@MOLECULE 50352610 40 43 1 SMALL USER_CHARGES @ATOM 1 Br1 4.3172 -6.6168 4.7745 Br 1 noname -0.0490 2 C1 4.0798 -4.9467 3.9981 C.2 1 noname 0.0419 3 C2 3.5639 -4.8368 2.6873 C.2 1 noname 0.0563 4 C3 4.4126 -3.7772 4.7109 C.2 1 noname 0.0451 5 C4 3.5790 -5.9544 1.8053 C.2 1 noname 0.0175 6 C5 3.3045 -3.5253 2.2666 C.2 1 noname 0.0846 7 S1 3.9629 -2.5193 3.5628 S.3 1 noname -0.1823 8 N1 3.4844 -5.8852 0.4715 N.2 1 noname -0.1583 9 N2 3.8295 -7.2326 2.1072 N.3 1 noname -0.0006 10 N3 2.7200 -3.1131 1.1152 N.3 1 noname -0.1096 11 N4 3.6361 -7.0767 -0.0332 N.2 1 noname -0.1677 12 C6 3.8473 -7.9271 0.9593 C.2 1 noname -0.0063 13 C7 2.5602 -1.7418 0.8437 C.2 1 noname 0.1410 14 O1 3.1536 -0.8640 1.5068 O.2 1 noname -0.2699 15 C8 1.6175 -1.3849 -0.3110 C.3 1 noname 0.0854 16 N5 1.6101 0.0506 -0.4036 N.3 1 noname -0.1236 17 C9 2.4455 0.5023 -1.4038 C.2 1 noname 0.0952 18 C10 0.9114 0.9306 0.4366 C.2 1 noname 0.0172 19 O2 3.0050 -0.3266 -2.1537 O.2 1 noname -0.2785 20 C11 2.6828 1.8815 -1.5995 C.2 1 noname 0.0488 21 C12 1.1323 2.3567 0.2464 C.2 1 noname 0.0179 22 C13 0.0043 0.4939 1.4671 C.2 1 noname 0.0371 23 C14 2.0238 2.8030 -0.7614 C.2 1 noname 0.0030 24 C15 0.4646 3.3117 1.0476 C.2 1 noname 0.0212 25 C16 -0.6381 1.4861 2.2444 C.2 1 noname 0.0524 26 N6 -0.3854 2.8156 2.0012 N.2 1 noname -0.2188 27 C17 -1.5671 1.0994 3.3023 C.3 1 noname 0.4330 28 F1 -1.1131 1.5747 4.5054 F 1 noname -0.1645 29 F2 -2.8045 1.6280 3.0396 F 1 noname -0.1645 30 F3 -1.6560 -0.2677 3.3551 F 1 noname -0.1645 31 H1 4.8346 -3.8249 5.7148 H 1 noname 0.0752 32 H2 3.9783 -7.6058 3.0339 H 1 noname 0.1553 33 H3 2.4067 -3.8207 0.4661 H 1 noname 0.1379 34 H4 4.0063 -9.0000 0.8514 H 1 noname 0.1033 35 H5 2.0563 -1.7505 -1.2394 H 1 noname 0.0536 36 H6 0.6056 -1.6801 -0.0332 H 1 noname 0.0536 37 H7 3.3599 2.2273 -2.3805 H 1 noname 0.0675 38 H8 -0.1913 -0.5619 1.6542 H 1 noname 0.0662 39 H9 2.2051 3.8696 -0.8937 H 1 noname 0.0631 40 H10 0.5997 4.3874 0.9346 H 1 noname 0.0846 @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 6 7 1 11 8 11 1 12 9 12 1 13 10 13 1 14 11 12 2 15 13 14 2 16 13 15 1 17 15 16 1 18 16 17 1 19 16 18 1 20 17 19 2 21 17 20 1 22 18 21 2 23 18 22 1 24 20 23 2 25 21 24 1 26 21 23 1 27 22 25 2 28 24 26 2 29 25 27 1 30 25 26 1 31 27 28 1 32 27 29 1 33 27 30 1 34 4 31 1 35 9 32 1 36 10 33 1 37 12 34 1 38 15 35 1 39 15 36 1 40 20 37 1 41 22 38 1 42 23 39 1 43 24 40 1 @SUBSTRUCTURE 1 noname 1