@MOLECULE 70502239 73 76 1 SMALL USER_CHARGES @ATOM 1 Br1 1.5482 -2.0245 -2.1902 Br 1 noname -0.0808 2 O1 3.5806 -5.2453 -1.8222 O.3 1 noname -0.1960 3 O2 1.6186 -1.9905 1.9241 O.3 1 noname -0.3915 4 O3 4.6265 -7.6334 -0.1315 O.2 1 noname -0.2773 5 O4 6.1786 -5.2929 1.1623 O.3 1 noname -0.2014 6 O5 4.5481 -5.0468 -3.8625 O.2 1 noname -0.2532 7 O6 -3.6445 1.3451 -1.5774 O.2 1 noname -0.3034 8 O7 8.0069 -4.3161 1.9517 O.2 1 noname -0.2538 9 C1 2.2329 -4.7344 0.2411 C.3 1 noname 0.0104 10 C2 0.9207 -4.6565 -0.5905 C.3 1 noname -0.0280 11 C3 -0.0126 -3.4924 -0.0966 C.3 1 noname -0.0185 12 C4 0.6689 -2.0694 -0.4236 C.3 1 noname 0.0673 13 C5 3.0236 -5.8522 -0.5897 C.3 1 noname 0.1465 14 C6 0.4795 -6.1240 -0.7385 C.3 1 noname -0.0436 15 C7 2.9025 -3.3172 0.3459 C.3 1 noname -0.0166 16 C8 1.8176 -6.8163 -1.0427 C.3 1 noname -0.0062 17 C9 1.9574 -2.0607 0.5322 C.3 1 noname 0.0715 18 C10 -0.4158 -0.8340 -0.3655 C.3 1 noname 0.0253 19 C11 -1.5181 -3.6199 -0.4319 C.3 1 noname -0.0449 20 C12 1.9376 -5.1035 1.7465 C.3 1 noname -0.0560 21 C13 -2.2431 -2.5578 0.4170 C.3 1 noname -0.0303 22 C14 -1.8614 -1.2840 -0.1608 C.2 1 noname -0.0287 23 C15 4.2037 -6.4886 0.1356 C.2 1 noname 0.1757 24 C16 1.7545 -8.2184 -0.4319 C.3 1 noname -0.0593 25 C17 -0.1011 0.1769 0.7831 C.3 1 noname -0.0509 26 C18 -0.4087 0.0681 -1.5713 C.2 1 noname -0.0388 27 C19 -2.9197 -0.5811 -0.6085 C.2 1 noname 0.0217 28 C20 4.8674 -5.8421 1.2784 C.3 1 noname 0.1179 29 C21 -1.5176 0.6766 -2.0496 C.2 1 noname 0.0166 30 C22 4.2395 -5.8040 -2.9164 C.2 1 noname 0.1441 31 C23 -2.7200 0.5163 -1.4096 C.2 1 noname 0.0641 32 C24 4.5943 -7.2290 -3.0908 C.3 1 noname 0.0309 33 C25 6.0765 -7.5422 -2.8640 C.3 1 noname -0.0560 34 C26 6.9035 -4.8205 2.2326 C.2 1 noname 0.1420 35 C27 6.5616 -4.9117 3.6618 C.3 1 noname 0.0308 36 C28 5.7480 -3.6823 4.0711 C.3 1 noname -0.0560 37 H1 1.0777 -4.4474 -1.6534 H 1 noname 0.0313 38 H2 -0.0442 -3.6018 0.9957 H 1 noname 0.0321 39 H3 -0.1828 -6.2193 -1.5989 H 1 noname 0.0273 40 H4 0.0731 -6.4906 0.2042 H 1 noname 0.0273 41 H5 3.5530 -3.1582 -0.5141 H 1 noname 0.0300 42 H6 3.6054 -3.3370 1.1787 H 1 noname 0.0300 43 H7 1.8305 -6.9351 -2.1172 H 1 noname 0.0334 44 H8 2.5568 -1.1593 0.3445 H 1 noname 0.0615 45 