@MOLECULE 50303296 82 88 1 SMALL USER_CHARGES @ATOM 1 O1 2.9006 4.2586 -9.8020 O.2 1 noname -0.2544 2 C1 1.6768 4.4880 -9.9120 C.2 1 noname 0.1200 3 N1 0.9157 4.2077 -8.7873 N.3 1 noname -0.1235 4 N2 1.2716 4.9887 -11.1464 N.3 1 noname -0.1264 5 C2 1.5634 3.8680 -7.6400 C.2 1 noname -0.0033 6 C3 2.2062 5.2818 -12.0820 C.2 1 noname -0.0206 7 C4 2.8773 4.3216 -7.2437 C.2 1 noname -0.0218 8 C5 0.7964 2.9493 -6.8540 C.2 1 noname -0.0218 9 C6 1.5937 5.8605 -13.2440 C.2 1 noname -0.0318 10 C7 3.6412 5.1337 -11.9465 C.2 1 noname -0.0318 11 C8 3.4185 3.8158 -6.0495 C.2 1 noname -0.0118 12 C9 1.3539 2.4485 -5.6644 C.2 1 noname -0.0118 13 C10 2.4243 6.3241 -14.2875 C.2 1 noname -0.0450 14 C11 4.4588 5.5720 -13.0060 C.2 1 noname -0.0450 15 C12 2.6590 2.8902 -5.2675 C.2 1 noname -0.0180 16 C13 3.8373 6.1212 -14.1450 C.2 1 noname -0.0472 17 C14 3.2210 2.4392 -4.0488 C.2 1 noname 0.0745 18 C15 4.7281 6.3186 -15.2927 C.3 1 noname 0.0235 19 N3 2.5028 1.6504 -3.1969 N.2 1 noname -0.2585 20 N4 4.4830 2.8219 -3.6692 N.2 1 noname -0.2430 21 N5 4.8231 5.0566 -16.0820 N.3 1 noname -0.2965 22 C16 2.9365 1.2159 -1.9863 C.2 1 noname 0.0576 23 C17 4.9952 2.4100 -2.5000 C.2 1 noname 0.1130 24 C18 5.9628 5.1496 -17.0346 C.3 1 noname 0.0114 25 C19 3.5360 4.5377 -16.6455 C.3 1 noname 0.0114 26 N6 2.0644 0.5265 -1.1665 N.3 1 noname -0.0865 27 C20 4.2726 1.5936 -1.6472 C.2 1 noname -0.0170 28 N7 6.1862 2.6797 -1.9621 N.3 1 noname 0.0463 29 C21 5.7249 4.6565 -18.4997 C.3 1 noname 0.0108 30 C22 3.2094 5.0775 -18.0638 C.3 1 noname 0.0108 31 C23 0.6466 0.9418 -1.1926 C.3 1 noname 0.0310 32 C24 2.5647 -0.5203 -0.2672 C.3 1 noname 0.0310 33 C25 5.1146 1.3643 -0.5723 C.2 1 noname 0.0332 34 N8 6.2482 2.0490 -0.8294 N.2 1 noname -0.2893 35 C26 7.1902 3.4974 -2.5201 C.3 1 noname -0.0146 36 N9 4.3203 4.7692 -19.0238 N.3 1 noname -0.3037 37 C27 -0.1132 0.5347 0.1144 C.3 1 noname 0.0713 38 C28 1.6337 -0.7075 0.9842 C.3 1 noname 0.0713 39 C29 6.9911 4.9405 -2.0523 C.3 1 noname -0.0473 40 C30 4.2880 5.7250 -20.1297 C.3 1 noname -0.0132 41 O2 0.8448 0.4928 1.1991 O.3 1 noname -0.3721 42 C31 -0.6055 -0.9240 0.0551 C.3 1 noname -0.0229 43 C32 0.5383 -1.7433 0.6916 C.3 1 noname -0.0229 44 H1 -0.0932 4.2503 -8.8036 H 1 noname 0.1385 45 H2 0.2969 5.1397 -11.3638 H 1 noname 0.1385 46 H3 3.4512 5.0340 -7.8363 H 1 noname 0.0639 47 H4 -0.2018 2.6344 -7.1582 H 1 noname 0.0639 48 H5 0.5107 5.9468 -13.3328 H 1 noname 0.0639 49 H6 4.0999 4.6982 -11.0588 H 1 noname 0.0639 50 H7 4.4116 4.1364 -5.7347 H 