@MOLECULE 50365514 61 65 1 SMALL USER_CHARGES @ATOM 1 O1 -1.4157 3.9228 2.2955 O.2 1 noname -0.2838 2 C1 -1.1666 2.7097 2.1257 C.2 1 noname 0.0468 3 N1 -1.6213 1.8034 3.0018 N.3 1 noname -0.0672 4 C2 -0.4180 2.3009 1.0282 C.2 1 noname 0.0615 5 C3 -2.8231 2.0393 3.7005 C.3 1 noname 0.0043 6 N2 -0.0847 1.0281 0.7375 N.2 1 noname -0.1833 7 C4 0.1086 3.1383 0.0521 C.2 1 noname -0.0287 8 C5 -3.1131 0.8587 4.6294 C.3 1 noname -0.0273 9 C6 0.6163 1.0427 -0.3805 C.2 1 noname -0.0290 10 N3 0.7387 2.3239 -0.7877 N.3 1 noname -0.0635 11 C7 -4.4171 1.1147 5.3876 C.3 1 noname -0.0012 12 C8 1.2152 -0.0043 -1.1121 C.2 1 noname 0.0820 13 C9 1.4048 2.7165 -1.8728 C.2 1 noname -0.0685 14 N4 -4.6943 -0.0134 6.2753 N.3 1 noname -0.3092 15 N5 1.8703 0.4048 -2.2214 N.2 1 noname -0.2069 16 N6 1.2917 -1.3028 -0.7653 N.3 1 noname -0.0765 17 C10 2.0090 1.6957 -2.6498 C.2 1 noname 0.0302 18 C11 -5.9403 0.2312 6.9998 C.3 1 noname -0.0136 19 C12 -4.8226 -1.2361 5.4840 C.3 1 noname -0.0136 20 C13 0.2229 -2.2204 -1.0880 C.3 1 noname 0.0282 21 C14 2.5510 -1.7071 -0.1952 C.3 1 noname 0.0282 22 C15 2.7595 1.9679 -3.8343 C.2 1 noname 0.0011 23 C16 0.7797 -3.6122 -1.5215 C.3 1 noname 0.0599 24 C17 3.1580 -2.7531 -1.1742 C.3 1 noname 0.0599 25 C18 3.3669 0.9243 -4.6048 C.2 1 noname 0.0184 26 C19 2.9442 3.3177 -4.3209 C.2 1 noname -0.0246 27 O2 2.2132 -3.6840 -1.7895 O.3 1 noname -0.3786 28 C20 4.0918 1.2149 -5.7633 C.2 1 noname -0.0506 29 C21 3.4139 -0.4729 -4.4640 C.2 1 noname 0.0325 30 C22 3.6822 3.6223 -5.5013 C.2 1 noname -0.0402 31 N7 4.5364 0.0545 -6.2696 N.3 1 noname -0.0151 32 C23 4.2619 2.5461 -6.2285 C.2 1 noname -0.0261 33 N8 4.1381 -0.9303 -5.5068 N.2 1 noname -0.2941 34 H1 -1.0731 0.9652 3.1319 H 1 noname 0.1313 35 H2 -2.6307 2.9175 4.3169 H 1 noname 0.0433 36 H3 -3.5999 2.0693 2.9365 H 1 noname 0.0433 37 H4 0.0407 4.2225 -0.0374 H 1 noname 0.0820 38 H5 -3.2849 -0.0085 3.9919 H 1 noname 0.0293 39 H6 -2.3157 0.8396 5.3724 H 1 noname 0.0293 40 H7 -4.2564 1.9752 6.0370 H 1 noname 0.0430 41 H8 -5.2255 1.1271 4.6566 H 1 noname 0.0430 42 H9 1.4514 3.7805 -2.1047 H 1 noname 0.0819 43 H10 -5.7503 0.1939 8.0724 H 1 noname 0.0394 44 H11 -6.3284 1.2144 6.7335 H 1 noname 0.0394 45 H12 -6.6713 -0.5323 6.7335 H 1 noname 0.0394 46 H13 -4.9125 -2.0931 6.1515 H 1 noname 0.0394 47 H14 -5.7106 -1.1705 4.8553 H 1 noname 0.0394 48 H15 -3.9403 -1.3562 4.8553 H 1 noname 0.0394 49 H16 -0.3223 -2.3572 -0.1541 H 1 noname 0.0459 50 H17 -0.2761 -1.7791 -1.9508 H 1 noname 0.0459 51 H18 3.1840 -0.8197 -0.1963 H 1 noname 0.0459 52 H19 2.3131 -2.2056 0.7445 H 1 noname 0.0459 53 H20 0.6381 -4.2822 -0.6735 H 1 noname 0.0580 54 H21 0.3217 -3.8453 -2.4828 H 1 noname 0.0580 55 H22 3.5634 -2.1922 -2.0163 H 1 noname 0.0580 56 H23 3.8110 -3.3926 -0.5803 H 1 noname 0.0580 57 H24 2.5043 4.1485 -3.7693 H 1 noname 0.0629 58 H25 2.9683 -1.0915 -3.6849 H 1 noname 0.0863 59 H26 3.8002 4.6518 -5.8393 H 1 noname 0.0623 60 H27 5.0915 -0.0610 -7.1054 H 1 noname 0.1754 61 H28 4.8330 2.7404 -7.1364 H 1 noname 0.0643 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 2 7 5 8 1 8 6 9 2 9 7 10 1 10 8 11 1 11 9 12 1 12 9 10 1 13 10 13 1 14 11 14 1 15 12 15 2 16 12 16 1 17 13 17 2 18 14 18 1 19 14 19 1 20 15 17 1 21 16 20 1 22 16 21 1 23 17 22 1 24 20 23 1 25 21 24 1 26 22 25 2 27 22 26 1 28 23 27 1 29 24 27 1 30 25 28 1 31 25 29 1 32 26 30 2 33 28 31 1 34 28 32 2 35 29 33 2 36 30 32 1 37 31 33 1 38 3 34 1 39 5 35 1 40 5 36 1 41 7 37 1 42 8 38 1 43 8 39 1 44 11 40 1 45 11 41 1 46 13 42 1 47 18 43 1 48 18 44 1 49 18 45 1 50 19 46 1 51 19 47 1 52 19 48 1 53 20 49 1 54 20 50 1 55 21 51 1 56 21 52 1 57 23 53 1 58 23 54 1 59 24 55 1 60 24 56 1 61 26 57 1 62 29 58 1 63 30 59 1 64 31 60 1 65 32 61 1 @SUBSTRUCTURE 1 noname 1