@MOLECULE 115865 69 73 1 SMALL USER_CHARGES @ATOM 1 F1 0.9112 0.1614 -1.3094 F 1 noname -0.1548 2 C1 0.1156 0.6288 -0.3923 C.2 1 noname 0.0795 3 C2 0.3557 1.8989 0.2111 C.2 1 noname 0.0913 4 C3 -1.0185 -0.1102 0.0383 C.2 1 noname 0.0265 5 C4 -0.4654 2.4322 1.2477 C.2 1 noname 0.0795 6 C5 1.5080 2.6995 -0.2444 C.2 1 noname 0.0475 7 C6 -1.8878 0.4085 1.0639 C.2 1 noname 0.0121 8 F2 -0.1804 3.5768 1.7966 F 1 noname -0.1548 9 C7 -1.6021 1.6889 1.6701 C.2 1 noname 0.0265 10 O1 2.6230 2.5407 0.2978 O.2 1 noname -0.2879 11 N1 1.3582 3.7010 -1.3493 N.3 1 noname -0.0621 12 C8 -3.0544 -0.3430 1.4703 C.2 1 noname 0.0478 13 C9 2.3321 4.8186 -1.2024 C.3 1 noname 0.0076 14 C10 0.0120 4.1618 -1.8268 C.3 1 noname 0.0076 15 N2 -4.1190 0.4259 1.8892 N.2 1 noname -0.2213 16 C11 -3.1973 -1.7739 1.4642 C.2 1 noname 0.0415 17 C12 1.8657 5.9300 -0.2185 C.3 1 noname -0.0241 18 C13 -0.6610 5.2277 -0.9203 C.3 1 noname -0.0241 19 C14 -5.3127 -0.0804 2.3044 C.2 1 noname 0.0456 20 C15 -2.3080 -2.6918 1.1161 C.1 1 noname -0.0100 21 C16 -4.4399 -2.2750 1.8937 C.2 1 noname 0.0371 22 C17 0.3214 6.2484 -0.2358 C.3 1 noname 0.0123 23 N3 -5.4373 -1.4405 2.2914 N.2 1 noname -0.2300 24 C18 -1.5232 -3.5541 0.8036 C.1 1 noname -0.0269 25 C19 -4.6627 -3.7178 1.9128 C.3 1 noname 0.0467 26 N4 -0.2024 6.5576 1.1353 N.3 1 noname -0.2956 27 C20 -0.6471 -4.4938 0.4564 C.2 1 noname -0.0258 28 C21 -4.9837 -4.1655 3.3402 C.3 1 noname -0.0597 29 C22 0.1507 7.9400 1.6190 C.3 1 noname 0.0222 30 C23 -0.2363 5.4253 2.1360 C.3 1 noname 0.0222 31 C24 0.6253 -4.1201 -0.0781 C.2 1 noname 0.0129 32 C25 -0.9466 -5.8875 0.6071 C.2 1 noname -0.0243 33 C26 0.3999 8.0305 3.1561 C.3 1 noname 0.0595 34 C27 0.9379 5.5204 3.1391 C.3 1 noname 0.0595 35 N5 1.4981 -5.1368 -0.4206 N.2 1 noname -0.2633 36 C28 -0.0309 -6.9195 0.2471 C.2 1 noname -0.0315 37 O2 1.0952 6.8594 3.7053 O.3 1 noname -0.3786 38 C29 1.2170 -6.4789 -0.2786 C.2 1 noname 0.0173 39 N6 2.1346 -7.3853 -0.6418 N.3 1 noname -0.1209 40 H1 -1.2222 -1.0782 -0.4196 H 1 noname 0.0660 41 H2 -2.2467 2.0957 2.4493 H 1 noname 0.0660 42 H3 3.2198 4.3639 -0.7629 H 1 noname 0.0436 43 H4 2.3867 5.2774 -2.1897 H 1 noname 0.0436 44 H5 0.2025 4.6484 -2.7834 H 1 noname 0.0436 45 H6 -0.6222 3.2764 -1.7825 H 1 noname 0.0436 46 H7 2.0755 5.5374 0.7764 H 1 noname 0.0296 47 H8 2.3590 6.8399 -0.5605 H 1 noname 0.0296 48 H9 -1.2847 5.8204 -1.5895 H 1 noname 0.0296 49 H10 -1.1173 4.6645 -0.1062 H 1 noname 0.0296 50 H11 -6.1255 0.5687 2.6300 H 1 noname 0.1061 51 H12 0.2882 7.1479 -0.8505 H 1 noname 0.0468 52 H13 -5.5509 -3.8921 1.3055 H 1 noname 0.0329 53 H14 -3.7124 -4.1716 1.6314 H 1 noname 0.0329 54 H15 -4.9940 -5.2545 3.3858 H 1 noname 0.0234 55 H16 -4.2247 -3.7804 4.0211 H 1 noname 0.0234 56 H17 -5.9612 -3.7804 3.6305 H 1 noname 0.0234 57 H18 1.0999 8.1759 1.1378 H 1 noname 0.0454 58 H19 -0.7306 8.5473 1.4128 H 1 noname 0.0454 59 H20 -1.1526 5.5613 2.7105 H 1 noname 0.0454 60 H21 -0.0847 4.5125 1.5599 H 1 noname 0.0454 61 H22 0.9237 -3.0815 -0.2215 H 1 noname 0.0853 62 H23 -1.9156 -6.1759 1.0144 H 1 noname 0.0637 63 H24 1.0847 8.8624 3.3205 H 1 noname 0.0579 64 H25 -0.5772 8.0252 3.6392 H 1 noname 0.0579 65 H26 0.6868 4.8836 3.9874 H 1 noname 0.0579 66 H27 1.8547 5.3428 2.5769 H 1 noname 0.0579 67 H28 -0.2693 -7.9764 0.3660 H 1 noname 0.0656 68 H29 1.8658 -8.3492 -0.7787 H 1 noname 0.1257 69 H30 3.0951 -7.1046 -0.7787 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 1 8 5 9 2 9 6 10 2 10 6 11 1 11 7 12 1 12 7 9 1 13 11 13 1 14 11 14 1 15 12 15 2 16 12 16 1 17 13 17 1 18 14 18 1 19 15 19 1 20 16 20 1 21 16 21 2 22 17 22 1 23 18 22 1 24 19 23 2 25 20 24 3 26 21 25 1 27 21 23 1 28 22 26 1 29 24 27 1 30 25 28 1 31 26 29 1 32 26 30 1 33 27 31 2 34 27 32 1 35 29 33 1 36 30 34 1 37 31 35 1 38 32 36 2 39 33 37 1 40 34 37 1 41 35 38 2 42 36 38 1 43 38 39 1 44 4 40 1 45 9 41 1 46 13 42 1 47 13 43 1 48 14 44 1 49 14 45 1 50 17 46 1 51 17 47 1 52 18 48 1 53 18 49 1 54 19 50 1 55 22 51 1 56 25 52 1 57 25 53 1 58 28 54 1 59 28 55 1 60 28 56 1 61 29 57 1 62 29 58 1 63 30 59 1 64 30 60 1 65 31 61 1 66 32 62 1 67 33 63 1 68 33 64 1 69 34 65 1 70 34 66 1 71 36 67 1 72 39 68 1 73 39 69 1 @SUBSTRUCTURE 1 noname 1