@MOLECULE 116079 73 77 1 SMALL USER_CHARGES @ATOM 1 F1 1.7576 -1.9792 -0.3099 F 1 noname -0.1435 2 C1 1.7523 -0.7142 -0.8384 C.3 1 noname 0.5273 3 F2 2.2740 -0.7461 -2.1058 F 1 noname -0.1435 4 F3 2.5122 0.1128 -0.0521 F 1 noname -0.1435 5 O1 0.4192 -0.2273 -0.8874 O.3 1 noname -0.2022 6 C2 0.4139 1.0183 -1.4078 C.2 1 noname 0.0524 7 C3 0.2810 1.2272 -2.8127 C.2 1 noname 0.0347 8 C4 0.5406 2.1605 -0.5729 C.2 1 noname 0.0201 9 C5 0.1137 0.0575 -3.6959 C.2 1 noname 0.0285 10 C6 0.3112 2.5216 -3.4100 C.2 1 noname 0.0007 11 C7 0.5471 3.4865 -1.1373 C.2 1 noname -0.0030 12 O2 1.1234 -0.5174 -4.1568 O.2 1 noname -0.2920 13 N1 -1.2520 -0.4499 -4.0474 N.3 1 noname -0.0654 14 C8 0.4332 3.6608 -2.5673 C.2 1 noname -0.0231 15 C9 0.6475 4.6399 -0.2710 C.2 1 noname 0.0476 16 C10 -1.2578 -1.1067 -5.3844 C.3 1 noname 0.0076 17 C11 -2.4903 0.3586 -3.7913 C.3 1 noname 0.0076 18 N2 0.0061 5.7681 -0.7355 N.2 1 noname -0.2224 19 C12 1.3263 4.7045 0.9951 C.2 1 noname 0.0405 20 C13 -1.3931 -0.1095 -6.5710 C.3 1 noname -0.0241 21 C14 -2.7573 1.4738 -4.8382 C.3 1 noname -0.0241 22 C15 -0.0300 6.9564 -0.0720 C.2 1 noname 0.0454 23 C16 2.0085 3.7543 1.6166 C.1 1 noname -0.0101 24 C17 1.2732 5.9408 1.6650 C.2 1 noname 0.0369 25 C18 -2.3360 1.1281 -6.3142 C.3 1 noname 0.0123 26 N3 0.6158 7.0046 1.1306 N.2 1 noname -0.2311 27 C19 2.6344 2.9109 2.2117 C.1 1 noname -0.0269 28 C20 1.9363 6.0841 2.9578 C.3 1 noname 0.0467 29 N4 -1.8094 2.3768 -6.9573 N.3 1 noname -0.2956 30 C21 3.3222 1.9711 2.8558 C.2 1 noname -0.0258 31 C22 3.0006 7.1794 2.8664 C.3 1 noname -0.0597 32 C23 -2.0284 2.4273 -8.4470 C.3 1 noname 0.0222 33 C24 -0.5376 2.9650 -6.3905 C.3 1 noname 0.0222 34 C25 3.3844 0.6442 2.3267 C.2 1 noname 0.0129 35 C26 4.0124 2.2562 4.0792 C.2 1 noname -0.0243 36 C27 -0.8898 3.1484 -9.2321 C.3 1 noname 0.0595 37 C28 0.6864 2.6261 -7.2743 C.3 1 noname 0.0595 38 N5 4.1143 -0.2927 3.0355 N.2 1 noname -0.2633 39 C29 4.7595 1.2740 4.7936 C.2 1 noname -0.0315 40 O3 0.4505 2.8814 -8.6946 O.3 1 noname -0.3786 41 C30 4.7805 -0.0258 4.2126 C.2 1 noname 0.0173 42 N6 5.4602 -1.0074 4.8209 N.3 1 noname -0.1209 43 H1 0.6330 2.0191 0.5039 H 1 noname 0.0657 44 H2 0.2424 2.6381 -4.4916 H 1 noname 0.0631 45 H3 0.4392 4.6558 -3.0122 H 1 noname 0.0629 46 H4 -0.2756 -1.5703 -5.4757 H 1 noname 0.0436 47 H5 -2.1552 -1.7253 -5.3915 H 1 noname 0.0436 48 H6 -3.3140 -0.3496 -3.8803 H 1 noname 0.0436 49 H7 -2.3067 0.8648 -2.8436 H 1 noname 0.0436 50 H8 -0.3945 0.3039 -6.7123 H 1 noname 0.0296 51 H9 -1.8651 -0.6797 -7.3711 H 1 noname 0.0296 52 H10 -3.8405 1.5931 -4.8597 H 1 noname 0.0296 53 H11 -2.1231 2.3075 -4.5367 H 1 noname 0.0296 54 H12 -0.5483 7.8232 -0.4819 H 1 noname 0.1061 55 H13 -3.2513 0.8167 -6.8174 H 1 noname 0.0468 56 H14 1.1691 6.4277 3.6517 H 1 noname 0.0329 57 H15 2.4502 5.1398 3.1374 H 1 noname 0.0329 58 H16 3.2961 7.4836 3.8706 H 1 noname 0.0234 59 H17 3.8703 6.7973 2.3318 H 1 noname 0.0234 60 H18 2.5937 8.0378 2.3318 H 1 noname 0.0234 61 H19 -2.0164 1.3868 -8.7717 H 1 noname 0.0454 62 H20 -2.9265 3.0300 -8.5821 H 1 noname 0.0454 63 H21 -0.6647 4.0468 -6.4307 H 1 noname 0.0454 64 H22 -0.3804 2.4700 -5.4322 H 1 noname 0.0454 65 H23 2.8857 0.3530 1.4023 H 1 noname 0.0853 66 H24 3.9671 3.2667 4.4852 H 1 noname 0.0637 67 H25 -0.8759 2.7247 -10.2362 H 1 noname 0.0579 68 H26 -1.0358 4.2198 -9.0947 H 1 noname 0.0579 69 H27 1.4844 3.3134 -6.9933 H 1 noname 0.0579 70 H28 0.8441 1.5499 -7.2039 H 1 noname 0.0579 71 H29 5.2806 1.5019 5.7235 H 1 noname 0.0656 72 H30 4.9973 -1.8753 5.0502 H 1 noname 0.1257 73 H31 6.4355 -0.8795 5.0502 H 1 noname 0.1257 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 5 6 1 6 6 7 2 7 6 8 1 8 7 9 1 9 7 10 1 10 8 11 2 11 9 12 2 12 9 13 1 13 10 14 2 14 11 15 1 15 11 14 1 16 13 16 1 17 13 17 1 18 15 18 2 19 15 19 1 20 16 20 1 21 17 21 1 22 18 22 1 23 19 23 1 24 19 24 2 25 20 25 1 26 21 25 1 27 22 26 2 28 23 27 3 29 24 28 1 30 24 26 1 31 25 29 1 32 27 30 1 33 28 31 1 34 29 32 1 35 29 33 1 36 30 34 2 37 30 35 1 38 32 36 1 39 33 37 1 40 34 38 1 41 35 39 2 42 36 40 1 43 37 40 1 44 38 41 2 45 39 41 1 46 41 42 1 47 8 43 1 48 10 44 1 49 14 45 1 50 16 46 1 51 16 47 1 52 17 48 1 53 17 49 1 54 20 50 1 55 20 51 1 56 21 52 1 57 21 53 1 58 22 54 1 59 25 55 1 60 28 56 1 61 28 57 1 62 31 58 1 63 31 59 1 64 31 60 1 65 32 61 1 66 32 62 1 67 33 63 1 68 33 64 1 69 34 65 1 70 35 66 1 71 36 67 1 72 36 68 1 73 37 69 1 74 37 70 1 75 39 71 1 76 42 72 1 77 42 73 1 @SUBSTRUCTURE 1 noname 1