@MOLECULE 178274 73 78 1 SMALL USER_CHARGES @ATOM 1 F1 4.0196 5.1387 4.3170 F 1 noname -0.1579 2 C1 4.2961 5.3372 3.0613 C.2 1 noname 0.0542 3 C2 5.3954 6.2110 2.6822 C.2 1 noname 0.0417 4 C3 3.5255 4.7012 2.0485 C.2 1 noname 0.0296 5 N1 6.1436 6.9678 3.5510 N.3 1 noname -0.1114 6 C4 5.7942 6.3706 1.3234 C.2 1 noname -0.0111 7 C5 3.8581 4.9339 0.6636 C.2 1 noname -0.0137 8 C6 5.5649 7.4521 4.7451 C.2 1 noname 0.1219 9 C7 5.0174 5.7182 0.3284 C.2 1 noname -0.0241 10 C8 3.0620 4.3691 -0.4049 C.2 1 noname 0.0740 11 O1 4.3184 7.4228 4.8326 O.2 1 noname -0.2541 12 N2 6.2791 7.9653 5.8447 N.3 1 noname -0.1232 13 N3 2.5479 3.1371 -0.1333 N.2 1 noname -0.2341 14 C9 2.7584 4.9491 -1.6825 C.2 1 noname 0.0434 15 C10 5.6457 8.1729 7.0498 C.2 1 noname -0.0051 16 C11 1.7808 2.4227 -0.9794 C.2 1 noname 0.1044 17 C12 3.1987 6.3084 -2.0867 C.2 1 noname 0.0378 18 C13 1.9643 4.1955 -2.5841 C.2 1 noname 0.1078 19 C14 6.4895 8.8492 7.9801 C.2 1 noname -0.0092 20 C15 4.2904 7.7703 7.3924 C.2 1 noname -0.0127 21 N4 1.5270 2.9690 -2.1965 N.2 1 noname -0.2053 22 N5 1.2519 1.2240 -0.5896 N.3 1 noname -0.0489 23 O2 4.3974 6.6491 -2.1843 O.2 1 noname -0.2885 24 N6 2.0653 7.2126 -2.3607 N.3 1 noname -0.0628 25 O3 1.6097 4.5932 -3.8562 O.3 1 noname -0.2253 26 C16 5.9604 9.1387 9.2697 C.2 1 noname 0.0056 27 C17 3.8097 8.0818 8.6946 C.2 1 noname 0.0012 28 C18 0.2636 1.0785 0.4466 C.3 1 noname 0.0412 29 C19 1.4064 -0.0214 -1.2838 C.3 1 noname 0.0412 30 C20 1.5385 7.1051 -3.7383 C.3 1 noname 0.0351 31 C21 1.5341 8.0964 -1.3989 C.3 1 noname -0.0053 32 C22 0.7946 5.7754 -4.0053 C.3 1 noname 0.0843 33 N7 4.6655 8.7455 9.5504 N.2 1 noname -0.2641 34 C23 6.7653 9.8333 10.2703 C.3 1 noname 0.0324 35 C24 0.8665 0.1466 1.5649 C.3 1 noname 0.0628 36 C25 -0.8456 0.3680 -0.3710 C.3 1 noname -0.0332 37 C26 2.1099 -1.0301 -0.2928 C.3 1 noname 0.0628 38 C27 -0.0879 -0.3593 -1.5201 C.3 1 noname -0.0332 39 C28 0.1886 5.8032 -5.4099 C.3 1 noname -0.0342 40 C29 -0.2917 5.6769 -2.9324 C.3 1 noname -0.0342 41 O4 1.3838 -1.1044 0.9865 O.3 1 noname -0.3780 42 H1 2.6977 4.0493 2.3278 H 1 noname 0.0660 43 H2 7.1057 7.1653 3.3153 H 1 noname 0.1386 44 H3 6.6633 6.9710 1.0544 H 1 noname 0.0640 45 H4 5.3173 5.8215 -0.7144 H 1 noname 0.0630 46 H5 7.2613 8.1879 5.7678 H 1 noname 0.1385 47 H6 7.5069 9.1358 7.7138 H 1 noname 0.0658 48 H7 3.6470 7.2450 6.6865 H 1 noname 0.0655 49 H8 2.8067 7.8175 9.0295 H 1 noname 0.0839 50 H9 -0.0392 2.0183 0.9083 H 1 noname 0.0496 51 H10 2.0009 0.0422 -2.1952 H 1 noname 0.0496 52 H11 0.7998 7.9021 -3.8230 H 1 noname 0.0465 53 H12 2.4194 7.1079 -4.3803 H 1 noname 0.0465 54 H13 1.7583 7.7233 -0.3996 H 1 noname 0.0399 55 H14 1.9796 9.0829 -1.5268 H 1 noname 0.0399 56 H15 0.4539 8.1661 -1.5268 H 1 noname 0.0399 57 H16 6.4323 9.5460 11.2677 H 1 noname 0.0295 58 H17 7.8136 9.5624 10.1452 H 1 noname 0.0295 59 H18 6.6507 10.9100 10.1452 H 1 noname 0.0295 60 H19 1.7383 0.6514 1.9812 H 1 noname 0.0583 61 H20 0.0488 -0.1570 2.2185 H 1 noname 0.0583 62 H21 -1.2925 -0.3932 0.2684 H 1 noname 0.0284 63 H22 -1.4718 1.1390 -0.8198 H 1 noname 0.0284 64 H23 2.0310 -2.0279 -0.7245 H 1 noname 0.0583 65 H24 3.0885 -0.6203 -0.0425 H 1 noname 0.0583 66 H25 -0.3871 0.1015 -2.4614 H 1 noname 0.0284 67 H26 -0.2120 -1.4325 -1.3749 H 1 noname 0.0284 68 H27 0.0373 4.7823 -5.7606 H 1 noname 0.0260 69 H28 -0.7688 6.3236 -5.3823 H 1 noname 0.0260 70 H29 0.8655 6.3236 -6.0875 H 1 noname 0.0260 71 H30 0.1680 5.7186 -1.9450 H 1 noname 0.0260 72 H31 -0.9889 6.5074 -3.0439 H 1 noname 0.0260 73 H32 -0.8282 4.7347 -3.0439 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 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 22 28 1 30 22 29 1 31 24 30 1 32 24 31 1 33 25 32 1 34 26 33 2 35 26 34 1 36 27 33 1 37 28 35 1 38 28 36 1 39 29 37 1 40 29 38 1 41 30 32 1 42 32 39 1 43 32 40 1 44 35 41 1 45 36 38 1 46 37 41 1 47 4 42 1 48 5 43 1 49 6 44 1 50 9 45 1 51 12 46 1 52 19 47 1 53 20 48 1 54 27 49 1 55 28 50 1 56 29 51 1 57 30 52 1 58 30 53 1 59 31 54 1 60 31 55 1 61 31 56 1 62 34 57 1 63 34 58 1 64 34 59 1 65 35 60 1 66 35 61 1 67 36 62 1 68 36 63 1 69 37 64 1 70 37 65 1 71 38 66 1 72 38 67 1 73 39 68 1 74 39 69 1 75 39 70 1 76 40 71 1 77 40 72 1 78 40 73 1 @SUBSTRUCTURE 1 noname 1