H9 -1.8703 -4.6123 -0.1505 H 1 noname 0.0273 46 H10 -1.6506 -3.4560 -1.5013 H 1 noname 0.0273 47 H11 2.8755 -5.1498 2.3000 H 1 noname 0.0237 48 H12 1.2928 -4.3431 2.1872 H 1 noname 0.0237 49 H13 1.4404 -6.0724 1.7923 H 1 noname 0.0237 50 H14 -3.3208 -2.6911 0.3229 H 1 noname 0.0313 51 H15 -1.8935 -2.6796 1.4422 H 1 noname 0.0313 52 H16 0.8907 -8.7501 -0.8310 H 1 noname 0.0234 53 H17 1.6637 -8.1391 0.6514 H 1 noname 0.0234 54 H18 2.6643 -8.7646 -0.6812 H 1 noname 0.0234 55 H19 -0.8450 0.9736 0.7799 H 1 noname 0.0243 56 H20 -0.1284 -0.3419 1.7413 H 1 noname 0.0243 57 H21 0.8897 0.6044 0.6295 H 1 noname 0.0243 58 H22 0.4297 0.2802 -2.0631 H 1 noname 0.0586 59 H23 2.4389 -1.9882 2.4603 H 1 noname 0.2104 60 H24 -3.8767 -0.8398 -0.4415 H 1 noname 0.0663 61 H25 4.1994 -5.0988 1.7136 H 1 noname 0.0657 62 H26 5.0167 -6.6229 2.0241 H 1 noname 0.0657 63 H27 -1.4809 1.2470 -2.8585 H 1 noname 0.0660 64 H28 3.9875 -7.8390 -2.4217 H 1 noname 0.0369 65 H29 4.4196 -7.4895 -4.1347 H 1 noname 0.0369 66 H30 6.2494 -8.6082 -3.0119 H 1 noname 0.0236 67 H31 6.3545 -7.2668 -1.8466 H 1 noname 0.0236 68 H32 6.6803 -6.9745 -3.5720 H 1 noname 0.0236 69 H33 5.9728 -5.8120 3.8378 H 1 noname 0.0369 70 H34 7.4767 -4.9549 4.2524 H 1 noname 0.0369 71 H35 5.4949 -3.7498 5.1291 H 1 noname 0.0236 72 H36 4.8329 -3.6391 3.4805 H 1 noname 0.0236 73 H37 6.3368 -2.7820 3.8951 H 1 noname 0.0236 @BOND 1 12 1 1 2 13 2 1 3 2 30 1 4 17 3 1 5 3 59 1 6 4 23 2 7 5 28 1 8 5 34 1 9 6 30 2 10 7 31 2 11 8 34 2 12 9 10 1 13 9 13 1 14 9 15 1 15 9 20 1 16 10 11 1 17 10 14 1 18 10 37 1 19 11 12 1 20 11 19 1 21 11 38 1 22 12 17 1 23 12 18 1 24 13 16 1 25 13 23 1 26 14 16 1 27 14 39 1 28 14 40 1 29 15 17 1 30 15 41 1 31 15 42 1 32 16 24 1 33 16 43 1 34 17 44 1 35 18 22 1 36 18 25 1 37 18 26 1 38 19 21 1 39 19 45 1 40 19 46 1 41 20 47 1 42 20 48 1 43 20 49 1 44 21 22 1 45 21 50 1 46 21 51 1 47 22 27 2 48 23 28 1 49 24 52 1 50 24 53 1 51 24 54 1 52 25 55 1 53 25 56 1 54 25 57 1 55 26 29 2 56 26 58 1 57 27 31 1 58 27 60 1 59 28 61 1 60 28 62 1 61 29 31 1 62 29 63 1 63 30 32 1 64 32 33 1 65 32 64 1 66 32 65 1 67 33 66 1 68 33 67 1 69 33 68 1 70 34 35 1 71 35 36 1 72 35 69 1 73 35 70 1 74 36 71 1 75 36 72 1 76 36 73 1 @SUBSTRUCTURE 1 noname 1