@MOLECULE DB01012 48 50 1 SMALL USER_CHARGES @ATOM 1 F1 11.6547 -2.4862 4.5082 F 1 noname -0.1661 2 C1 11.2297 -3.1612 3.3931 C.3 1 noname 0.4161 3 F2 10.8146 -4.4181 3.7502 F 1 noname -0.1661 4 F3 12.2624 -3.2585 2.4966 F 1 noname -0.1661 5 C2 10.1195 -2.4378 2.7800 C.2 1 noname -0.0118 6 C3 8.8126 -2.7170 3.1622 C.2 1 noname -0.0307 7 C4 10.3695 -1.4700 1.8141 C.2 1 noname -0.0351 8 C5 7.7556 -2.0283 2.5786 C.2 1 noname -0.0483 9 C6 9.3125 -0.7814 1.2305 C.2 1 noname -0.0539 10 C7 8.0056 -1.0605 1.6127 C.2 1 noname -0.0626 11 C8 6.3829 -2.3216 2.9801 C.3 1 noname 0.0071 12 C9 5.4198 -1.4315 2.1919 C.3 1 noname -0.0366 13 C10 3.9813 -1.7388 2.6126 C.3 1 noname -0.0039 14 N1 3.0610 -0.8883 1.8594 N.3 1 noname -0.3101 15 C11 1.6864 -1.1819 2.2615 C.3 1 noname 0.0298 16 C12 0.7674 -0.3326 1.5093 C.2 1 noname -0.0334 17 C13 1.3738 -2.6517 1.9737 C.3 1 noname -0.0455 18 C14 0.4021 0.9112 2.0111 C.2 1 noname -0.0333 19 C15 0.2578 -0.7677 0.2915 C.2 1 noname -0.0471 20 C16 -0.4728 1.7198 1.2950 C.2 1 noname -0.0386 21 C17 0.9117 1.3463 3.2289 C.2 1 noname -0.0450 22 C18 -0.6171 0.0409 -0.4246 C.2 1 noname -0.0540 23 C19 -0.9824 1.2847 0.0772 C.2 1 noname -0.0468 24 C20 -0.8381 2.9635 1.7967 C.2 1 noname -0.0472 25 C21 0.5464 2.5900 3.7306 C.2 1 noname -0.0565 26 C22 -0.3285 3.3987 3.0146 C.2 1 noname -0.0569 27 H1 8.6166 -3.4759 3.9197 H 1 noname 0.0631 28 H2 11.3944 -1.2511 1.5144 H 1 noname 0.0628 29 H3 9.5085 -0.0224 0.4730 H 1 noname 0.0622 30 H4 7.1768 -0.5205 1.1550 H 1 noname 0.0625 31 H5 6.1970 -3.3532 2.6812 H 1 noname 0.0316 32 H6 6.3102 -2.0367 4.0296 H 1 noname 0.0316 33 H7 5.6231 -0.4039 2.4931 H 1 noname 0.0283 34 H8 5.5100 -1.7204 1.1447 H 1 noname 0.0283 35 H9 3.7613 -2.7621 2.3085 H 1 noname 0.0428 36 H10 3.8744 -1.4456 3.6570 H 1 noname 0.0428 37 H11 3.3329 -0.2038 1.1683 H 1 noname 0.1228 38 H12 1.5815 -0.9421 3.3195 H 1 noname 0.0513 39 H13 1.2593 -3.1898 2.9146 H 1 noname 0.0250 40 H14 0.4491 -2.7211 1.4007 H 1 noname 0.0250 41 H15 2.1901 -3.0914 1.4007 H 1 noname 0.0250 42 H16 0.5443 -1.7430 -0.1019 H 1 noname 0.0626 43 H17 1.5978 0.7122 3.7904 H 1 noname 0.0629 44 H18 -1.0167 -0.3003 -1.3795 H 1 noname 0.0622 45 H19 -1.6685 1.9187 -0.4843 H 1 noname 0.0629 46 H20 -1.5242 3.5976 1.2352 H 1 noname 0.0629 47 H21 0.9460 2.9313 4.6856 H 1 noname 0.0622 48 H22 -0.6150 4.3740 3.4080 H 1 noname 0.0622 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 5 6 2 6 5 7 1 7 6 8 1 8 7 9 2 9 8 10 2 10 8 11 1 11 9 10 1 12 11 12 1 13 12 13 1 14 13 14 1 15 15 14 1 16 15 16 1 17 15 17 1 18 16 18 1 19 16 19 2 20 18 20 1 21 18 21 2 22 19 22 1 23 20 23 1 24 20 24 2 25 21 25 1 26 22 23 2 27 24 26 1 28 25 26 2 29 6 27 1 30 7 28 1 31 9 29 1 32 10 30 1 33 11 31 1 34 11 32 1 35 12 33 1 36 12 34 1 37 13 35 1 38 13 36 1 39 14 37 1 40 15 38 1 41 17 39 1 42 17 40 1 43 17 41 1 44 19 42 1 45 21 43 1 46 22 44 1 47 23 45 1 48 24 46 1 49 25 47 1 50 26 48 1 @SUBSTRUCTURE 1 noname 1