@MOLECULE 174502 75 79 1 SMALL USER_CHARGES @ATOM 1 F1 6.1061 3.6897 3.0479 F 1 noname -0.1625 2 C1 4.9458 3.1103 2.9451 C.2 1 noname 0.0406 3 C2 4.2515 3.1981 1.6974 C.2 1 noname 0.0124 4 C3 4.4295 2.4184 4.0850 C.2 1 noname 0.0025 5 C4 2.9770 2.5682 1.5936 C.2 1 noname -0.0078 6 C5 4.8315 3.9119 0.5635 C.3 1 noname 0.0261 7 C6 3.1575 1.7899 3.9606 C.2 1 noname -0.0158 8 C7 2.4111 1.8636 2.7209 C.2 1 noname -0.0301 9 N1 6.1068 3.2960 0.2005 N.3 1 noname -0.2996 10 C8 1.1108 1.2914 2.5727 C.2 1 noname 0.0302 11 C9 6.6875 4.0108 -0.9350 C.3 1 noname 0.0218 12 C10 5.8862 1.8978 -0.1651 C.3 1 noname -0.0129 13 N2 0.6679 0.8853 1.3279 N.2 1 noname -0.2035 14 C11 0.2142 1.1809 3.6872 C.2 1 noname -0.0094 15 C12 8.0221 3.3663 -1.3148 C.3 1 noname 0.0590 16 C13 -0.5746 0.3924 1.0805 C.2 1 noname 0.0514 17 C14 -1.0616 0.6576 3.4915 C.2 1 noname -0.0134 18 O1 8.5861 4.0606 -2.4176 O.3 1 noname -0.3832 19 N3 -0.9961 0.0728 -0.1826 N.2 1 noname -0.2299 20 C15 -1.4540 0.2565 2.1878 C.2 1 noname -0.0109 21 C16 9.8248 3.4624 -2.7702 C.3 1 noname 0.0356 22 C17 -2.2554 -0.4108 -0.4289 C.2 1 noname 0.0954 23 C18 -2.7276 -0.2550 1.8932 C.2 1 noname 0.0567 24 N4 -3.0643 -0.5652 0.6335 N.2 1 noname -0.2366 25 N5 -2.8242 -0.7303 -1.6343 N.3 1 noname -0.0528 26 N6 -3.7173 -0.3550 2.7533 N.3 1 noname -0.0852 27 C19 -2.6685 0.1743 -2.7598 C.3 1 noname 0.0380 28 C20 -3.7285 -1.8781 -1.7162 C.3 1 noname 0.0299 29 C21 -3.8920 -1.5497 3.5220 C.3 1 noname 0.0365 30 C22 -4.6680 0.7036 2.6781 C.3 1 noname 0.0284 31 C23 -4.0215 0.4376 -3.4992 C.3 1 noname 0.0625 32 C24 -1.6698 -0.3566 -3.8011 C.3 1 noname -0.0468 33 C25 -5.1369 -1.4263 -2.2056 C.3 1 noname 0.0600 34 C26 -5.4115 -1.8651 3.7696 C.3 1 noname 0.0625 35 C27 -3.1764 -1.4005 4.8661 C.3 1 noname -0.0469 36 C28 -6.0250 0.0630 2.2297 C.3 1 noname 0.0599 37 O2 -5.2005 -0.1045 -2.8279 O.3 1 noname -0.3783 38 O3 -6.3560 -1.2409 2.8310 O.3 1 noname -0.3783 39 H1 4.9883 2.3714 5.0197 H 1 noname 0.0653 40 H2 2.4340 2.6255 0.6502 H 1 noname 0.0634 41 H3 4.1577 3.7619 -0.2801 H 1 noname 0.0482 42 H4 5.0559 4.9211 0.9089 H 1 noname 0.0482 43 H5 2.7537 1.2505 4.8175 H 1 noname 0.0630 44 H6 6.0007 3.8599 -1.7678 H 1 noname 0.0454 45 H7 6.8988 5.0191 -0.5787 H 1 noname 0.0454 46 H8 5.7913 1.2965 0.7391 H 1 