@MOLECULE 116122 67 70 1 SMALL USER_CHARGES @ATOM 1 F1 3.0189 -1.1967 3.0067 F 1 noname -0.1568 2 C1 1.7942 -0.7760 3.1327 C.2 1 noname 0.0675 3 C2 1.3926 -0.0175 4.2680 C.2 1 noname 0.0465 4 C3 0.8189 -1.0594 2.1430 C.2 1 noname 0.0321 5 C4 2.4607 0.2736 5.2419 C.2 1 noname 0.0318 6 C5 0.0504 0.4385 4.4811 C.2 1 noname 0.0036 7 C6 -0.5326 -0.6051 2.2869 C.2 1 noname -0.0001 8 O1 2.7963 -0.6063 6.0638 O.2 1 noname -0.2914 9 N1 3.1521 1.6029 5.2665 N.3 1 noname -0.0651 10 C7 -0.9159 0.1472 3.4720 C.2 1 noname -0.0217 11 C8 -1.4869 -0.8778 1.2301 C.2 1 noname 0.0476 12 C9 3.4042 2.0324 6.6749 C.3 1 noname 0.0064 13 C10 2.6917 2.7318 4.3862 C.3 1 noname 0.0064 14 N2 -2.4834 0.0593 1.1051 N.2 1 noname -0.2222 15 C11 -1.4769 -2.0006 0.3209 C.2 1 noname 0.0406 16 C12 2.1160 2.5928 7.3568 C.3 1 noname -0.0358 17 C13 1.4201 3.4671 4.9151 C.3 1 noname -0.0358 18 C14 -3.4896 -0.0062 0.1847 C.2 1 noname 0.0454 19 C15 -0.6196 -3.0088 0.2497 C.1 1 noname -0.0101 20 C16 -2.5250 -2.0482 -0.6145 C.2 1 noname 0.0370 21 C17 1.4270 3.6717 6.4648 C.3 1 noname -0.0261 22 N3 -3.4801 -1.0794 -0.6577 N.2 1 noname -0.2309 23 C18 0.1402 -3.9414 0.1522 C.1 1 noname -0.0269 24 C19 -2.5905 -3.1596 -1.5590 C.3 1 noname 0.0467 25 C20 -0.0040 3.9010 6.9553 C.3 1 noname 0.0005 26 C21 0.9865 -4.9642 0.0590 C.2 1 noname -0.0258 27 C22 -3.9065 -3.9158 -1.3662 C.3 1 noname -0.0597 28 N4 0.0243 4.3612 8.3427 N.3 1 noname -0.3090 29 C23 2.1982 -4.9605 0.8179 C.2 1 noname 0.0129 30 C24 0.7111 -6.0871 -0.7913 C.2 1 noname -0.0243 31 C25 -1.3431 4.5803 8.8114 C.3 1 noname -0.0136 32 C26 0.7744 5.6134 8.4256 C.3 1 noname -0.0136 33 N5 3.0399 -6.0481 0.6858 N.2 1 noname -0.2633 34 C27 1.5950 -7.1994 -0.9119 C.2 1 noname -0.0315 35 C28 2.7821 -7.1323 -0.1304 C.2 1 noname 0.0173 36 N6 3.6654 -8.1383 -0.1872 N.3 1 noname -0.1209 37 H1 1.1109 -1.6322 1.2628 H 1 noname 0.0660 38 H2 -0.2261 0.9884 5.3807 H 1 noname 0.0631 39 H3 -1.9396 0.4970 3.6055 H 1 noname 0.0629 40 H4 3.6790 1.1234 7.2100 H 1 noname 0.0435 41 H5 4.1124 2.8579 6.6035 H 1 noname 0.0435 42 H6 3.5031 3.4592 4.4094 H 1 noname 0.0435 43 H7 2.4088 2.2608 3.4448 H 1 noname 0.0435 44 H8 1.4170 1.7593 7.4261 H 1 noname 0.0283 45 H9 2.4443 3.1054 8.2609 H 1 noname 0.0283 46 H10 1.4490 4.4661 4.4801 H 1 noname 0.0283 47 H11 0.5810 2.8045 4.7033 H 1 noname 0.0283 48 H12 -4.2622 0.7603 0.1255 H 1 noname 0.1061 49 H13 2.0530 4.5530 6.6046 H 1 noname 0.0316 50 H14 -2.6121 -2.7089 -2.5512 H 1 noname 0.0329 51 H15 -1.7797 -3.8344 -1.2845 H 1 noname 0.0329 52 H16 -0.4228 4.7230 6.3748 H 1 noname 0.0433 53 H17 -0.5054 2.9333 6.9702 H 1 noname 0.0433 54 H18 -4.1067 -4.0309 -0.3009 H 1 noname 0.0234 55 H19 -4.7186 -3.3560 -1.8301 H 1 noname 0.0234 56 H20 -3.8317 -4.8993 -1.8301 H 1 noname 0.0234 57 H21 2.4752 -4.1438 1.4846 H 1 noname 0.0853 58 H22 -0.2113 -6.0956 -1.3720 H 1 noname 0.0637 59 H23 -1.3576 4.5826 9.9013 H 1 noname 0.0394 60 H24 -1.7048 5.5396 8.4412 H 1 noname 0.0394 61 H25 -1.9864 3.7821 8.4412 H 1 noname 0.0394 62 H26 0.9309 5.8746 9.4722 H 1 noname 0.0394 63 H27 1.7392 5.4923 7.9332 H 1 noname 0.0394 64 H28 0.2123 6.4069 7.9332 H 1 noname 0.0394 65 H29 1.3770 -8.0477 -1.5607 H 1 noname 0.0656 66 H30 3.3409 -9.0946 -0.2086 H 1 noname 0.1257 67 H31 4.6555 -7.9404 -0.2086 H 1 noname 0.1257 @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 5 9 1 9 6 10 2 10 7 11 1 11 7 10 1 12 9 12 1 13 9 13 1 14 11 14 2 15 11 15 1 16 12 16 1 17 13 17 1 18 14 18 1 19 15 19 1 20 15 20 2 21 16 21 1 22 17 21 1 23 18 22 2 24 19 23 3 25 20 24 1 26 20 22 1 27 21 25 1 28 23 26 1 29 24 27 1 30 25 28 1 31 26 29 2 32 26 30 1 33 28 31 1 34 28 32 1 35 29 33 1 36 30 34 2 37 33 35 2 38 34 35 1 39 35 36 1 40 4 37 1 41 6 38 1 42 10 39 1 43 12 40 1 44 12 41 1 45 13 42 1 46 13 43 1 47 16 44 1 48 16 45 1 49 17 46 1 50 17 47 1 51 18 48 1 52 21 49 1 53 24 50 1 54 24 51 1 55 25 52 1 56 25 53 1 57 27 54 1 58 27 55 1 59 27 56 1 60 29 57 1 61 30 58 1 62 31 59 1 63 31 60 1 64 31 61 1 65 32 62 1 66 32 63 1 67 32 64 1 68 34 65 1 69 36 66 1 70 36 67 1 @SUBSTRUCTURE 1 noname 1