@MOLECULE 50039953 45 47 1 SMALL USER_CHARGES @ATOM 1 F1 5.6336 -4.7525 0.0138 F 1 noname -0.1465 2 C1 4.4182 -4.2923 -0.0472 C.2 1 noname 0.0783 3 C2 3.3018 -5.1217 -0.3700 C.2 1 noname 0.0787 4 C3 4.1048 -2.9168 0.2049 C.2 1 noname 0.0228 5 O1 3.5052 -6.4321 -0.6227 O.3 1 noname -0.2346 6 N1 2.0217 -4.6156 -0.4297 N.2 1 noname -0.2146 7 C4 2.7692 -2.3852 0.1434 C.2 1 noname 0.0044 8 C5 3.4065 -7.1684 0.5876 C.3 1 noname 0.0441 9 C6 1.7440 -3.2974 -0.1852 C.2 1 noname 0.0025 10 N2 2.5307 -1.0596 0.3947 N.3 1 noname 0.0154 11 C7 1.5817 -0.0490 0.4858 C.2 1 noname 0.0636 12 N3 2.3470 1.0381 0.8176 N.2 1 noname -0.2443 13 C8 0.1431 0.1543 0.3409 C.2 1 noname 0.0144 14 C9 1.8720 2.3011 1.0246 C.2 1 noname 0.0213 15 C10 -0.9223 -0.7405 0.0108 C.2 1 noname 0.0827 16 C11 -0.3244 1.4924 0.5648 C.2 1 noname 0.0070 17 C12 0.4975 2.5738 0.9028 C.2 1 noname -0.0235 18 N4 -2.2270 -0.2975 -0.0656 N.2 1 noname -0.2171 19 N5 -0.7008 -2.0531 -0.2400 N.2 1 noname -0.2385 20 C13 -0.0429 3.9130 1.1174 C.3 1 noname 0.0778 21 C14 -3.2536 -1.1228 -0.3758 C.2 1 noname 0.0964 22 C15 -1.7048 -2.9150 -0.5550 C.2 1 noname 0.0686 23 O2 -0.6869 4.3589 -0.0669 O.3 1 noname -0.3885 24 C16 1.0958 4.8718 1.4708 C.3 1 noname -0.0346 25 N6 -2.9718 -2.4306 -0.6176 N.2 1 noname -0.2274 26 N7 -4.5110 -0.6644 -0.4427 N.3 1 noname -0.0771 27 C17 -1.4274 -4.3239 -0.8189 C.3 1 noname 0.0696 28 H1 4.9227 -2.2414 0.4558 H 1 noname 0.0672 29 H2 3.4246 -8.2355 0.3662 H 1 noname 0.0535 30 H3 4.2466 -6.9174 1.2351 H 1 noname 0.0535 31 H4 2.4726 -6.9174 1.0904 H 1 noname 0.0535 32 H5 0.7053 -2.9737 -0.2521 H 1 noname 0.0857 33 H6 3.4350 -0.6586 0.5984 H 1 noname 0.1358 34 H7 2.5837 3.0847 1.2847 H 1 noname 0.0843 35 H8 -1.3894 1.7045 0.4706 H 1 noname 0.0635 36 H9 -0.8090 3.8644 1.8913 H 1 noname 0.0649 37 H10 -0.9679 3.6001 -0.5836 H 1 noname 0.2108 38 H11 1.1846 4.9467 2.5546 H 1 noname 0.0260 39 H12 2.0302 4.4952 1.0548 H 1 noname 0.0260 40 H13 0.8837 5.8568 1.0548 H 1 noname 0.0260 41 H14 -4.6853 0.3302 -0.4679 H 1 noname 0.1273 42 H15 -5.2845 -1.3134 -0.4679 H 1 noname 0.1273 43 H16 -1.3225 -4.8568 0.1261 H 1 noname 0.0312 44 H17 -2.2495 -4.7553 -1.3900 H 1 noname 0.0312 45 H18 -0.5031 -4.4114 -1.3900 H 1 noname 0.0312 @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 10 11 1 12 11 12 2 13 11 13 1 14 12 14 1 15 13 15 1 16 13 16 2 17 14 17 2 18 15 18 2 19 15 19 1 20 16 17 1 21 20 17 1 22 18 21 1 23 19 22 2 24 20 23 1 25 20 24 1 26 21 25 2 27 21 26 1 28 22 27 1 29 22 25 1 30 4 28 1 31 8 29 1 32 8 30 1 33 8 31 1 34 9 32 1 35 10 33 1 36 14 34 1 37 16 35 1 38 20 36 1 39 23 37 1 40 24 38 1 41 24 39 1 42 24 40 1 43 26 41 1 44 26 42 1 45 27 43 1 46 27 44 1 47 27 45 1 @SUBSTRUCTURE 1 noname 1