@MOLECULE 178216 67 71 1 SMALL USER_CHARGES @ATOM 1 F1 -0.3466 2.2736 -7.5971 F 1 noname -0.1580 2 C1 0.8720 1.9716 -7.2560 C.2 1 noname 0.0539 3 C2 1.6783 1.2478 -8.1267 C.2 1 noname 0.0417 4 C3 1.3676 2.3727 -6.0209 C.2 1 noname 0.0296 5 N1 1.2005 0.8611 -9.3174 N.3 1 noname -0.1228 6 C4 2.9803 0.9251 -7.7622 C.2 1 noname -0.0114 7 C5 2.6696 2.0500 -5.6564 C.2 1 noname -0.0140 8 C6 2.0306 0.7259 -10.3606 C.2 1 noname 0.0391 9 C7 3.4759 1.3262 -6.5271 C.2 1 noname -0.0241 10 C8 3.1652 2.4511 -4.4213 C.2 1 noname 0.0740 11 O1 1.5849 0.3652 -11.4713 O.2 1 noname -0.2746 12 N2 3.3385 0.9774 -10.2131 N.3 1 noname -0.0605 13 N3 2.3525 2.5975 -3.3456 N.2 1 noname -0.2347 14 C9 4.5216 2.7212 -4.2329 C.2 1 noname 0.0430 15 C10 4.2119 0.8352 -11.3108 C.3 1 noname -0.0076 16 C11 2.7733 2.9895 -2.1053 C.2 1 noname 0.1041 17 C12 5.3599 2.5699 -5.4326 C.2 1 noname 0.0384 18 C13 5.0131 3.0788 -2.9540 C.2 1 noname 0.1077 19 N4 4.1153 3.1970 -1.9219 N.2 1 noname -0.2059 20 N5 1.8182 3.1702 -1.1074 N.3 1 noname -0.0527 21 O2 5.4044 1.5359 -6.1336 O.2 1 noname -0.2883 22 N6 6.1383 3.7868 -5.7036 N.3 1 noname -0.0608 23 O3 6.3668 3.2420 -2.6405 O.3 1 noname -0.2253 24 C14 0.5203 3.7406 -1.4935 C.3 1 noname 0.0325 25 C15 2.1084 2.7492 0.2716 C.3 1 noname 0.0325 26 C16 7.4022 3.6021 -4.9885 C.3 1 noname 0.0353 27 C17 5.7508 4.8947 -6.4849 C.3 1 noname 0.0034 28 C18 7.2532 4.0255 -3.4931 C.3 1 noname 0.0843 29 C19 -0.3040 4.2920 -0.2692 C.3 1 noname 0.0713 30 C20 1.1235 3.4128 1.3160 C.3 1 noname 0.0713 31 C21 6.1805 4.6707 -7.9362 C.3 1 noname -0.0519 32 C22 8.6375 4.1117 -2.8471 C.3 1 noname -0.0342 33 C23 6.6087 5.4120 -3.5478 C.3 1 noname -0.0342 34 O4 0.6279 4.6626 0.7735 O.3 1 noname -0.3721 35 C24 -1.1454 3.2121 0.4350 C.3 1 noname -0.0229 36 C25 -0.1923 2.6318 1.5018 C.3 1 noname -0.0229 37 H1 0.7353 2.9403 -5.3381 H 1 noname 0.0660 38 H2 0.2147 0.6715 -9.4285 H 1 noname 0.1386 39 H3 3.6126 0.3575 -8.4449 H 1 noname 0.0640 40 H4 4.4969 1.0732 -6.2413 H 1 noname 0.0630 41 H5 3.6573 1.2664 -9.2993 H 1 noname 0.1320 42 H6 4.3724 -0.2239 -11.5125 H 1 noname 0.0397 43 H7 3.7728 1.3098 -12.1883 H 1 noname 0.0397 44 H8 5.1657 1.3098 -11.0801 H 1 noname 0.0397 45 H9 0.7708 4.5928 -2.1253 H 1 noname 0.0462 46 H10 -0.0376 2.9007 -1.9074 H 1 noname 0.0462 47 H11 1.9221 1.6753 0.2812 H 1 noname 0.0462 48 H12 3.1089 3.1305 0.4757 H 1 noname 0.0462 49 H13 7.5933 2.5292 -5.0112 H 1 noname 0.0465 50 H14 8.1041 4.2907 -5.4590 H 1 noname 0.0465 51 H15 4.6614 4.9048 -6.4508 H 1 noname 0.0433 52 H16 6.3163 5.7385 -6.0895 H 1 noname 0.0433 53 H17 -0.9110 5.1284 -0.6159 H 1 noname 0.0616 54 H18 1.6735 3.5424 2.2481 H 1 noname 0.0616 55 H19 6.2398 3.6009 -8.1365 H 1 noname 0.0243 56 H20 5.4505 5.1258 -8.6056 H 1 noname 0.0243 57 H21 7.1572 5.1258 -8.1003 H 1 noname 0.0243 58 H22 8.5331 4.1052 -1.7621 H 1 noname 0.0260 59 H23 9.2380 3.2574 -3.1594 H 1 noname 0.0260 60 H24 9.1274 5.0339 -3.1594 H 1 noname 0.0260 61 H25 6.4401 5.7746 -2.5338 H 1 noname 0.0260 62 H26 7.2704 6.0998 -4.0743 H 1 noname 0.0260 63 H27 5.6563 5.3495 -4.0743 H 1 noname 0.0260 64 H28 -1.9651 3.7108 0.9522 H 1 noname 0.0294 65 H29 -1.3564 2.4263 -0.2904 H 1 noname 0.0294 66 H30 0.0002 1.5900 1.2455 H 1 noname 0.0294 67 H31 -0.5947 2.8865 2.4823 H 1 noname 0.0294 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 5 8 1 8 6 9 2 9 7 10 1 10 7 9 1 11 8 11 2 12 8 12 1 13 10 13 2 14 10 14 1 15 12 15 1 16 13 16 1 17 14 17 1 18 14 18 2 19 16 19 2 20 16 20 1 21 17 21 2 22 17 22 1 23 18 23 1 24 18 19 1 25 20 24 1 26 20 25 1 27 22 26 1 28 22 27 1 29 23 28 1 30 24 29 1 31 25 30 1 32 26 28 1 33 27 31 1 34 28 32 1 35 28 33 1 36 29 34 1 37 29 35 1 38 30 36 1 39 30 34 1 40 35 36 1 41 4 37 1 42 5 38 1 43 6 39 1 44 9 40 1 45 12 41 1 46 15 42 1 47 15 43 1 48 15 44 1 49 24 45 1 50 24 46 1 51 25 47 1 52 25 48 1 53 26 49 1 54 26 50 1 55 27 51 1 56 27 52 1 57 29 53 1 58 30 54 1 59 31 55 1 60 31 56 1 61 31 57 1 62 32 58 1 63 32 59 1 64 32 60 1 65 33 61 1 66 33 62 1 67 33 63 1 68 35 64 1 69 35 65 1 70 36 66 1 71 36 67 1 @SUBSTRUCTURE 1 noname 1