@MOLECULE 116173 80 84 1 SMALL USER_CHARGES @ATOM 1 F1 5.0580 2.2959 -3.1598 F 1 noname -0.1568 2 C1 4.8756 1.0735 -2.7534 C.2 1 noname 0.0675 3 C2 3.7366 0.6886 -1.9850 C.2 1 noname 0.0465 4 C3 5.7944 0.0355 -3.0440 C.2 1 noname 0.0321 5 C4 2.8721 1.8264 -1.6309 C.2 1 noname 0.0319 6 C5 3.4910 -0.6643 -1.5635 C.2 1 noname 0.0036 7 C6 5.6043 -1.3403 -2.6036 C.2 1 noname -0.0001 8 O1 3.1877 2.9927 -1.9513 O.2 1 noname -0.2914 9 N1 1.6266 1.5596 -0.8903 N.3 1 noname -0.0647 10 C7 4.4262 -1.6677 -1.8636 C.2 1 noname -0.0217 11 C8 6.5405 -2.4121 -2.8904 C.2 1 noname 0.0476 12 C9 1.4864 0.6546 0.2466 C.3 1 noname 0.0119 13 C10 0.3863 2.2918 -1.0836 C.3 1 noname 0.0067 14 N2 6.2685 -3.6846 -2.3957 N.2 1 noname -0.2222 15 C11 7.7416 -2.2536 -3.6692 C.2 1 noname 0.0406 16 C12 0.1158 0.0325 -0.0250 C.3 1 noname -0.0128 17 C13 -0.6057 1.3625 -0.3385 C.3 1 noname -0.0329 18 C14 7.0758 -4.7609 -2.6192 C.2 1 noname 0.0454 19 C15 8.1467 -1.1445 -4.2071 C.1 1 noname -0.0101 20 C16 8.5579 -3.3796 -3.8852 C.2 1 noname 0.0370 21 C17 -0.2968 -0.6049 1.3392 C.3 1 noname -0.0328 22 C18 0.0277 -0.9158 -1.2894 C.3 1 noname -0.0328 23 N3 8.2036 -4.5835 -3.3604 N.2 1 noname -0.2309 24 C19 8.3819 -0.0509 -4.6292 C.1 1 noname -0.0269 25 C20 9.7823 -3.2558 -4.6709 C.3 1 noname 0.0467 26 C21 -0.2220 -2.1652 1.3634 C.3 1 noname 0.0086 27 C22 -0.9918 -2.0753 -1.1214 C.3 1 noname 0.0086 28 C23 8.6156 1.1546 -5.0739 C.2 1 noname -0.0258 29 C24 9.7029 -4.1795 -5.8880 C.3 1 noname -0.0597 30 N4 -0.7753 -2.8453 0.1438 N.3 1 noname -0.0281 31 C25 8.8642 2.2254 -4.1667 C.2 1 noname 0.0129 32 C26 8.6881 1.3507 -6.4821 C.2 1 noname -0.0243 33 C27 -1.0771 -4.1501 0.1887 C.2 1 noname 0.0526 34 N5 9.1808 3.4332 -4.7439 N.2 1 noname -0.2633 35 C28 9.0174 2.6086 -7.0406 C.2 1 noname -0.0315 36 O2 -1.5377 -4.7203 -0.8238 O.2 1 noname -0.2515 37 O3 -0.8835 -4.8489 1.3275 O.3 1 noname -0.1960 38 C29 9.2659 3.6575 -6.1051 C.2 1 noname 0.0173 39 C30 -1.2033 -6.2316 1.3751 C.3 1 noname 0.0710 40 N6 9.5868 4.8788 -6.5535 N.3 1 noname -0.1209 41 C31 -0.8919 -6.7794 2.7693 C.3 1 noname -0.0357 42 C32 -0.3715 -6.9836 0.3341 C.3 1 noname -0.0357 43 C33 -2.6911 -6.4217 1.0731 C.3 1 noname -0.0357 44 H1 6.6764 0.3040 -3.6255 H 1 noname 0.0660 45 H2 2.5893 -0.9313 -1.0124 H 1 noname 0.0631 46 H3 4.2401 -2.6874 -1.5266 H 1 noname 0.0629 47 H4 2.2522 -0.1156 0.1549 H 1 