@MOLECULE 172248 65 68 1 SMALL USER_CHARGES @ATOM 1 F1 2.0240 2.0088 -2.3922 F 1 noname -0.1573 2 C1 1.0255 1.6493 -1.6396 C.2 1 noname 0.0627 3 C2 1.2974 0.8983 -0.4534 C.2 1 noname 0.0421 4 C3 -0.2861 2.0186 -2.0298 C.2 1 noname 0.0096 5 C4 2.6661 0.5314 -0.0348 C.2 1 noname 0.0303 6 C5 0.2127 0.5051 0.3805 C.2 1 noname 0.0119 7 C6 -1.3042 1.6039 -1.1537 C.2 1 noname -0.0144 8 O1 3.0567 0.4581 1.1503 O.2 1 noname -0.2917 9 N1 3.4948 0.2673 -1.2049 N.3 1 noname -0.0671 10 C7 -1.1537 0.8482 0.0738 C.2 1 noname -0.0286 11 C8 4.8803 -0.0218 -0.8372 C.3 1 noname 0.0099 12 C9 3.0177 0.2882 -2.5316 C.3 1 noname -0.0054 13 C10 -2.3137 0.4819 0.9178 C.2 1 noname -0.0060 14 C11 5.6409 -0.2737 -2.1322 C.3 1 noname -0.0141 15 C12 -3.7003 0.8261 0.6221 C.2 1 noname 0.0107 16 C13 -2.0809 -0.2734 2.1324 C.2 1 noname -0.0233 17 C14 7.0811 -0.6533 -1.8708 C.3 1 noname 0.0023 18 C15 5.8302 0.9440 -3.0404 C.3 1 noname -0.0351 19 C16 -4.0878 1.4982 -0.4234 C.1 1 noname -0.0200 20 C17 -4.7726 0.4439 1.4687 C.2 1 noname 0.0199 21 C18 -3.1708 -0.6373 2.9538 C.2 1 noname -0.0099 22 N2 7.6692 -0.5971 -3.2103 N.3 1 noname -0.3032 23 C19 7.0423 0.5493 -3.9012 C.3 1 noname -0.0014 24 C20 -4.3040 2.1168 -1.4229 C.1 1 noname -0.0287 25 N3 -4.4419 -0.2691 2.5899 N.2 1 noname -0.2620 26 C21 -6.1565 0.7925 1.1605 C.3 1 noname 0.0381 27 C22 9.1096 -0.3720 -3.1011 C.3 1 noname -0.0046 28 C23 -4.4383 2.7819 -2.5201 C.2 1 noname -0.0258 29 C24 9.7243 -0.3132 -4.5009 C.3 1 noname -0.0524 30 C25 -4.4215 2.1110 -3.7783 C.2 1 noname 0.0129 31 C26 -4.6303 4.1955 -2.4724 C.2 1 noname -0.0244 32 N4 -4.6539 2.8757 -4.9027 N.2 1 noname -0.2633 33 C27 -4.8672 4.9610 -3.6499 C.2 1 noname -0.0315 34 C28 -4.8840 4.2352 -4.8755 C.2 1 noname 0.0172 35 N5 -5.1275 4.8847 -6.0219 N.3 1 noname -0.1209 36 H1 -0.4968 2.5815 -2.9391 H 1 noname 0.0653 37 H2 0.4342 -0.0736 1.2772 H 1 noname 0.0638 38 H3 -2.3095 1.8973 -1.4561 H 1 noname 0.0630 39 H4 5.2789 0.8860 -0.3844 H 1 noname 0.0439 40 H5 4.8649 -0.9524 -0.2699 H 1 noname 0.0439 41 H6 2.8896 -0.7340 -2.8878 H 1 noname 0.0399 42 H7 2.0599 0.8074 -2.5651 H 1 noname 0.0399 43 H8 3.7348 0.8074 -3.1675 H 1 noname 0.0399 44 H9 5.0250 -1.0467 -2.5919 H 1 noname 0.0329 45 H10 -1.0757 -0.5708 2.4313 H 1 noname 0.0645 46 H11 7.5456 0.1287 -1.2702 H 1 noname 0.0433 47 H12 7.1144 -1.6900 -1.5357 H 1 noname 0.0433 48 H13 4.9596 1.0182 -3.6921 H 1 noname 0.0283 49 H14 6.1172 1.7900 -2.4159 H 1 noname 0.0283 50 H15 -3.0304 -1.2054 3.8734 H 1 noname 0.0839 51 H16 6.6741 0.1803 -4.8584 H 1 noname 0.0430 52 H17 7.7609 1.3685 -3.8728 H 1 noname 0.0430 53 H18 -6.7112 0.9323 2.0883 H 1 noname 0.0296 54 H19 -6.1783 1.7158 0.5816 H 1 noname 0.0296 55 H20 -6.6131 -0.0102 0.5816 H 1 noname 0.0296 56 H21 9.2261 0.6131 -2.6493 H 1 noname 0.0427 57 H22 9.5140 -1.2521 -2.6011 H 1 noname 0.0427 58 H23 9.8861 -1.3262 -4.8695 H 1 noname 0.0243 59 H24 9.0474 0.2142 -5.1731 H 1 noname 0.0243 60 H25 10.6772 0.2142 -4.4575 H 1 noname 0.0243 61 H26 -4.2359 1.0416 -3.8781 H 1 noname 0.0853 62 H27 -4.5951 4.7050 -1.5094 H 1 noname 0.0637 63 H28 -5.0263 6.0388 -3.6153 H 1 noname 0.0656 64 H29 -6.0749 5.1295 -6.2722 H 1 noname 0.1257 65 H30 -4.3637 5.1295 -6.6358 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 10 1 11 9 11 1 12 9 12 1 13 10 13 1 14 14 11 1 15 13 15 2 16 13 16 1 17 14 17 1 18 14 18 1 19 15 19 1 20 15 20 1 21 16 21 2 22 17 22 1 23 18 23 1 24 19 24 3 25 20 25 2 26 20 26 1 27 21 25 1 28 22 27 1 29 22 23 1 30 24 28 1 31 27 29 1 32 28 30 2 33 28 31 1 34 30 32 1 35 31 33 2 36 32 34 2 37 33 34 1 38 34 35 1 39 4 36 1 40 6 37 1 41 7 38 1 42 11 39 1 43 11 40 1 44 12 41 1 45 12 42 1 46 12 43 1 47 14 44 1 48 16 45 1 49 17 46 1 50 17 47 1 51 18 48 1 52 18 49 1 53 21 50 1 54 23 51 1 55 23 52 1 56 26 53 1 57 26 54 1 58 26 55 1 59 27 56 1 60 27 57 1 61 29 58 1 62 29 59 1 63 29 60 1 64 30 61 1 65 31 62 1 66 33 63 1 67 35 64 1 68 35 65 1 @SUBSTRUCTURE 1 noname 1