@MOLECULE 118796517 56 61 1 SMALL USER_CHARGES @ATOM 1 F1 1.8829 -8.9927 -4.4957 F 1 noname -0.1658 2 O1 -0.2601 -2.2981 -1.4090 O.2 1 noname -0.2824 3 N1 -2.5388 -1.6516 -1.6392 N.3 1 noname -0.0622 4 N2 -1.0434 -4.9289 -0.7891 N.2 1 noname -0.2519 5 N3 -1.6971 -5.9968 -0.4823 N.3 1 noname 0.0122 6 C1 -2.1995 -0.5154 -2.5135 C.3 1 noname 0.0265 7 C2 -1.8153 0.2915 -4.9454 C.3 1 noname -0.0391 8 C3 -3.1651 1.7354 -3.3033 C.3 1 noname -0.0391 9 C4 -0.6247 1.4883 -2.9941 C.3 1 noname -0.0391 10 C5 -0.9002 0.2730 -2.0731 C.3 1 noname -0.0315 11 C6 -3.3955 0.4763 -2.4080 C.3 1 noname -0.0315 12 C7 -2.0952 -0.9458 -4.0300 C.3 1 noname -0.0315 13 C8 -1.8462 2.4642 -2.8551 C.3 1 noname -0.0474 14 C9 -0.4896 0.9985 -4.4812 C.3 1 noname -0.0474 15 C10 -3.0229 1.2853 -4.8003 C.3 1 noname -0.0474 16 C11 -1.4704 -2.6063 -1.3564 C.2 1 noname 0.0524 17 C12 -1.9234 -3.9402 -1.0098 C.2 1 noname 0.0706 18 C13 -3.2075 -4.4317 -0.8319 C.2 1 noname 0.0233 19 C14 -3.0048 -5.7620 -0.4988 C.2 1 noname -0.0420 20 C15 -4.4384 -4.0196 -1.3290 C.2 1 noname -0.0222 21 C16 -1.1072 -7.2395 -0.1727 C.3 1 noname 0.0071 22 C17 -4.0969 -6.5901 -0.2677 C.2 1 noname -0.0319 23 C18 -5.4660 -4.9413 -1.4922 C.2 1 noname -0.0508 24 C19 -5.3542 -6.1808 -0.7892 C.2 1 noname -0.0487 25 C20 -0.3193 -7.7015 -1.3118 C.2 1 noname -0.0497 26 C21 -0.6292 -8.9086 -1.9274 C.2 1 noname -0.0390 27 C22 0.7406 -6.9342 -1.7807 C.2 1 noname -0.0390 28 C23 0.1209 -9.3484 -3.0118 C.2 1 noname -0.0066 29 C24 1.4907 -7.3740 -2.8651 C.2 1 noname -0.0066 30 C25 1.1809 -8.5811 -3.4807 C.2 1 noname 0.0189 31 H1 -1.7182 -0.0338 -5.9770 H 1 noname 0.0303 32 H2 -4.0046 2.4082 -3.1949 H 1 noname 0.0303 33 H3 0.2951 1.9613 -2.6659 H 1 noname 0.0303 34 H4 -3.0263 -1.4220 -4.3374 H 1 noname 0.0288 35 H5 -1.2694 -1.6497 -4.1334 H 1 noname 0.0288 36 H6 -4.3123 -0.0261 -2.7166 H 1 noname 0.0288 37 H7 -3.4968 0.7948 -1.3705 H 1 noname 0.0288 38 H8 -1.0140 0.6150 -1.0445 H 1 noname 0.0288 39 H9 -0.0535 -0.4103 -2.1383 H 1 noname 0.0288 40 H10 -3.9404 0.7912 -5.1199 H 1 noname 0.0272 41 H11 -2.8540 2.1606 -5.4275 H 1 noname 0.0272 42 H12 -0.2874 1.8522 -5.1280 H 1 noname 0.0272 43 H13 0.3484 0.3065 -4.5660 H 1 noname 0.0272 44 H14 -1.9414 2.7816 -1.8167 H 1 noname 0.0272 45 H15 -1.6879 3.3385 -3.4865 H 1 noname 0.0272 46 H16 -3.4289 -1.7604 -1.2692 H 1 noname 0.1320 47 H17 -4.5876 -3.0408 -1.5742 H 1 noname 0.0630 48 H18 -1.8880 -7.9673 0.0481 H 1 noname 0.0541 49 H19 -0.4586 -7.1275 0.6961 H 1 noname 0.0541 50 H20 -3.9997 -7.4595 0.2569 H 1 noname 0.0643 51 H21 -6.2680 -4.7411 -2.0898 H 1 noname 0.0622 52 H22 -6.1762 -6.7712 -0.6619 H 1 noname 0.0623 53 H23 -1.4070 -9.4717 -1.5833 H 1 noname 0.0627 54 H24 0.9680 -6.0483 -1.3289 H 1 noname 0.0627 55 H25 -0.1065 -10.2342 -3.4635 H 1 noname 0.0653 56 H26 2.2685 -6.8109 -3.2092 H 1 noname 0.0653 @BOND 1 1 30 1 2 2 16 2 3 3 6 1 4 3 16 1 5 3 46 1 6 4 5 1 7 4 17 2 8 5 19 1 9 5 21 1 10 6 10 1 11 6 11 1 12 6 12 1 13 7 12 1 14 7 14 1 15 7 15 1 16 7 31 1 17 8 11 1 18 8 13 1 19 8 15 1 20 8 32 1 21 9 10 1 22 9 13 1 23 9 14 1 24 9 33 1 25 10 38 1 26 10 39 1 27 11 36 1 28 11 37 1 29 12 34 1 30 12 35 1 31 13 44 1 32 13 45 1 33 14 42 1 34 14 43 1 35 15 40 1 36 15 41 1 37 16 17 1 38 17 18 1 39 18 19 1 40 18 20 2 41 19 22 2 42 20 23 1 43 20 47 1 44 21 25 1 45 21 48 1 46 21 49 1 47 22 24 1 48 22 50 1 49 23 24 2 50 23 51 1 51 24 52 1 52 25 26 2 53 25 27 1 54 26 28 1 55 26 53 1 56 27 29 2 57 27 54 1 58 28 30 2 59 28 55 1 60 29 30 1 61 29 56 1 @SUBSTRUCTURE 1 noname 1