@MOLECULE 67390313 63 68 1 SMALL USER_CHARGES @ATOM 1 F1 4.7529 6.3037 -3.0707 F 1 noname -0.1418 2 F2 6.9370 7.3755 -0.1362 F 1 noname -0.1644 3 F3 8.1781 5.9992 -1.3922 F 1 noname -0.1644 4 F4 6.6904 7.3630 -2.3614 F 1 noname -0.1644 5 O1 2.9233 4.9404 -4.0309 O.2 1 noname -0.2910 6 N1 -0.7608 0.5022 -4.3737 N.3 1 noname -0.2956 7 N2 -2.7808 -1.5009 -5.6396 N.3 1 noname -0.0024 8 N3 1.8343 3.1409 -2.9234 N.3 1 noname -0.0647 9 N4 -2.3917 -1.2154 -6.8497 N.2 1 noname -0.2874 10 N5 -1.9555 -0.5502 -1.1288 N.1 1 noname -0.1958 11 N6 -6.4615 -2.9469 -6.8535 N.2 1 noname -0.2434 12 N7 -6.1519 -5.6302 -9.8365 N.3 1 noname -0.0239 13 N8 -7.5859 -4.4174 -8.2733 N.2 1 noname -0.2222 14 N9 5.9492 4.6336 -0.1032 N.2 1 noname -0.1940 15 C1 -2.2696 -1.0027 -4.4300 C.3 1 noname 0.0941 16 C2 -2.2403 0.5154 -4.3743 C.3 1 noname 0.0244 17 C3 -0.7558 -0.9897 -4.3608 C.3 1 noname 0.0244 18 C4 -0.2672 1.1151 -3.1056 C.3 1 noname 0.0123 19 C5 1.2469 0.7291 -2.8199 C.3 1 noname -0.0241 20 C6 -0.5449 2.6599 -2.9702 C.3 1 noname -0.0241 21 C7 -2.9911 -1.5372 -3.1912 C.3 1 noname 0.0609 22 C8 2.3207 1.7700 -3.2569 C.3 1 noname 0.0076 23 C9 0.5723 3.4970 -3.6512 C.3 1 noname 0.0076 24 C10 -3.8244 -2.3261 -5.6155 C.2 1 noname -0.0441 25 C11 -2.4292 -1.0016 -2.0721 C.1 1 noname 0.0624 26 C12 -4.1245 -2.5283 -6.9492 C.2 1 noname 0.0231 27 C13 2.8830 4.2020 -3.0231 C.2 1 noname 0.0350 28 C14 -3.1969 -1.8334 -7.7206 C.2 1 noname 0.0355 29 C15 -5.2390 -3.2406 -7.4091 C.2 1 noname 0.0360 30 C16 3.8922 4.3893 -1.9190 C.2 1 noname 0.0659 31 C17 -5.1881 -4.2059 -8.4405 C.2 1 noname 0.0110 32 C18 4.8555 5.4581 -2.0873 C.2 1 noname 0.1254 33 C19 3.9432 3.5029 -0.7968 C.2 1 noname 0.0303 34 C20 -6.3970 -4.7603 -8.8480 C.2 1 noname 0.0825 35 C21 -4.1673 -4.7756 -9.1949 C.2 1 noname -0.0238 36 C22 5.9230 5.5561 -1.1399 C.2 1 noname 0.1089 37 C23 5.0262 3.6425 0.1288 C.2 1 noname 0.0135 38 C24 -7.6368 -3.5085 -7.2576 C.2 1 noname 0.0518 39 C25 -4.8202 -5.6564 -10.0567 C.2 1 noname -0.1075 40 C26 6.9477 6.5892 -1.2592 C.3 1 noname 0.4359 41 H1 -0.4338 -1.3435 -3.3814 H 1 noname 0.0454 42 H2 -0.3304 -1.4305 -5.2624 H 1 noname 0.0454 43 H3 -2.6010 0.8503 -3.4017 H 1 noname 0.0454 44 H4 -2.6693 0.9364 -5.2836 H 1 noname 0.0454 45 H5 -0.8784 0.6121 -2.3563 H 1 noname 0.0468 46 H6 -1.5060 2.8976 -3.4260 H 1 noname 0.0296 47 H7 -0.5214 2.8982 -1.9068 H 1 noname 0.0296 48 H8 1.3704 0.5024 -1.7609 H 1 noname 0.0296 49 H9 1.4630 -0.2214 -3.3077 H 1 noname 0.0296 50 H10 -4.0445 -1.2608 -3.2367 H 1 noname 0.0448 51 H11 -2.9015 -2.6230 -3.1587 H 1 noname 0.0448 52 H12 2.4842 1.6940 -4.3319 H 1 noname 0.0436 53 H13 0.3632 4.5585 -3.5181 H 1 noname 0.0436 54 H14 0.6299 3.2705 -4.7159 H 1 noname 0.0436 55 H15 3.2657 1.5523 -2.7592 H 1 noname 0.0436 56 H16 -4.2947 -2.7191 -4.8001 H 1 noname 0.0816 57 H17 -3.1426 -1.8021 -8.7386 H 1 noname 0.0863 58 H18 3.2266 2.7901 -0.6600 H 1 noname 0.0647 59 H19 -3.1662 -4.5906 -9.1317 H 1 noname 0.0644 60 H20 5.1101 3.0250 0.9362 H 1 noname 0.0839 61 H21 -8.5216 -3.2579 -6.8164 H 1 noname 0.1062 62 H22 -6.8170 -6.1518 -10.3124 H 1 noname 0.1537 63 H23 -4.3570 -6.2382 -10.7548 H 1 noname 0.0789 @BOND 1 1 32 1 2 2 40 1 3 3 40 1 4 4 40 1 5 5 27 2 6 6 16 1 7 6 17 1 8 6 18 1 9 7 9 1 10 7 15 1 11 7 24 1 12 8 22 1 13 8 23 1 14 8 27 1 15 9 28 2 16 10 25 3 17 11 29 1 18 11 38 2 19 12 34 1 20 12 39 1 21 12 62 1 22 13 34 2 23 13 38 1 24 14 36 2 25 14 37 1 26 15 16 1 27 15 17 1 28 15 21 1 29 16 43 1 30 16 44 1 31 17 41 1 32 17 42 1 33 18 19 1 34 18 20 1 35 18 45 1 36 19 22 1 37 19 48 1 38 19 49 1 39 20 23 1 40 20 46 1 41 20 47 1 42 21 25 1 43 21 50 1 44 21 51 1 45 22 52 1 46 22 55 1 47 23 53 1 48 23 54 1 49 24 26 2 50 24 56 1 51 26 28 1 52 26 29 1 53 27 30 1 54 28 57 1 55 29 31 2 56 30 32 2 57 30 33 1 58 31 34 1 59 31 35 1 60 32 36 1 61 33 37 2 62 33 58 1 63 35 39 2 64 35 59 1 65 36 40 1 66 37 60 1 67 38 61 1 68 39 63 1 @SUBSTRUCTURE 1 noname 1