@MOLECULE 245520 65 69 1 SMALL USER_CHARGES @ATOM 1 F1 0.4378 -0.6402 2.7509 F 1 noname -0.1243 2 C1 1.4553 -0.8732 1.9744 C.2 1 noname 0.0995 3 N1 2.4318 -1.7474 2.3572 N.2 1 noname -0.1750 4 C2 1.5666 -0.2133 0.7010 C.2 1 noname 0.0307 5 C3 3.5167 -2.0525 1.5645 C.2 1 noname 0.0705 6 C4 0.5721 0.7349 0.2552 C.2 1 noname 0.0242 7 C5 2.7228 -0.5517 -0.0956 C.2 1 noname -0.0029 8 O1 4.4247 -2.9387 2.0255 O.3 1 noname -0.2402 9 C6 3.7211 -1.4740 0.2813 C.2 1 noname 0.0022 10 C7 -0.1447 1.5527 1.2115 C.2 1 noname 0.0577 11 C8 0.2920 0.8603 -1.1452 C.2 1 noname 0.0085 12 C9 4.0519 -4.2494 1.6262 C.3 1 noname 0.0563 13 F2 0.1443 1.4292 2.4740 F 1 noname -0.1594 14 C10 -1.1415 2.4768 0.8366 C.2 1 noname 0.0455 15 C11 -0.6765 1.7910 -1.5424 C.2 1 noname 0.0154 16 C12 5.0811 -5.2538 2.1487 C.3 1 noname -0.0162 17 C13 -1.3771 2.5689 -0.5545 C.2 1 noname 0.0446 18 C14 -1.0236 1.9657 -2.8824 C.2 1 noname 0.0302 19 C15 4.6794 -6.6661 1.7184 C.3 1 noname -0.0002 20 N2 -2.3434 3.4296 -0.9659 N.2 1 noname -0.2393 21 N3 -0.5380 1.4008 -3.9960 N.3 1 noname -0.1035 22 C16 -2.0530 2.8310 -3.2290 C.2 1 noname 0.0321 23 N4 5.6628 -7.6258 2.2177 N.3 1 noname -0.3092 24 C17 -2.7246 3.6010 -2.2588 C.2 1 noname 0.0277 25 C18 -1.2932 1.8678 -5.0097 C.2 1 noname 0.1307 26 C19 0.5435 0.5008 -4.0886 C.3 1 noname 0.0470 27 N5 -2.2238 2.7366 -4.5485 N.3 1 noname -0.1058 28 C20 5.2790 -8.9753 1.8066 C.3 1 noname -0.0136 29 C21 5.7135 -7.5569 3.6772 C.3 1 noname -0.0136 30 O2 -1.1541 1.5439 -6.2090 O.2 1 noname -0.2509 31 C22 1.8428 1.2836 -4.2882 C.3 1 noname 0.0632 32 C23 0.3258 -0.4376 -5.2772 C.3 1 noname -0.0322 33 C24 -3.1915 3.4142 -5.3183 C.3 1 noname 0.0008 34 O3 2.9319 0.3773 -4.3814 O.3 1 noname -0.3796 35 C25 1.4992 -1.4142 -5.3777 C.3 1 noname -0.0280 36 C26 2.8475 -0.8371 -5.1166 C.3 1 noname 0.0468 37 H1 2.8533 -0.0696 -1.0645 H 1 noname 0.0632 38 H2 4.5698 -1.7165 -0.3582 H 1 noname 0.0667 39 H3 0.8063 0.2587 -1.8946 H 1 noname 0.0637 40 H4 3.1035 -4.4469 2.1258 H 1 noname 0.0573 41 H5 4.1044 -4.2477 0.5374 H 1 noname 0.0573 42 H6 -1.6881 3.0742 1.5663 H 1 noname 0.0676 43 H7 6.0229 -5.0284 1.6484 H 1 noname 0.0303 44 H8 5.0220 -5.2276 3.2368 H 1 noname 0.0303 45 H9 3.7422 -6.9084 2.2195 H 1 noname 0.0431 46 H10 4.7431 -6.7092 0.6311 H 1 noname 0.0431 47 H11 -3.5168 4.3093 -2.5015 H 1 noname 0.0857 48 H12 0.5434 -0.0422 -3.1435 H 1 noname 0.0500 49 H13 5.1046 -9.5887 2.6906 H 1 noname 0.0394 50 H14 4.3671 -8.9283 1.2113 H 1 noname 0.0394 51 H15 6.0792 -9.4152 1.2113 H 1 noname 0.0394 52 H16 5.7278 -8.5663 4.0883 H 1 noname 0.0394 53 H17 6.6147 -7.0266 3.9848 H 1 noname 0.0394 54 H18 4.8359 -7.0266 4.0466 H 1 noname 0.0394 55 H19 1.7930 1.7791 -5.2578 H 1 noname 0.0583 56 H20 2.0270 1.8678 -3.3865 H 1 noname 0.0583 57 H21 -0.5596 -1.0317 -5.0510 H 1 noname 0.0284 58 H22 0.3528 0.1802 -6.1749 H 1 noname 0.0284 59 H23 -3.9004 3.9107 -4.6557 H 1 noname 0.0404 60 H24 -2.7005 4.1569 -5.9472 H 1 noname 0.0404 61 H25 -3.7215 2.6989 -5.9472 H 1 noname 0.0404 62 H26 1.3493 -2.1451 -4.5831 H 1 noname 0.0290 63 H27 1.5305 -1.7386 -6.4178 H 1 noname 0.0290 64 H28 3.2546 -0.5789 -6.0942 H 1 noname 0.0566 65 H29 3.3632 -1.5606 -4.4852 H 1 noname 0.0566 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 2 7 5 8 1 8 5 9 2 9 6 10 1 10 6 11 2 11 7 9 1 12 8 12 1 13 10 13 1 14 10 14 2 15 11 15 1 16 12 16 1 17 14 17 1 18 15 18 2 19 15 17 1 20 16 19 1 21 17 20 2 22 18 21 1 23 18 22 1 24 19 23 1 25 20 24 1 26 21 25 1 27 26 21 1 28 22 27 1 29 22 24 2 30 23 28 1 31 23 29 1 32 25 30 2 33 25 27 1 34 26 31 1 35 26 32 1 36 27 33 1 37 31 34 1 38 32 35 1 39 34 36 1 40 35 36 1 41 7 37 1 42 9 38 1 43 11 39 1 44 12 40 1 45 12 41 1 46 14 42 1 47 16 43 1 48 16 44 1 49 19 45 1 50 19 46 1 51 24 47 1 52 26 48 1 53 28 49 1 54 28 50 1 55 28 51 1 56 29 52 1 57 29 53 1 58 29 54 1 59 31 55 1 60 31 56 1 61 32 57 1 62 32 58 1 63 33 59 1 64 33 60 1 65 33 61 1 66 35 62 1 67 35 63 1 68 36 64 1 69 36 65 1 @SUBSTRUCTURE 1 noname 1