@MOLECULE 116069 63 66 1 SMALL USER_CHARGES @ATOM 1 F1 3.0161 -1.1377 2.8174 F 1 noname -0.1548 2 C1 1.7938 -0.7536 3.0434 C.2 1 noname 0.0795 3 C2 1.4455 -0.0903 4.2534 C.2 1 noname 0.0913 4 C3 0.7680 -0.9831 2.0915 C.2 1 noname 0.0265 5 C4 0.1103 0.3201 4.5755 C.2 1 noname 0.0795 6 C5 2.5628 0.1501 5.1850 C.2 1 noname 0.0475 7 C6 -0.5805 -0.5695 2.3450 C.2 1 noname 0.0121 8 F2 -0.1640 0.8874 5.7137 F 1 noname -0.1548 9 C7 -0.9075 0.0843 3.6031 C.2 1 noname 0.0265 10 O1 2.9600 -0.7812 5.9180 O.2 1 noname -0.2879 11 N1 3.2319 1.4883 5.2710 N.3 1 noname -0.0621 12 C8 -1.5893 -0.7829 1.3259 C.2 1 noname 0.0478 13 C9 3.5575 1.8170 6.6915 C.3 1 noname 0.0088 14 C10 2.7026 2.6695 4.5057 C.3 1 noname 0.0088 15 N2 -2.6070 0.1396 1.3281 N.2 1 noname -0.2213 16 C11 -1.6127 -1.8345 0.3353 C.2 1 noname 0.0415 17 C12 2.3013 2.2977 7.4849 C.3 1 noname -0.0110 18 C13 1.4514 3.3364 5.1592 C.3 1 noname -0.0110 19 C14 -3.6633 0.1214 0.4634 C.2 1 noname 0.0456 20 C15 -0.7440 -2.8163 0.1403 C.1 1 noname -0.0099 21 C16 -2.7119 -1.8346 -0.5406 C.2 1 noname 0.0371 22 C17 1.5440 3.4252 6.7171 C.3 1 noname 0.0645 23 N3 -3.6842 -0.8857 -0.4568 N.2 1 noname -0.2300 24 C18 0.0245 -3.7227 -0.0699 C.1 1 noname -0.0268 25 C19 -2.8129 -2.8738 -1.5611 C.3 1 noname 0.0467 26 O2 0.2409 3.5754 7.2610 O.3 1 noname -0.3899 27 C20 2.3707 4.6859 6.9784 C.3 1 noname -0.0360 28 C21 0.8812 -4.7176 -0.2873 C.2 1 noname -0.0250 29 C22 -4.1027 -3.6699 -1.3523 C.3 1 noname -0.0597 30 C23 2.1345 -4.7447 0.4004 C.2 1 noname 0.0133 31 C24 0.5764 -5.7798 -1.2032 C.2 1 noname -0.0239 32 N4 2.9854 -5.8015 0.1395 N.2 1 noname -0.2618 33 C25 1.4705 -6.8611 -1.4569 C.2 1 noname -0.0301 34 C26 2.6993 -6.8271 -0.7405 C.2 1 noname 0.0185 35 N5 3.5947 -7.8073 -0.9225 N.3 1 noname -0.1129 36 C27 4.7999 -7.2588 -1.4072 C.3 1 noname -0.0101 37 H1 1.0185 -1.4825 1.1556 H 1 noname 0.0660 38 H2 -1.9275 0.4015 3.8199 H 1 noname 0.0660 39 H3 3.8779 0.8768 7.1402 H 1 noname 0.0436 40 H4 4.2463 2.6604 6.6429 H 1 noname 0.0436 41 H5 3.5016 3.4102 4.5381 H 1 noname 0.0436 42 H6 2.3740 2.2639 3.5488 H 1 noname 0.0436 43 H7 1.6216 1.4468 7.5303 H 1 noname 0.0309 44 H8 2.6725 2.7485 8.4053 H 1 noname 0.0309 45 H9 1.4382 4.3653 4.7998 H 1 noname 0.0309 46 H10 0.6127 2.6737 4.9454 H 1 noname 0.0309 47 H11 -4.4509 0.8737 0.5056 H 1 noname 0.1061 48 H12 -2.8993 -2.3510 -2.5137 H 1 noname 0.0329 49 H13 -1.9764 -3.5499 -1.3843 H 1 noname 0.0329 50 H14 0.2917 3.5696 8.2196 H 1 noname 0.2108 51 H15 2.4708 4.8385 8.0530 H 1 noname 0.0259 52 H16 3.3594 4.5706 6.5342 H 1 noname 0.0259 53 H17 1.8709 5.5467 6.5342 H 1 noname 0.0259 54 H18 -4.2896 -3.7854 -0.2847 H 1 noname 0.0234 55 H19 -4.9361 -3.1385 -1.8118 H 1 noname 0.0234 56 H20 -4.0011 -4.6532 -1.8118 H 1 noname 0.0234 57 H21 2.4355 -3.9742 1.1102 H 1 noname 0.0853 58 H22 -0.3777 -5.7645 -1.7302 H 1 noname 0.0637 59 H23 1.2299 -7.6632 -2.1546 H 1 noname 0.0656 60 H24 3.3978 -8.7790 -0.7302 H 1 noname 0.1292 61 H25 5.4319 -6.9711 -0.5671 H 1 noname 0.0396 62 H26 5.3183 -8.0007 -2.0146 H 1 noname 0.0396 63 H27 4.5810 -6.3806 -2.0146 H 1 noname 0.0396 @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 5 9 2 9 6 10 2 10 6 11 1 11 7 12 1 12 7 9 1 13 11 13 1 14 11 14 1 15 12 15 2 16 12 16 1 17 13 17 1 18 14 18 1 19 15 19 1 20 16 20 1 21 16 21 2 22 17 22 1 23 18 22 1 24 19 23 2 25 20 24 3 26 21 25 1 27 21 23 1 28 22 26 1 29 22 27 1 30 24 28 1 31 25 29 1 32 28 30 2 33 28 31 1 34 30 32 1 35 31 33 2 36 32 34 2 37 33 34 1 38 34 35 1 39 35 36 1 40 4 37 1 41 9 38 1 42 13 39 1 43 13 40 1 44 14 41 1 45 14 42 1 46 17 43 1 47 17 44 1 48 18 45 1 49 18 46 1 50 19 47 1 51 25 48 1 52 25 49 1 53 26 50 1 54 27 51 1 55 27 52 1 56 27 53 1 57 29 54 1 58 29 55 1 59 29 56 1 60 30 57 1 61 31 58 1 62 33 59 1 63 35 60 1 64 36 61 1 65 36 62 1 66 36 63 1 @SUBSTRUCTURE 1 noname 1