@MOLECULE 174496 73 78 1 SMALL USER_CHARGES @ATOM 1 F1 6.4136 3.1123 3.0524 F 1 noname -0.1625 2 C1 5.1952 2.6962 2.8651 C.2 1 noname 0.0406 3 C2 4.6594 2.7074 1.5534 C.2 1 noname 0.0124 4 C3 4.4377 2.2418 3.9888 C.2 1 noname 0.0025 5 C4 3.3141 2.2813 1.3226 C.2 1 noname -0.0078 6 C5 5.4511 3.2034 0.4204 C.3 1 noname 0.0264 7 C6 3.1076 1.8185 3.7308 C.2 1 noname -0.0158 8 C7 2.5122 1.8436 2.4186 C.2 1 noname -0.0301 9 N1 5.3115 4.6663 0.2591 N.3 1 noname -0.2962 10 C8 1.1519 1.4712 2.1604 C.2 1 noname 0.0302 11 C9 6.1398 5.1259 -0.8552 C.3 1 noname 0.0247 12 C10 3.9748 5.1303 -0.1017 C.3 1 noname 0.0012 13 N2 0.8043 0.9953 0.9110 N.2 1 noname -0.2035 14 C11 0.1463 1.6347 3.1485 C.2 1 noname -0.0094 15 C12 5.7828 6.5932 -0.9712 C.3 1 noname 0.0680 16 C13 4.3147 6.5324 -0.5873 C.3 1 noname -0.0129 17 C14 -0.4698 0.6692 0.5445 C.2 1 noname 0.0514 18 C15 -1.1779 1.3000 2.8307 C.2 1 noname -0.0134 19 O1 6.4977 7.3331 0.0075 O.3 1 noname -0.3916 20 N3 -0.7930 0.2681 -0.7214 N.2 1 noname -0.2299 21 C16 -1.4767 0.8101 1.5405 C.2 1 noname -0.0109 22 C17 -2.0815 -0.0436 -1.0753 C.2 1 noname 0.0954 23 C18 -2.7824 0.4775 1.1373 C.2 1 noname 0.0567 24 N4 -3.0186 0.0636 -0.1163 N.2 1 noname -0.2366 25 N5 -2.5527 -0.4128 -2.3139 N.3 1 noname -0.0528 26 N6 -3.8934 0.6406 1.8663 N.3 1 noname -0.0852 27 C19 -2.1169 0.3180 -3.4919 C.3 1 noname 0.0380 28 C20 -3.6218 -1.4089 -2.4001 C.3 1 noname 0.0299 29 C21 -4.3459 -0.4259 2.7349 C.3 1 noname 0.0365 30 C22 -4.6401 1.8364 1.5561 C.3 1 noname 0.0284 31 C23 -3.3148 0.6904 -4.4269 C.3 1 noname 0.0625 32 C24 -1.1031 -0.4784 -4.3295 C.3 1 noname -0.0468 33 C25 -4.8623 -0.8057 -3.1258 C.3 1 noname 0.0600 34 C26 -5.9042 -0.4722 2.7966 C.3 1 noname 0.0625 35 C27 -3.7819 -0.2471 4.1526 C.3 1 noname -0.0469 36 C28 -6.0096 1.3461 1.0158 C.3 1 noname 0.0599 37 O2 -4.6272 0.4462 -3.8393 O.3 1 noname -0.3783 38 O3 -6.5860 0.1757 1.6774 O.3 1 noname -0.3783 39 H1 4.8549 2.2190 4.9955 H 1 noname 0.0653 40 H2 2.9009 2.2901 0.3139 H 1 noname 0.0634 41 H3 6.4949 3.0190 0.6746 H 1 noname 0.0482 42 H4 5.0199 2.7518 -0.4731 H 1 noname 0.0482 43 H5 2.5193 1.4595 4.5752 H 1 noname 0.0630 44 H6 7.1818 5.0451 -0.5456 H 1 noname 0.0457 45 H7 5.7968 4.6126 -1.7535 H 1 noname 0.0457 46 H8 3.6210 4.5323 -0.9415 H 1 noname 0.0431 47 H9 3.3794 5.1972 0.8089 H 1 noname 0.0431 48 H10 0.3884 2.0136 4.1414 H 1 noname 0.0645 49 H11 6.0335 7.0921 -1.9073 H 1 noname 0.0614 50 H12 3.7442 6.6965 -1.5015 H 1 noname 0.0306 51 H13 4.1848 7.2010 0.2636 H 1 noname 0.0306 52 H14 -1.9640 1.4190 3.5763 H 1 noname 0.0632 53 H15 6.2253 7.0512 0.8838 H 1 noname 0.2104 54 H16 -1.6475 1.1925 -3.0414 H 1 noname 0.0493 55 H17 -3.2263 -2.2074 -3.0278 H 1 noname 0.0459 56 H18 -3.9095 -1.6174 -1.3696 H 1 noname 0.0459 57 H19 -3.9386 -1.3269 2.2761 H 1 noname 0.0492 58 H20 -4.8021 2.3529 2.5022 H 1 noname 0.0459 59 H21 -4.1035 2.3341 0.7483 H 1 noname 0.0459 60 H22 -3.2812 1.7695 -4.5768 H 1 noname 0.0582 61 H23 -3.2726 0.0195 -5.2849 H 1 noname 0.0582 62 H24 -0.4232 -1.0125 -3.6656 H 1 noname 0.0247 63 H25 -1.6334 -1.1936 -4.9583 H 1 noname 0.0247 64 H26 -0.5339 0.2061 -4.9583 H 1 noname 0.0247 65 H27 -5.1414 -1.5105 -3.9091 H 1 noname 0.0580 66 H28 -5.5811 -0.5397 -2.3507 H 1 noname 0.0580 67 H29 -6.1926 -1.5203 2.7169 H 1 noname 0.0582 68 H30 -6.2034 0.1107 3.6677 H 1 noname 0.0582 69 H31 -3.6044 -1.2255 4.5990 H 1 noname 0.0247 70 H32 -2.8437 0.3055 4.1034 H 1 noname 0.0247 71 H33 -4.4976 0.3055 4.7613 H 1 noname 0.0247 72 H34 -6.7248 2.1437 1.2170 H 1 noname 0.0580 73 H35 -5.8372 1.0141 -0.0080 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 15 11 1 16 12 16 1 17 13 17 1 18 14 18 2 19 15 19 1 20 15 16 1 21 17 20 2 22 17 21 1 23 18 21 1 24 20 22 1 25 21 23 2 26 22 24 2 27 22 25 1 28 23 26 1 29 23 24 1 30 27 25 1 31 25 28 1 32 29 26 1 33 26 30 1 34 27 31 1 35 27 32 1 36 28 33 1 37 29 34 1 38 29 35 1 39 30 36 1 40 31 37 1 41 33 37 1 42 34 38 1 43 36 38 1 44 4 39 1 45 5 40 1 46 6 41 1 47 6 42 1 48 7 43 1 49 11 44 1 50 11 45 1 51 12 46 1 52 12 47 1 53 14 48 1 54 15 49 1 55 16 50 1 56 16 51 1 57 18 52 1 58 19 53 1 59 27 54 1 60 28 55 1 61 28 56 1 62 29 57 1 63 30 58 1 64 30 59 1 65 31 60 1 66 31 61 1 67 32 62 1 68 32 63 1 69 32 64 1 70 33 65 1 71 33 66 1 72 34 67 1 73 34 68 1 74 35 69 1 75 35 70 1 76 35 71 1 77 36 72 1 78 36 73 1 @SUBSTRUCTURE 1 noname 1