@MOLECULE 245525 72 77 1 SMALL USER_CHARGES @ATOM 1 F1 0.5295 2.2876 -1.0451 F 1 noname -0.1601 2 C1 -0.6215 1.9424 -0.5465 C.2 1 noname 0.0513 3 C2 -1.4038 2.9464 0.1448 C.2 1 noname 0.0217 4 C3 -1.0514 0.6033 -0.7047 C.2 1 noname 0.0438 5 C4 -0.9451 4.3165 0.2748 C.2 1 noname -0.0181 6 C5 -2.6562 2.5495 0.6974 C.2 1 noname 0.0023 7 C6 -2.3034 0.2622 -0.1350 C.2 1 noname 0.0379 8 C7 -0.1720 4.9561 -0.7528 C.2 1 noname 0.0231 9 C8 -1.2736 5.1012 1.4393 C.2 1 noname -0.0131 10 C9 -3.1158 1.2102 0.5870 C.2 1 noname 0.0149 11 N1 -2.7393 -1.0275 -0.2845 N.2 1 noname -0.2400 12 N2 0.2130 6.2525 -0.5750 N.2 1 noname -0.2215 13 C10 -0.8930 6.4453 1.6184 C.2 1 noname 0.0092 14 C11 -4.3256 0.7283 1.1503 C.2 1 noname 0.0298 15 C12 -3.9103 -1.5155 0.2273 C.2 1 noname 0.0273 16 C13 -0.1114 6.9687 0.5529 C.2 1 noname 0.0633 17 N3 -5.2997 1.2814 1.9145 N.3 1 noname -0.1045 18 C14 -4.6907 -0.6134 0.9572 C.2 1 noname 0.0322 19 O1 0.3497 8.2371 0.6384 O.3 1 noname -0.2416 20 C15 -6.2065 0.3140 2.1702 C.2 1 noname 0.1303 21 C16 -5.3444 2.6594 2.3884 C.3 1 noname 0.0279 22 N4 -5.8535 -0.8488 1.5842 N.3 1 noname -0.1059 23 C17 1.6626 8.1836 1.2103 C.3 1 noname 0.0563 24 O2 -7.2371 0.4747 2.8591 O.2 1 noname -0.2510 25 C18 -4.3814 2.8706 3.6119 C.3 1 noname -0.0129 26 C19 -6.7526 3.3513 2.4416 C.3 1 noname -0.0129 27 C20 -6.5635 -2.0664 1.6227 C.3 1 noname 0.0008 28 C21 2.2045 9.5814 1.0412 C.3 1 noname -0.0161 29 C22 -4.9185 3.8865 4.6563 C.3 1 noname 0.0482 30 C23 -7.2951 3.3700 3.8998 C.3 1 noname 0.0482 31 C24 3.5101 9.7363 1.8361 C.3 1 noname 0.0004 32 O3 -6.3416 3.7394 4.9492 O.3 1 noname -0.3811 33 N5 3.8662 11.1552 2.0554 N.3 1 noname -0.3031 34 C25 5.3291 11.2637 2.3693 C.3 1 noname -0.0018 35 C26 2.8857 11.9006 2.9267 C.3 1 noname -0.0018 36 C27 5.7541 12.3789 3.3772 C.3 1 noname -0.0403 37 C28 3.3014 12.0240 4.4129 C.3 1 noname -0.0403 38 C29 4.7416 12.5976 4.5428 C.3 1 noname -0.0509 39 H1 -0.4475 -0.1299 -1.2394 H 1 noname 0.0676 40 H2 -3.2740 3.2839 1.2141 H 1 noname 0.0637 41 H3 0.1245 4.4544 -1.6739 H 1 noname 0.0846 42 H4 -1.8518 4.6450 2.2428 H 1 noname 0.0631 43 H5 -1.1761 7.0247 2.4971 H 1 noname 0.0667 44 H6 -4.2019 -2.5531 0.0646 H 