@MOLECULE 59772925 44 46 1 SMALL USER_CHARGES @ATOM 1 Cl1 -3.5617 13.8571 -2.8944 Cl 1 noname -0.0748 2 F1 -4.1589 12.4467 -6.4996 F 1 noname -0.1660 3 F2 -6.0039 11.9854 -5.3184 F 1 noname -0.1660 4 F3 -4.7508 13.7634 -4.7884 F 1 noname -0.1660 5 O1 0.9919 3.0378 -0.0073 O.3 1 noname -0.2014 6 O2 -1.6047 7.9507 -2.1443 O.2 1 noname -0.2544 7 O3 0.2414 -2.4291 -2.3107 O.3 1 noname -0.2109 8 O4 2.2277 -1.3682 -2.2668 O.2 1 noname -0.2482 9 N1 -2.8506 8.1995 -3.9933 N.3 1 noname -0.1253 10 N2 -1.9628 6.1352 -3.4127 N.3 1 noname -0.1286 11 N3 -0.4403 -0.8246 -0.0719 N.2 1 noname -0.2135 12 C1 -3.0147 9.5050 -3.7397 C.2 1 noname -0.0099 13 C2 -3.9357 11.6463 -4.3420 C.2 1 noname 0.0292 14 C3 -3.7655 10.2921 -4.6051 C.2 1 noname 0.0099 15 C4 -1.2390 5.3764 -2.5785 C.2 1 noname -0.0277 16 C5 -2.4341 10.0721 -2.6113 C.2 1 noname -0.0220 17 C6 -3.3551 12.2135 -3.2136 C.2 1 noname 0.0216 18 C7 0.2627 3.8022 -0.8478 C.2 1 noname 0.0054 19 C8 -2.6043 11.4264 -2.3483 C.2 1 noname -0.0118 20 C9 -0.1898 5.9389 -1.8608 C.2 1 noname -0.0222 21 C10 -1.5373 4.0269 -2.4308 C.2 1 noname -0.0222 22 C11 -2.1268 7.4407 -3.1591 C.2 1 noname 0.1198 23 C12 0.5610 5.1518 -0.9955 C.2 1 noname -0.0153 24 C13 -0.7865 3.2398 -1.5654 C.2 1 noname -0.0153 25 C14 -4.7244 12.4731 -5.2510 C.3 1 noname 0.4176 26 C15 0.5226 1.7721 -0.0285 C.2 1 noname 0.0409 27 C16 1.0699 0.8482 -0.9739 C.2 1 noname 0.0592 28 C17 -0.5050 1.4010 0.8953 C.2 1 noname 0.0291 29 C18 0.5544 -0.4916 -0.9768 C.2 1 noname 0.0639 30 C19 -0.9874 0.0496 0.8532 C.2 1 noname 0.0239 31 C20 1.0441 -1.4369 -1.8706 C.2 1 noname 0.1141 32 H1 -4.1916 9.8759 -5.4332 H 1 noname 0.0646 33 H2 -1.8831 9.4946 -1.9763 H 1 noname 0.0639 34 H3 -3.2558 7.8037 -4.7808 H 1 noname 0.1385 35 H4 -2.1782 11.8425 -1.5202 H 1 noname 0.0638 36 H5 -2.3680 5.7394 -4.2002 H 1 noname 0.1385 37 H6 0.0291 6.9292 -1.9692 H 1 noname 0.0640 38 H7 -2.3072 3.6141 -2.9574 H 1 noname 0.0640 39 H8 1.3309 5.5645 -0.4689 H 1 noname 0.0650 40 H9 -1.0054 2.2495 -1.4570 H 1 noname 0.0650 41 H10 1.8023 1.1322 -1.6245 H 1 noname 0.0675 42 H11 -0.8824 2.0745 1.5619 H 1 noname 0.0666 43 H12 -1.7192 -0.2611 1.4923 H 1 noname 0.0840 44 H13 0.6243 -3.2981 -2.5529 H 1 noname 0.2217 @BOND 1 1 17 1 2 2 25 1 3 3 25 1 4 4 25 1 5 5 18 1 6 5 26 1 7 6 22 2 8 7 31 1 9 7 44 1 10 8 31 2 11 9 12 1 12 9 22 1 13 9 34 1 14 10 15 1 15 10 22 1 16 10 36 1 17 11 29 2 18 11 30 1 19 12 14 2 20 12 16 1 21 13 14 1 22 13 17 2 23 13 25 1 24 14 32 1 25 15 20 2 26 15 21 1 27 16 19 2 28 16 33 1 29 17 19 1 30 18 23 2 31 18 24 1 32 19 35 1 33 20 23 1 34 20 37 1 35 21 24 2 36 21 38 1 37 23 39 1 38 24 40 1 39 26 27 2 40 26 28 1 41 27 29 1 42 27 41 1 43 28 30 2 44 28 42 1 45 29 31 1 46 30 43 1 @SUBSTRUCTURE 1 noname 1