@MOLECULE 178463 91 96 1 SMALL USER_CHARGES @ATOM 1 F1 6.0337 -1.6808 -1.0140 F 1 noname -0.1579 2 C1 4.8054 -1.7809 -1.4310 C.2 1 noname 0.0542 3 C2 4.4387 -2.7614 -2.4317 C.2 1 noname 0.0417 4 C3 3.8005 -0.9402 -0.9217 C.2 1 noname 0.0296 5 N1 5.2750 -3.7064 -2.9327 N.3 1 noname -0.1113 6 C4 3.1275 -2.8665 -2.9738 C.2 1 noname -0.0111 7 C5 2.4601 -1.0622 -1.4318 C.2 1 noname -0.0137 8 C6 6.2847 -4.2030 -2.1023 C.2 1 noname 0.1223 9 C7 2.1333 -1.9983 -2.4710 C.2 1 noname -0.0241 10 C8 1.4485 -0.2088 -0.8979 C.2 1 noname 0.0740 11 O1 6.2845 -3.8248 -0.9108 O.2 1 noname -0.2541 12 N2 7.2872 -5.0809 -2.4912 N.3 1 noname -0.1242 13 N3 1.8776 1.0304 -0.5602 N.2 1 noname -0.2345 14 C9 0.0775 -0.4962 -0.6426 C.2 1 noname 0.0432 15 C10 8.2609 -5.3960 -1.6012 C.2 1 noname -0.0214 16 C11 1.1365 1.9979 0.0060 C.2 1 noname 0.1043 17 C12 -0.5501 -1.8085 -0.9463 C.2 1 noname 0.0385 18 C13 -0.7075 0.5039 -0.0002 C.2 1 noname 0.1077 19 C14 9.1785 -6.3001 -2.1727 C.2 1 noname 0.0192 20 C15 8.4131 -4.9101 -0.2549 C.2 1 noname -0.0181 21 N4 -0.1623 1.7176 0.2836 N.2 1 noname -0.2057 22 N5 1.7874 3.1456 0.3703 N.3 1 noname -0.0512 23 O2 -0.7838 -2.2403 -2.0958 O.2 1 noname -0.2883 24 N6 -0.8575 -2.5277 0.3033 N.3 1 noname -0.0608 25 O3 -2.0166 0.3163 0.3827 O.3 1 noname -0.2253 26 N7 10.1952 -6.6764 -1.3791 N.2 1 noname -0.2571 27 C16 9.4785 -5.3129 0.5630 C.2 1 noname -0.0255 28 C17 1.7438 3.6912 1.7412 C.3 1 noname 0.0380 29 C18 2.6245 3.7500 -0.6540 C.3 1 noname 0.0299 30 C19 -2.1388 -2.1069 0.9125 C.3 1 noname 0.0353 31 C20 -0.0178 -3.5140 0.8602 C.3 1 noname 0.0034 32 C21 -2.1635 -0.6502 1.4473 C.3 1 noname 0.0843 33 C22 10.3413 -6.2305 -0.0936 C.2 1 noname 0.0254 34 C23 3.0799 4.4111 2.1177 C.3 1 noname 0.0625 35 C24 1.5075 2.6856 2.8946 C.3 1 noname -0.0468 36 C25 4.0841 3.7736 -0.1111 C.3 1 noname 0.0600 37 C26 0.9783 -2.8552 1.8165 C.3 1 noname -0.0519 38 C27 -3.4804 -0.4000 2.1850 C.3 1 noname -0.0342 39 C28 -0.9495 -0.4912 2.3648 C.3 1 noname -0.0342 40 N8 11.3480 -6.8175 0.5241 N.3 1 noname -0.0949 41 O4 4.2172 3.9274 1.3389 O.3 1 noname -0.3783 42 C29 12.6675 -6.1980 0.4646 C.3 1 noname 0.0391 43 C30 11.0417 -8.1801 0.9052 C.3 1 noname 0.0284 44 C31 13.7436 -7.3288 0.4405 C.3 1 noname 0.0627 45 C32 12.8759 -5.3220 1.7016 C.3 1 noname -0.0377 46 C33 11.9574 -9.0067 -0.0503 C.3 1 noname 0.0599 47 O5 13.3599 -8.6011 -0.1530 O.3 1 noname -0.3783 48 C34 14.2597 -4.6723 1.6392 C.3 1 noname -0.0638 49 H1 4.0542 -0.2125 -0.1509 H 1 noname 0.0660 50 H2 5.1513 -4.0264 -3.8827 H 1 noname 0.1386 51 H3 2.8915 -3.5919 -3.7524 H 1 noname 0.0640 52 H4 1.1245 -2.0502 -2.8806 H 1 noname 0.0630 53 H5 7.3079 -5.4876 -3.4155 H 1 noname 0.1385 54 H6 9.1049 -6.6922 -3.1871 H 1 noname 0.0857 55 H7 7.6915 -4.2078 0.1626 H 1 noname 