1 noname 0.0857 45 H7 -4.9142 3.1692 1.5263 H 1 noname 0.0478 46 H8 1.5393 7.9847 2.2749 H 1 noname 0.0573 47 H9 2.2521 7.5050 0.5938 H 1 noname 0.0573 48 H10 -4.3352 1.9125 4.1297 H 1 noname 0.0306 49 H11 -3.4722 3.3162 3.2081 H 1 noname 0.0306 50 H12 -6.6016 4.3923 2.1559 H 1 noname 0.0306 51 H13 -7.4331 2.7220 1.8680 H 1 noname 0.0306 52 H14 -6.7323 -2.3558 2.6599 H 1 noname 0.0404 53 H15 -7.5223 -1.9439 1.1190 H 1 noname 0.0404 54 H16 -5.9847 -2.8406 1.1190 H 1 noname 0.0404 55 H17 2.4590 9.6866 -0.0134 H 1 noname 0.0303 56 H18 1.4738 10.2510 1.4949 H 1 noname 0.0303 57 H19 -4.4192 3.6667 5.6000 H 1 noname 0.0566 58 H20 -4.8303 4.8774 4.2109 H 1 noname 0.0566 59 H21 -8.0482 4.1570 3.9389 H 1 noname 0.0566 60 H22 -7.5675 2.3425 4.1410 H 1 noname 0.0566 61 H23 3.3270 9.3254 2.8289 H 1 noname 0.0431 62 H24 4.3085 9.3284 1.2162 H 1 noname 0.0431 63 H25 5.5731 10.3160 2.8494 H 1 noname 0.0430 64 H26 5.7905 11.5272 1.4176 H 1 noname 0.0430 65 H27 2.8692 12.9163 2.5314 H 1 noname 0.0430 66 H28 1.9786 11.2964 2.9150 H 1 noname 0.0430 67 H29 6.6722 12.0233 3.8449 H 1 noname 0.0279 68 H30 5.7568 13.3088 2.8085 H 1 noname 0.0279 69 H31 2.6328 12.7604 4.8588 H 1 noname 0.0279 70 H32 3.3350 11.0086 4.8079 H 1 noname 0.0279 71 H33 5.1745 12.0648 5.3895 H 1 noname 0.0267 72 H34 4.6041 13.6778 4.5913 H 1 noname 0.0267 @BOND 1 1 2 1 2 2 3 1 3 2 4 2 4 3 5 1 5 3 6 2 6 4 7 1 7 5 8 2 8 5 9 1 9 6 10 1 10 7 11 2 11 7 10 1 12 8 12 1 13 9 13 2 14 10 14 2 15 11 15 1 16 12 16 2 17 13 16 1 18 14 17 1 19 14 18 1 20 15 18 2 21 16 19 1 22 17 20 1 23 17 21 1 24 18 22 1 25 19 23 1 26 20 24 2 27 20 22 1 28 21 25 1 29 21 26 1 30 22 27 1 31 23 28 1 32 25 29 1 33 26 30 1 34 28 31 1 35 29 32 1 36 30 32 1 37 31 33 1 38 33 34 1 39 33 35 1 40 34 36 1 41 35 37 1 42 36 38 1 43 37 38 1 44 4 39 1 45 6 40 1 46 8 41 1 47 9 42 1 48 13 43 1 49 15 44 1 50 21 45 1 51 23 46 1 52 23 47 1 53 25 48 1 54 25 49 1 55 26 50 1 56 26 51 1 57 27 52 1 58 27 53 1 59 27 54 1 60 28 55 1 61 28 56 1 62 29 57 1 63 29 58 1 64 30 59 1 65 30 60 1 66 31 61 1 67 31 62 1 68 34 63 1 69 34 64 1 70 35 65 1 71 35 66 1 72 36 67 1 73 36 68 1 74 37 69 1 75 37 70 1 76 38 71 1 77 38 72 1 @SUBSTRUCTURE 1 noname 1