@MOLECULE 178261 64 68 1 SMALL USER_CHARGES @ATOM 1 F1 3.8310 5.1533 4.4158 F 1 noname -0.1580 2 C1 4.0953 5.3835 3.1629 C.2 1 noname 0.0539 3 C2 5.1460 6.2255 2.8176 C.2 1 noname 0.0417 4 C3 3.3271 4.7875 2.1697 C.2 1 noname 0.0296 5 N1 5.8866 6.8001 3.7752 N.3 1 noname -0.1228 6 C4 5.4284 6.4715 1.4790 C.2 1 noname -0.0114 7 C5 3.6095 5.0335 0.8311 C.2 1 noname -0.0140 8 C6 6.4521 7.9954 3.5582 C.2 1 noname 0.0391 9 C7 4.6602 5.8755 0.4858 C.2 1 noname -0.0241 10 C8 2.8412 4.4375 -0.1622 C.2 1 noname 0.0740 11 O1 7.1429 8.5314 4.4515 O.2 1 noname -0.2746 12 N2 6.2768 8.6162 2.3837 N.3 1 noname -0.0605 13 N3 2.2582 3.2199 0.0427 N.2 1 noname -0.2341 14 C9 2.6467 5.0766 -1.4035 C.2 1 noname 0.0434 15 C10 6.8718 9.8739 2.1554 C.3 1 noname -0.0076 16 C11 1.5074 2.5817 -0.8965 C.2 1 noname 0.1044 17 C12 3.2761 6.4089 -1.6074 C.2 1 noname 0.0378 18 C13 1.8938 4.3840 -2.4029 C.2 1 noname 0.1078 19 N4 1.3311 3.1685 -2.1214 N.2 1 noname -0.2053 20 N5 0.8797 1.3975 -0.5840 N.3 1 noname -0.0489 21 O2 4.4841 6.6353 -1.3791 O.2 1 noname -0.2885 22 N6 2.3331 7.4500 -2.1096 N.3 1 noname -0.0628 23 O3 1.7013 4.8536 -3.6898 O.3 1 noname -0.2253 24 C14 -0.1479 1.3650 0.4121 C.3 1 noname 0.0412 25 C15 0.9484 0.1241 -1.2602 C.3 1 noname 0.0412 26 C16 1.9675 7.2990 -3.5421 C.3 1 noname 0.0351 27 C17 1.8323 8.4869 -1.2959 C.3 1 noname -0.0053 28 C18 1.0000 6.1126 -3.7796 C.3 1 noname 0.0843 29 C19 0.3459 0.4050 1.5657 C.3 1 noname 0.0628 30 C20 -1.2831 0.7720 -0.4693 C.3 1 noname -0.0332 31 C21 1.4617 -0.9642 -0.2263 C.3 1 noname 0.0628 32 C22 -0.5609 -0.0578 -1.5690 C.3 1 noname -0.0332 33 C23 0.3626 6.2436 -5.1644 C.3 1 noname -0.0342 34 C24 -0.0363 6.1378 -2.6544 C.3 1 noname -0.0342 35 O4 0.6851 -0.9160 1.0245 O.3 1 noname -0.3780 36 H1 2.5031 4.1272 2.4404 H 1 noname 0.0660 37 H2 6.0187 6.3322 4.6605 H 1 noname 0.1386 38 H3 6.2523 7.1317 1.2083 H 1 noname 0.0640 39 H4 4.8816 6.0683 -0.5639 H 1 noname 0.0630 40 H5 5.7117 8.1487 1.6893 H 1 noname 0.1320 41 H6 7.0962 10.3485 3.1106 H 1 noname 0.0397 42 H7 7.7940 9.7423 1.5895 H 1 noname 0.0397 43 H8 6.1850 10.5034 1.5895 H 1 noname 0.0397 44 H9 -0.3915 2.3243 0.8688 H 1 noname 0.0496 45 H10 1.6079 0.1220 -2.1281 H 1 noname 0.0496 46 H11 1.4241 8.2082 -3.7995 H 1 noname 0.0465 47 H12 2.8985 7.0570 -4.0546 H 1 noname 0.0465 48 H13 1.9612 8.2201 -0.2470 H 1 noname 0.0399 49 H14 2.3757 9.4082 -1.5059 H 1 noname 0.0399 50 H15 0.7729 8.6341 -1.5059 H 1 noname 0.0399 51 H16 1.2825 0.8043 1.9546 H 1 noname 0.0583 52 H17 -0.4940 0.2318 2.2386 H 1 noname 0.0583 53 H18 -1.8521 0.0773 0.1486 H 1 noname 0.0284 54 H19 -1.7881 1.6035 -0.9608 H 1 noname 0.0284 55 H20 1.2563 -1.9473 -0.6498 H 1 noname 0.0583 56 H21 2.4784 -0.6959 0.0607 H 1 noname 0.0583 57 H22 -0.7634 0.4132 -2.5309 H 1 noname 0.0284 58 H23 -0.8088 -1.1077 -1.4133 H 1 noname 0.0284 59 H24 0.1744 5.2508 -5.5731 H 1 noname 0.0260 60 H25 -0.5788 6.7867 -5.0811 H 1 noname 0.0260 61 H26 1.0381 6.7867 -5.8254 H 1 noname 0.0260 62 H27 -0.2939 5.1163 -2.3747 H 1 noname 0.0260 63 H28 0.3779 6.6575 -1.7905 H 1 noname 0.0260 64 H29 -0.9313 6.6575 -2.9963 H 1 noname 0.0260 @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 16 19 2 20 16 20 1 21 17 21 2 22 17 22 1 23 18 23 1 24 18 19 1 25 20 24 1 26 20 25 1 27 22 26 1 28 22 27 1 29 23 28 1 30 24 29 1 31 24 30 1 32 25 31 1 33 25 32 1 34 26 28 1 35 28 33 1 36 28 34 1 37 29 35 1 38 30 32 1 39 31 35 1 40 4 36 1 41 5 37 1 42 6 38 1 43 9 39 1 44 12 40 1 45 15 41 1 46 15 42 1 47 15 43 1 48 24 44 1 49 25 45 1 50 26 46 1 51 26 47 1 52 27 48 1 53 27 49 1 54 27 50 1 55 29 51 1 56 29 52 1 57 30 53 1 58 30 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 34 62 1 67 34 63 1 68 34 64 1 @SUBSTRUCTURE 1 noname 1