noname 0.0441 48 H5 1.4296 1.2619 1.1500 H 1 noname 0.0441 49 H6 0.4718 3.2378 -0.5489 H 1 noname 0.0436 50 H7 0.1601 2.2870 -2.1498 H 1 noname 0.0436 51 H8 -0.8307 1.8354 0.6175 H 1 noname 0.0286 52 H9 -1.4116 1.1308 -1.0349 H 1 noname 0.0286 53 H10 6.8251 -5.7414 -2.2144 H 1 noname 0.1061 54 H11 0.4429 -0.2613 2.0624 H 1 noname 0.0286 55 H12 -1.3492 -0.3562 1.4760 H 1 noname 0.0286 56 H13 -0.3575 -0.3033 -2.1046 H 1 noname 0.0286 57 H14 1.0027 -1.3944 -1.3810 H 1 noname 0.0286 58 H15 9.8008 -2.2293 -5.0372 H 1 noname 0.0329 59 H16 10.5865 -3.6211 -4.0322 H 1 noname 0.0329 60 H17 0.8373 -2.4217 1.3691 H 1 noname 0.0436 61 H18 -0.8660 -2.4908 2.1803 H 1 noname 0.0436 62 H19 -1.9759 -1.6180 -1.0187 H 1 noname 0.0436 63 H20 -0.8012 -2.7827 -1.9285 H 1 noname 0.0436 64 H21 9.7244 -5.2181 -5.5579 H 1 noname 0.0234 65 H22 8.7757 -3.9892 -6.4286 H 1 noname 0.0234 66 H23 10.5519 -3.9892 -6.5445 H 1 noname 0.0234 67 H24 8.8145 2.1253 -3.0824 H 1 noname 0.0853 68 H25 8.4859 0.5144 -7.1513 H 1 noname 0.0637 69 H26 9.0757 2.7594 -8.1185 H 1 noname 0.0656 70 H27 10.5537 5.1168 -6.7225 H 1 noname 0.1257 71 H28 8.8617 5.5613 -6.7225 H 1 noname 0.1257 72 H29 -0.8981 -7.8690 2.7413 H 1 noname 0.0259 73 H30 0.0908 -6.4297 3.0859 H 1 noname 0.0259 74 H31 -1.6464 -6.4297 3.4739 H 1 noname 0.0259 75 H32 0.3447 -7.6310 0.8401 H 1 noname 0.0259 76 H33 -1.0301 -7.5879 -0.2897 H 1 noname 0.0259 77 H34 0.1635 -6.2675 -0.2897 H 1 noname 0.0259 78 H35 -3.2456 -6.4925 2.0088 H 1 noname 0.0259 79 H36 -3.0566 -5.5712 0.4976 H 1 noname 0.0259 80 H37 -2.8311 -7.3368 0.4976 H 1 noname 0.0259 @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 16 22 1 23 16 17 1 24 18 23 2 25 19 24 3 26 20 25 1 27 20 23 1 28 21 26 1 29 22 27 1 30 24 28 1 31 25 29 1 32 26 30 1 33 27 30 1 34 28 31 2 35 28 32 1 36 30 33 1 37 31 34 1 38 32 35 2 39 33 36 2 40 33 37 1 41 34 38 2 42 35 38 1 43 37 39 1 44 38 40 1 45 39 41 1 46 39 42 1 47 39 43 1 48 4 44 1 49 6 45 1 50 10 46 1 51 12 47 1 52 12 48 1 53 13 49 1 54 13 50 1 55 17 51 1 56 17 52 1 57 18 53 1 58 21 54 1 59 21 55 1 60 22 56 1 61 22 57 1 62 25 58 1 63 25 59 1 64 26 60 1 65 26 61 1 66 27 62 1 67 27 63 1 68 29 64 1 69 29 65 1 70 29 66 1 71 31 67 1 72 32 68 1 73 35 69 1 74 40 70 1 75 40 71 1 76 41 72 1 77 41 73 1 78 41 74 1 79 42 75 1 80 42 76 1 81 42 77 1 82 43 78 1 83 43 79 1 84 43 80 1 @SUBSTRUCTURE 1 noname 1