@MOLECULE 116080 61 64 1 SMALL USER_CHARGES @ATOM 1 F1 3.6841 -1.7135 3.2106 F 1 noname -0.1661 2 C1 3.1361 -0.7349 2.4221 C.3 1 noname 0.4168 3 F2 3.8243 0.4369 2.6035 F 1 noname -0.1661 4 F3 3.2136 -1.1115 1.1062 F 1 noname -0.1661 5 C2 1.7369 -0.5395 2.7908 C.2 1 noname 0.0384 6 C3 1.3656 -0.1424 4.1114 C.2 1 noname 0.0328 7 C4 0.6893 -0.7371 1.8488 C.2 1 noname 0.0169 8 C5 2.4099 0.2202 5.0858 C.2 1 noname 0.0256 9 C6 0.0187 0.0381 4.5468 C.2 1 noname -0.0009 10 C7 -0.6859 -0.5516 2.2256 C.2 1 noname -0.0049 11 O1 2.8221 -0.6044 5.9300 O.2 1 noname -0.2933 12 N1 2.9574 1.6069 5.0284 N.3 1 noname -0.0650 13 C8 -1.0090 -0.1599 3.5873 C.2 1 noname -0.0143 14 C9 -1.7601 -0.7561 1.2740 C.2 1 noname 0.0475 15 C10 3.7253 1.8726 6.2785 C.3 1 noname 0.0189 16 C11 2.0713 2.7233 4.5078 C.3 1 noname 0.0189 17 N2 -2.8996 -0.0272 1.5310 N.2 1 noname -0.2228 18 C12 -1.7561 -1.6484 0.1387 C.2 1 noname 0.0401 19 C13 2.8757 2.5473 7.4056 C.3 1 noname 0.0113 20 C14 1.5880 3.7690 5.5525 C.3 1 noname 0.0113 21 C15 -4.0520 -0.1111 0.8074 C.2 1 noname 0.0453 22 C16 -0.7799 -2.4315 -0.3002 C.1 1 noname -0.0101 23 C17 -2.9588 -1.7215 -0.5905 C.2 1 noname 0.0369 24 N3 1.6218 3.2225 6.9359 N.3 1 noname -0.3037 25 N4 -4.0459 -0.9765 -0.2462 N.2 1 noname -0.2314 26 C18 0.0881 -3.1520 -0.7296 C.1 1 noname -0.0269 27 C19 -3.0423 -2.6159 -1.7415 C.3 1 noname 0.0467 28 C20 1.2488 4.2714 7.8836 C.3 1 noname -0.0132 29 C21 1.0573 -3.9401 -1.1896 C.2 1 noname -0.0258 30 C22 -4.1499 -3.6453 -1.5082 C.3 1 noname -0.0597 31 C23 2.3748 -3.8485 -0.6407 C.2 1 noname 0.0129 32 C24 0.8120 -4.8940 -2.2335 C.2 1 noname -0.0243 33 N5 3.3425 -4.6915 -1.1530 N.2 1 noname -0.2633 34 C25 1.8268 -5.7544 -2.7469 C.2 1 noname -0.0315 35 C26 3.1142 -5.6118 -2.1574 C.2 1 noname 0.0173 36 N6 4.1227 -6.3840 -2.5842 N.3 1 noname -0.1209 37 H1 0.9422 -1.0329 0.8306 H 1 noname 0.0636 38 H2 -0.2163 0.3168 5.5740 H 1 noname 0.0631 39 H3 -2.0439 -0.0113 3.8955 H 1 noname 0.0629 40 H4 4.0119 0.8877 6.6472 H 1 noname 0.0449 41 H5 4.4926 2.5909 5.9898 H 1 noname 0.0449 42 H6 2.7001 3.2731 3.8075 H 1 noname 0.0449 43 H7 1.1712 2.2210 4.1534 H 1 noname 0.0449 44 H8 2.5309 1.7426 8.0549 H 1 noname 0.0443 45 H9 3.4880 3.3519 7.8129 H 1 noname 0.0443 46 H10 2.3092 4.5863 5.5450 H 1 noname 0.0443 47 H11 0.5368 3.9679 5.3440 H 1 noname 0.0443 48 H12 -4.9313 0.4823 1.0579 H 1 noname 0.1061 49 H13 -3.3436 -1.9932 -2.5838 H 1 noname 0.0329 50 H14 -2.0945 -3.1534 -1.7727 H 1 noname 0.0329 51 H15 1.3793 3.9044 8.9016 H 1 noname 0.0394 52 H16 1.8830 5.1441 7.7278 H 1 noname 0.0394 53 H17 0.2060 4.5477 7.7278 H 1 noname 0.0394 54 H18 -4.2981 -3.7830 -0.4372 H 1 noname 0.0234 55 H19 -5.0762 -3.2911 -1.9606 H 1 noname 0.0234 56 H20 -3.8644 -4.5950 -1.9606 H 1 noname 0.0234 57 H21 2.6367 -3.1492 0.1533 H 1 noname 0.0853 58 H22 -0.1902 -4.9684 -2.6555 H 1 noname 0.0637 59 H23 1.6308 -6.4759 -3.5401 H 1 noname 0.0656 60 H24 3.9711 -7.3695 -2.7451 H 1 noname 0.1257 61 H25 5.0345 -5.9805 -2.7451 H 1 noname 0.1257 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 5 6 2 6 5 7 1 7 6 8 1 8 6 9 1 9 7 10 2 10 8 11 2 11 8 12 1 12 9 13 2 13 10 14 1 14 10 13 1 15 12 15 1 16 12 16 1 17 14 17 2 18 14 18 1 19 15 19 1 20 16 20 1 21 17 21 1 22 18 22 1 23 18 23 2 24 19 24 1 25 20 24 1 26 21 25 2 27 22 26 3 28 23 27 1 29 23 25 1 30 24 28 1 31 26 29 1 32 27 30 1 33 29 31 2 34 29 32 1 35 31 33 1 36 32 34 2 37 33 35 2 38 34 35 1 39 35 36 1 40 7 37 1 41 9 38 1 42 13 39 1 43 15 40 1 44 15 41 1 45 16 42 1 46 16 43 1 47 19 44 1 48 19 45 1 49 20 46 1 50 20 47 1 51 21 48 1 52 27 49 1 53 27 50 1 54 28 51 1 55 28 52 1 56 28 53 1 57 30 54 1 58 30 55 1 59 30 56 1 60 31 57 1 61 32 58 1 62 34 59 1 63 36 60 1 64 36 61 1 @SUBSTRUCTURE 1 noname 1