0.0641 56 H8 9.6186 -4.9565 1.5835 H 1 noname 0.0656 57 H9 0.8676 4.3280 1.6195 H 1 noname 0.0493 58 H10 2.5881 3.0759 -1.5097 H 1 noname 0.0459 59 H11 2.2803 4.7792 -0.7560 H 1 noname 0.0459 60 H12 -2.8593 -2.1493 0.0957 H 1 noname 0.0465 61 H13 -2.2584 -2.7571 1.7791 H 1 noname 0.0465 62 H14 -0.6761 -4.1566 1.4450 H 1 noname 0.0433 63 H15 0.5401 -3.9262 0.0194 H 1 noname 0.0433 64 H16 2.9750 5.4590 1.8366 H 1 noname 0.0582 65 H17 3.3139 4.1441 3.1482 H 1 noname 0.0582 66 H18 1.5860 1.6682 2.5114 H 1 noname 0.0247 67 H19 2.2569 2.8403 3.6708 H 1 noname 0.0247 68 H20 0.5132 2.8403 3.3136 H 1 noname 0.0247 69 H21 4.5098 2.7913 -0.3161 H 1 noname 0.0580 70 H22 4.5552 4.6677 -0.5193 H 1 noname 0.0580 71 H23 0.6791 -3.0530 2.8458 H 1 noname 0.0243 72 H24 1.9737 -3.2639 1.6425 H 1 noname 0.0243 73 H25 0.9918 -1.7792 1.6425 H 1 noname 0.0243 74 H26 -3.3063 -0.4331 3.2605 H 1 noname 0.0260 75 H27 -3.8704 0.5799 1.9100 H 1 noname 0.0260 76 H28 -4.2026 -1.1688 1.9100 H 1 noname 0.0260 77 H29 -1.2723 -0.5335 3.4051 H 1 noname 0.0260 78 H30 -0.2401 -1.2959 2.1715 H 1 noname 0.0260 79 H31 -0.4713 0.4690 2.1715 H 1 noname 0.0260 80 H32 12.6923 -5.5808 -0.4335 H 1 noname 0.0495 81 H33 11.3808 -8.3107 1.9329 H 1 noname 0.0459 82 H34 9.9975 -8.3588 0.6489 H 1 noname 0.0459 83 H35 14.5486 -6.9771 -0.2048 H 1 noname 0.0583 84 H36 13.9500 -7.5826 1.4802 H 1 noname 0.0583 85 H37 12.1462 -4.5145 1.6419 H 1 noname 0.0280 86 H38 12.8805 -5.9899 2.5630 H 1 noname 0.0280 87 H39 12.0087 -10.0125 0.3666 H 1 noname 0.0580 88 H40 11.5692 -8.8533 -1.0573 H 1 noname 0.0580 89 H41 14.6263 -4.5002 2.6511 H 1 noname 0.0231 90 H42 14.9476 -5.3325 1.1109 H 1 noname 0.0231 91 H43 14.1911 -3.7213 1.1109 H 1 noname 0.0231 @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 6 9 2 9 7 10 1 10 7 9 1 11 8 11 2 12 8 12 1 13 10 13 2 14 10 14 1 15 12 15 1 16 13 16 1 17 14 17 1 18 14 18 2 19 15 19 2 20 15 20 1 21 16 21 2 22 16 22 1 23 17 23 2 24 17 24 1 25 18 25 1 26 18 21 1 27 19 26 1 28 20 27 2 29 28 22 1 30 22 29 1 31 24 30 1 32 24 31 1 33 25 32 1 34 26 33 2 35 27 33 1 36 28 34 1 37 28 35 1 38 29 36 1 39 30 32 1 40 31 37 1 41 32 38 1 42 32 39 1 43 33 40 1 44 34 41 1 45 36 41 1 46 42 40 1 47 40 43 1 48 42 44 1 49 42 45 1 50 43 46 1 51 44 47 1 52 45 48 1 53 46 47 1 54 4 49 1 55 5 50 1 56 6 51 1 57 9 52 1 58 12 53 1 59 19 54 1 60 20 55 1 61 27 56 1 62 28 57 1 63 29 58 1 64 29 59 1 65 30 60 1 66 30 61 1 67 31 62 1 68 31 63 1 69 34 64 1 70 34 65 1 71 35 66 1 72 35 67 1 73 35 68 1 74 36 69 1 75 36 70 1 76 37 71 1 77 37 72 1 78 37 73 1 79 38 74 1 80 38 75 1 81 38 76 1 82 39 77 1 83 39 78 1 84 39 79 1 85 42 80 1 86 43 81 1 87 43 82 1 88 44 83 1 89 44 84 1 90 45 85 1 91 45 86 1 92 46 87 1 93 46 88 1 94 48 89 1 95 48 90 1 96 48 91 1 @SUBSTRUCTURE 1 noname 1