C.2 1 noname 0.0487 17 N4 9.6030 3.7753 3.0202 N.2 1 noname -0.2199 18 C13 9.6896 5.0786 0.9875 C.2 1 noname 0.0429 19 C14 10.8635 3.2869 2.8461 C.2 1 noname 0.0459 20 C15 9.3189 5.9306 0.0465 C.1 1 noname -0.0096 21 C16 10.9818 4.5513 0.8150 C.2 1 noname 0.0375 22 N5 11.5196 3.6917 1.7210 N.2 1 noname -0.2289 23 C17 9.0250 6.7060 -0.8304 C.1 1 noname -0.0269 24 C18 11.7607 4.9342 -0.3591 C.3 1 noname 0.0467 25 C19 8.6828 7.5658 -1.7906 C.2 1 noname -0.0258 26 C20 12.0984 3.6856 -1.1764 C.3 1 noname -0.0597 27 C21 7.5356 8.4026 -1.6226 C.2 1 noname 0.0129 28 C22 9.4391 7.6742 -3.0048 C.2 1 noname -0.0243 29 N6 7.2237 9.2734 -2.6505 N.2 1 noname -0.2633 30 C23 9.0988 8.5799 -4.0523 C.2 1 noname -0.0315 31 C24 7.9470 9.3830 -3.8206 C.2 1 noname 0.0173 32 N7 7.5579 10.2610 -4.7551 N.3 1 noname -0.1209 33 H1 1.4443 7.1596 3.8017 H 1 noname 0.0449 34 H2 1.9475 8.9780 3.7328 H 1 noname 0.0449 35 H3 3.9452 9.5976 3.0923 H 1 noname 0.0449 36 H4 5.2481 8.3305 2.5811 H 1 noname 0.0449 37 H5 5.4659 4.8836 5.3444 H 1 noname 0.0647 38 H6 1.3550 7.0666 1.4520 H 1 noname 0.0443 39 H7 0.4613 8.6655 1.9093 H 1 noname 0.0443 40 H8 4.1166 9.8036 0.7339 H 1 noname 0.0443 41 H9 4.1039 7.9236 0.5619 H 1 noname 0.0443 42 H10 6.9694 5.8001 0.5964 H 1 noname 0.0846 43 H11 7.7340 4.1493 4.5788 H 1 noname 0.0631 44 H12 1.9073 7.4337 -0.5916 H 1 noname 0.0394 45 H13 0.9586 8.9341 -0.7218 H 1 noname 0.0394 46 H14 2.6869 8.9341 -1.1477 H 1 noname 0.0394 47 H15 11.3217 2.6098 3.5670 H 1 noname 0.1061 48 H16 11.1026 5.5565 -0.9655 H 1 noname 0.0329 49 H17 12.6972 5.3413 0.0222 H 1 noname 0.0329 50 H18 12.3219 2.8592 -0.5017 H 1 noname 0.0234 51 H19 11.2478 3.4217 -1.8048 H 1 noname 0.0234 52 H20 12.9660 3.8864 -1.8048 H 1 noname 0.0234 53 H21 6.9116 8.3772 -0.7293 H 1 noname 0.0853 54 H22 10.3142 7.0380 -3.1378 H 1 noname 0.0637 55 H23 9.6813 8.6536 -4.9707 H 1 noname 0.0656 56 H24 8.2110 10.9463 -5.1072 H 1 noname 0.1257 57 H25 6.6116 10.2376 -5.1072 H 1 noname 0.1257 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 8 1 8 5 9 1 9 6 10 1 10 7 11 1 11 8 12 2 12 9 13 1 13 10 13 1 14 11 14 2 15 12 14 1 16 13 15 1 17 14 16 1 18 16 17 2 19 16 18 1 20 17 19 1 21 18 20 1 22 18 21 2 23 19 22 2 24 20 23 3 25 21 24 1 26 21 22 1 27 23 25 1 28 24 26 1 29 25 27 2 30 25 28 1 31 27 29 1 32 28 30 2 33 29 31 2 34 30 31 1 35 31 32 1 36 5 33 1 37 5 34 1 38 6 35 1 39 6 36 1 40 8 37 1 41 9 38 1 42 9 39 1 43 10 40 1 44 10 41 1 45 11 42 1 46 12 43 1 47 15 44 1 48 15 45 1 49 15 46 1 50 19 47 1 51 24 48 1 52 24 49 1 53 26 50 1 54 26 51 1 55 26 52 1 56 27 53 1 57 28 54 1 58 30 55 1 59 32 56 1 60 32 57 1 @SUBSTRUCTURE 1 noname 1