1 noname 0.0630 51 H8 0.7884 1.7354 -5.0645 H 1 noname 0.0630 52 H9 1.9954 6.8149 -15.1611 H 1 noname 0.0626 53 H10 5.5439 5.4884 -12.9461 H 1 noname 0.0626 54 H11 4.2471 7.0589 -15.9320 H 1 noname 0.0481 55 H12 5.7192 6.5138 -14.8832 H 1 noname 0.0481 56 H13 6.1600 6.2193 -17.1051 H 1 noname 0.0444 57 H14 6.7146 4.4837 -16.6110 H 1 noname 0.0444 58 H15 3.6833 3.4627 -16.7493 H 1 noname 0.0444 59 H16 2.7601 4.9199 -15.9822 H 1 noname 0.0444 60 H17 6.3081 5.3189 -19.1394 H 1 noname 0.0443 61 H18 5.9284 3.5857 -18.4944 H 1 noname 0.0443 62 H19 2.3421 4.5247 -18.4247 H 1 noname 0.0443 63 H20 3.1715 6.1645 -17.9916 H 1 noname 0.0443 64 H21 0.6700 2.0310 -1.2268 H 1 noname 0.0462 65 H22 0.2010 0.3802 -2.0137 H 1 noname 0.0462 66 H23 2.5186 -1.4399 -0.8505 H 1 noname 0.0462 67 H24 3.5251 -0.1499 0.0913 H 1 noname 0.0462 68 H25 4.9211 0.7574 0.3122 H 1 noname 0.0865 69 H26 8.1271 3.1305 -2.1009 H 1 noname 0.0487 70 H27 7.0246 3.4633 -3.5969 H 1 noname 0.0487 71 H28 -0.9149 1.2499 0.2986 H 1 noname 0.0616 72 H29 2.2547 -0.9366 1.8502 H 1 noname 0.0616 73 H30 6.9868 4.9719 -0.9628 H 1 noname 0.0247 74 H31 7.8040 5.5604 -2.4305 H 1 noname 0.0247 75 H32 6.0407 5.3172 -2.4305 H 1 noname 0.0247 76 H33 4.2603 5.1849 -21.0760 H 1 noname 0.0394 77 H34 3.4001 6.3514 -20.0427 H 1 noname 0.0394 78 H35 5.1793 6.3514 -20.0947 H 1 noname 0.0394 79 H36 -1.4778 -1.0079 0.7032 H 1 noname 0.0294 80 H37 -0.6770 -1.2090 -0.9946 H 1 noname 0.0294 81 H38 0.9218 -2.4280 -0.0648 H 1 noname 0.0294 82 H39 0.1827 -2.1299 1.6467 H 1 noname 0.0294 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 2 9 6 10 1 10 7 11 1 11 8 12 2 12 9 13 1 13 10 14 2 14 11 15 2 15 12 15 1 16 13 16 2 17 14 16 1 18 15 17 1 19 16 18 1 20 17 19 2 21 17 20 1 22 18 21 1 23 19 22 1 24 20 23 2 25 21 24 1 26 21 25 1 27 22 26 1 28 22 27 2 29 23 28 1 30 23 27 1 31 24 29 1 32 25 30 1 33 26 31 1 34 26 32 1 35 27 33 1 36 28 34 1 37 28 35 1 38 29 36 1 39 30 36 1 40 31 37 1 41 32 38 1 42 33 34 2 43 35 39 1 44 36 40 1 45 37 41 1 46 37 42 1 47 38 43 1 48 38 41 1 49 42 43 1 50 3 44 1 51 4 45 1 52 7 46 1 53 8 47 1 54 9 48 1 55 10 49 1 56 11 50 1 57 12 51 1 58 13 52 1 59 14 53 1 60 18 54 1 61 18 55 1 62 24 56 1 63 24 57 1 64 25 58 1 65 25 59 1 66 29 60 1 67 29 61 1 68 30 62 1 69 30 63 1 70 31 64 1 71 31 65 1 72 32 66 1 73 32 67 1 74 33 68 1 75 35 69 1 76 35 70 1 77 37 71 1 78 38 72 1 79 39 73 1 80 39 74 1 81 39 75 1 82 40 76 1 83 40 77 1 84 40 78 1 85 42 79 1 86 42 80 1 87 43 81 1 88 43 82 1 @SUBSTRUCTURE 1 noname 1