@MOLECULE 178422 67 71 1 SMALL USER_CHARGES @ATOM 1 F1 3.7508 5.2629 4.3861 F 1 noname -0.1580 2 C1 4.0470 5.4634 3.1352 C.2 1 noname 0.0539 3 C2 5.1198 6.2800 2.7972 C.2 1 noname 0.0417 4 C3 3.2906 4.8608 2.1368 C.2 1 noname 0.0296 5 N1 5.8489 6.8609 3.7598 N.3 1 noname -0.1228 6 C4 5.4362 6.4942 1.4608 C.2 1 noname -0.0114 7 C5 3.6070 5.0750 0.8003 C.2 1 noname -0.0140 8 C6 6.4400 8.0417 3.5321 C.2 1 noname 0.0391 9 C7 4.6798 5.8917 0.4623 C.2 1 noname -0.0241 10 C8 2.8506 4.4724 -0.1982 C.2 1 noname 0.0741 11 O1 7.1202 8.5836 4.4300 O.2 1 noname -0.2746 12 N2 6.3020 8.6417 2.3419 N.3 1 noname -0.0605 13 N3 2.2418 3.2695 0.0174 N.2 1 noname -0.2341 14 C9 2.6950 5.0898 -1.4558 C.2 1 noname 0.0434 15 C10 6.9239 9.8842 2.1024 C.3 1 noname -0.0076 16 C11 1.5009 2.6256 -0.9257 C.2 1 noname 0.1044 17 C12 3.3523 6.4067 -1.6717 C.2 1 noname 0.0385 18 C13 1.9525 4.3903 -2.4582 C.2 1 noname 0.1078 19 N4 1.3623 3.1906 -2.1656 N.2 1 noname -0.2053 20 N5 0.8456 1.4588 -0.6042 N.3 1 noname -0.0489 21 O2 4.5586 6.6168 -1.4206 O.2 1 noname -0.2883 22 N6 2.4392 7.4535 -2.2154 N.3 1 noname -0.0608 23 O3 1.7970 4.8373 -3.7581 O.3 1 noname -0.2253 24 C14 -0.2043 1.4640 0.3689 C.3 1 noname 0.0412 25 C15 0.9069 0.1711 -1.2535 C.3 1 noname 0.0412 26 C16 2.1029 7.2802 -3.6526 C.3 1 noname 0.0353 27 C17 1.9388 8.5151 -1.4339 C.3 1 noname 0.0034 28 C18 1.1202 6.1060 -3.8885 C.3 1 noname 0.0843 29 C19 0.2467 0.5190 1.5520 C.3 1 noname 0.0628 30 C20 -1.3299 0.8730 -0.5260 C.3 1 noname -0.0332 31 C21 1.3777 -0.9048 -0.1870 C.3 1 noname 0.0628 32 C22 -0.5981 0.0091 -1.5927 C.3 1 noname -0.0332 33 C23 0.6178 8.0937 -0.7872 C.3 1 noname -0.0519 34 C24 0.5161 6.2202 -5.2896 C.3 1 noname -0.0342 35 C25 0.0597 6.1716 -2.7877 C.3 1 noname -0.0342 36 O4 0.5745 -0.8182 1.0447 O.3 1 noname -0.3780 37 H1 2.4493 4.2204 2.4018 H 1 noname 0.0660 38 H2 5.9530 6.4087 4.6569 H 1 noname 0.1386 39 H3 6.2774 7.1346 1.1957 H 1 noname 0.0640 40 H4 4.9279 6.0596 -0.5857 H 1 noname 0.0630 41 H5 5.7442 8.1702 1.6443 H 1 noname 0.1320 42 H6 7.1624 10.3605 3.0534 H 1 noname 0.0397 43 H7 7.8410 9.7280 1.5343 H 1 noname 0.0397 44 H8 6.2493 10.5247 1.5343 H 1 noname 0.0397 45 H9 -0.4410 2.4363 0.8010 H 1 noname 0.0496 46 H10 1.5854 0.1402 -2.1060 H 1 noname 0.0496 47 H11 1.5815 8.1932 -3.9401 H 1 noname 0.0465 48 H12 3.0407 7.0119 -4.1391 H 1 noname 0.0465 49 H13 2.6733 8.6614 -0.6419 H 1 noname 0.0433 50 H14 1.7304 9.3194 -2.1393 H 1 noname 0.0433 51 H15 1.1814 0.9099 1.9541 H 1 noname 0.0583 52 H16 -0.6108 0.3738 2.2090 H 1 noname 0.0583 53 H17 -1.9246 0.2007 0.0924 H 1 noname 0.0284 54 H18 -1.8091 1.7031 -1.0452 H 1 noname 0.0284 55 H19 1.1646 -1.8926 -0.5956 H 1 noname 0.0583 56 H20 2.3924 -0.6484 0.1176 H 1 noname 0.0583 57 H21 -0.7708 0.4640 -2.5680 H 1 noname 0.0284 58 H22 -0.8680 -1.0331 -1.4220 H 1 noname 0.0284 59 H23 0.7178 8.1256 0.2977 H 1 noname 0.0243 60 H24 -0.1733 8.7755 -1.0993 H 1 noname 0.0243 61 H25 0.3676 7.0797 -1.0993 H 1 noname 0.0243 62 H26 0.3423 5.2225 -5.6927 H 1 noname 0.0260 63 H27 -0.4294 6.7597 -5.2347 H 1 noname 0.0260 64 H28 1.2051 6.7597 -5.9394 H 1 noname 0.0260 65 H29 -0.2228 5.1605 -2.4945 H 1 noname 0.0260 66 H30 0.4641 6.7006 -1.9246 H 1 noname 0.0260 67 H31 -0.8178 6.7006 -3.1596 H 1 noname 0.0260 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 5 8 1 8 6 9 2 9 7 10 1 10 7 9 1 11 8 11 2 12 8 12 1 13 10 13 2 14 10 14 1 15 12 15 1 16 13 16 1 17 14 17 1 18 14 18 2 19 16 19 2 20 16 20 1 21 17 21 2 22 17 22 1 23 18 23 1 24 18 19 1 25 20 24 1 26 20 25 1 27 22 26 1 28 22 27 1 29 23 28 1 30 24 29 1 31 24 30 1 32 25 31 1 33 25 32 1 34 26 28 1 35 27 33 1 36 28 34 1 37 28 35 1 38 29 36 1 39 30 32 1 40 31 36 1 41 4 37 1 42 5 38 1 43 6 39 1 44 9 40 1 45 12 41 1 46 15 42 1 47 15 43 1 48 15 44 1 49 24 45 1 50 25 46 1 51 26 47 1 52 26 48 1 53 27 49 1 54 27 50 1 55 29 51 1 56 29 52 1 57 30 53 1 58 30 54 1 59 31 55 1 60 31 56 1 61 32 57 1 62 32 58 1 63 33 59 1 64 33 60 1 65 33 61 1 66 34 62 1 67 34 63 1 68 34 64 1 69 35 65 1 70 35 66 1 71 35 67 1 @SUBSTRUCTURE 1 noname 1