@MOLECULE 50119619 66 70 1 SMALL USER_CHARGES @ATOM 1 F1 2.7415 -3.8629 -11.7553 F 1 noname -0.1465 2 C1 2.5540 -3.3052 -10.5949 C.2 1 noname 0.0784 3 C2 3.4451 -2.3184 -10.0741 C.2 1 noname 0.0791 4 C3 1.4477 -3.6404 -9.7644 C.2 1 noname 0.0232 5 O1 4.5129 -1.9314 -10.8038 O.3 1 noname -0.2346 6 N1 3.2276 -1.7588 -8.8392 N.2 1 noname -0.2145 7 C4 1.2083 -3.0455 -8.4891 C.2 1 noname 0.0044 8 C5 4.1509 -0.8318 -11.6262 C.3 1 noname 0.0441 9 C6 2.1664 -2.0799 -8.0243 C.2 1 noname 0.0029 10 N2 0.0932 -3.4228 -7.7676 N.3 1 noname 0.0211 11 C7 -0.2419 -2.8297 -6.5938 C.2 1 noname 0.0711 12 N3 -0.4069 -1.4909 -6.4804 N.2 1 noname -0.1972 13 C8 -0.1162 -3.4285 -5.3410 C.2 1 noname -0.0950 14 C9 -0.2855 -1.2014 -5.1827 C.2 1 noname -0.0236 15 N4 -0.1379 -2.3736 -4.4998 N.3 1 noname -0.1009 16 C10 0.0458 -4.8083 -5.0188 C.2 1 noname 0.0895 17 C11 -0.3487 0.0846 -4.5695 C.2 1 noname 0.0077 18 C12 -0.0944 -2.4185 -3.1561 C.2 1 noname -0.0826 19 N5 -0.4259 -5.7670 -5.8737 N.2 1 noname -0.2175 20 N6 0.6246 -5.1745 -3.8282 N.2 1 noname -0.2387 21 C13 -0.3636 0.0278 -3.1451 C.2 1 noname -0.0068 22 C14 -0.2724 -1.2172 -2.4203 C.2 1 noname -0.0100 23 C15 -0.3722 -7.0804 -5.5191 C.2 1 noname 0.0978 24 C16 0.6852 -6.4793 -3.4567 C.2 1 noname 0.0700 25 N7 -0.3179 -1.3814 -1.0461 N.3 1 noname -0.1274 26 N8 0.1704 -7.4144 -4.3076 N.2 1 noname -0.2315 27 N9 -0.8420 -8.0287 -6.3410 N.3 1 noname -0.0770 28 C17 1.2838 -6.8708 -2.1839 C.3 1 noname 0.0698 29 C18 0.6572 -0.6844 -0.2216 C.3 1 noname 0.0165 30 C19 -1.2446 -2.3384 -0.4238 C.3 1 noname 0.0165 31 C20 1.1806 -1.5253 0.9820 C.3 1 noname 0.0203 32 C21 -0.4085 -3.4621 0.2593 C.3 1 noname 0.0203 33 N10 0.8897 -2.9903 0.8491 N.3 1 noname -0.0604 34 C22 1.7966 -3.8870 1.2604 C.2 1 noname -0.0331 35 O2 1.5601 -5.1096 1.1524 O.2 1 noname -0.2910 36 N11 2.9569 -3.4729 1.7875 N.3 1 noname -0.0660 37 C23 3.9111 -4.4165 2.2203 C.3 1 noname -0.0048 38 C24 3.2236 -2.0938 1.9094 C.3 1 noname -0.0048 39 H1 0.7461 -4.3929 -10.1244 H 1 noname 0.0672 40 H2 3.8721 0.0148 -10.9988 H 1 noname 0.0535 41 H3 4.9966 -0.5548 -12.2555 H 1 noname 0.0535 42 H4 3.3060 -1.1114 -12.2555 H 1 noname 0.0535 43 H5 2.0882 -1.5908 -7.0533 H 1 noname 0.0857 44 H6 -0.5015 -4.1627 -8.1125 H 1 noname 0.1358 45 H7 -0.3822 1.0171 -5.1329 H 1 noname 0.0660 46 H8 0.0776 -3.3858 -2.6841 H 1 noname 0.0813 47 H9 -0.4472 0.9644 -2.5938 H 1 noname 0.0641 48 H10 -1.8028 -7.9979 -6.6508 H 1 noname 0.1273 49 H11 -0.2352 -8.7744 -6.6508 H 1 noname 0.1273 50 H12 1.3155 -7.9582 -2.1164 H 1 noname 0.0312 51 H13 2.2968 -6.4731 -2.1212 H 1 noname 0.0312 52 H14 0.6860 -6.4731 -1.3637 H 1 noname 0.0312 53 H15 1.5040 -0.5132 -0.8862 H 1 noname 0.0448 54 H16 0.1093 0.1622 0.1922 H 1 noname 0.0448 55 H17 -1.7671 -1.7861 0.3574 H 1 noname 0.0448 56 H18 -1.8067 -2.7880 -1.2423 H 1 noname 0.0448 57 H19 2.2677 -1.4467 0.9700 H 1 noname 0.0449 58 H20 0.6204 -1.2002 1.8587 H 1 noname 0.0449 59 H21 -0.9953 -3.8108 1.1091 H 1 noname 0.0449 60 H22 -0.1244 -4.1588 -0.5294 H 1 noname 0.0449 61 H23 3.9327 -4.4378 3.3099 H 1 noname 0.0399 62 H24 3.6434 -5.4033 1.8428 H 1 noname 0.0399 63 H25 4.8949 -4.1376 1.8428 H 1 noname 0.0399 64 H26 3.2754 -1.8256 2.9646 H 1 noname 0.0399 65 H27 4.1745 -1.8637 1.4289 H 1 noname 0.0399 66 H28 2.4269 -1.5258 1.4289 H 1 noname 0.0399 @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 10 11 1 12 11 12 1 13 11 13 2 14 12 14 2 15 13 15 1 16 13 16 1 17 14 17 1 18 14 15 1 19 15 18 1 20 16 19 2 21 16 20 1 22 17 21 2 23 18 22 2 24 19 23 1 25 20 24 2 26 21 22 1 27 22 25 1 28 23 26 2 29 23 27 1 30 24 28 1 31 24 26 1 32 25 29 1 33 25 30 1 34 29 31 1 35 30 32 1 36 31 33 1 37 32 33 1 38 33 34 1 39 34 35 2 40 34 36 1 41 36 37 1 42 36 38 1 43 4 39 1 44 8 40 1 45 8 41 1 46 8 42 1 47 9 43 1 48 10 44 1 49 17 45 1 50 18 46 1 51 21 47 1 52 27 48 1 53 27 49 1 54 28 50 1 55 28 51 1 56 28 52 1 57 29 53 1 58 29 54 1 59 30 55 1 60 30 56 1 61 31 57 1 62 31 58 1 63 32 59 1 64 32 60 1 65 37 61 1 66 37 62 1 67 37 63 1 68 38 64 1 69 38 65 1 70 38 66 1 @SUBSTRUCTURE 1 noname 1