noname 0.0394 47 H9 4.9722 1.8159 -0.7534 H 1 noname 0.0394 48 H10 6.7305 1.5385 -0.7534 H 1 noname 0.0394 49 H11 0.5044 1.4966 4.6893 H 1 noname 0.0645 50 H12 8.7174 3.5181 -0.4892 H 1 noname 0.0579 51 H13 7.8193 2.3589 -1.6783 H 1 noname 0.0579 52 H14 -1.7386 0.5640 4.3406 H 1 noname 0.0632 53 H15 10.3715 3.1984 -1.8649 H 1 noname 0.0529 54 H16 9.6399 2.5634 -3.3581 H 1 noname 0.0529 55 H17 10.4139 4.1662 -3.3581 H 1 noname 0.0529 56 H18 -2.2817 1.0639 -2.2626 H 1 noname 0.0493 57 H19 -3.3048 -2.5278 -2.4821 H 1 noname 0.0459 58 H20 -3.8337 -2.2387 -0.6930 H 1 noname 0.0459 59 H21 -3.4220 -2.3175 2.9074 H 1 noname 0.0492 60 H22 -4.7751 1.0787 3.6959 H 1 noname 0.0459 61 H23 -4.3130 1.3652 1.8879 H 1 noname 0.0459 62 H24 -4.1815 1.5157 -3.4951 H 1 noname 0.0582 63 H25 -3.9776 -0.1033 -4.4445 H 1 noname 0.0582 64 H26 -0.8191 -0.8087 -3.2911 H 1 noname 0.0247 65 H27 -2.1587 -1.1045 -4.4252 H 1 noname 0.0247 66 H28 -1.3233 0.4672 -4.4252 H 1 noname 0.0247 67 H29 -5.4247 -2.1104 -3.0039 H 1 noname 0.0580 68 H30 -5.7612 -1.3324 -1.3170 H 1 noname 0.0580 69 H31 -5.5410 -2.9346 3.6034 H 1 noname 0.0582 70 H32 -5.6693 -1.4283 4.7344 H 1 noname 0.0582 71 H33 -2.9594 -2.3878 5.2737 H 1 noname 0.0247 72 H34 -2.2445 -0.8537 4.7228 H 1 noname 0.0247 73 H35 -3.8157 -0.8537 5.5592 H 1 noname 0.0247 74 H36 -6.8139 0.7266 2.5838 H 1 noname 0.0580 75 H37 -5.9304 -0.1518 1.1653 H 1 noname 0.0580 @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 2 8 6 9 1 9 7 8 1 10 8 10 1 11 9 11 1 12 9 12 1 13 10 13 2 14 10 14 1 15 11 15 1 16 13 16 1 17 14 17 2 18 15 18 1 19 16 19 2 20 16 20 1 21 17 20 1 22 18 21 1 23 19 22 1 24 20 23 2 25 22 24 2 26 22 25 1 27 23 26 1 28 23 24 1 29 27 25 1 30 25 28 1 31 29 26 1 32 26 30 1 33 27 31 1 34 27 32 1 35 28 33 1 36 29 34 1 37 29 35 1 38 30 36 1 39 31 37 1 40 33 37 1 41 34 38 1 42 36 38 1 43 4 39 1 44 5 40 1 45 6 41 1 46 6 42 1 47 7 43 1 48 11 44 1 49 11 45 1 50 12 46 1 51 12 47 1 52 12 48 1 53 14 49 1 54 15 50 1 55 15 51 1 56 17 52 1 57 21 53 1 58 21 54 1 59 21 55 1 60 27 56 1 61 28 57 1 62 28 58 1 63 29 59 1 64 30 60 1 65 30 61 1 66 31 62 1 67 31 63 1 68 32 64 1 69 32 65 1 70 32 66 1 71 33 67 1 72 33 68 1 73 34 69 1 74 34 70 1 75 35 71 1 76 35 72 1 77 35 73 1 78 36 74 1 79 36 75 1 @SUBSTRUCTURE 1 noname 1