@MOLECULE 116029 69 72 1 SMALL USER_CHARGES @ATOM 1 F1 2.9038 -1.2488 3.0033 F 1 noname -0.1568 2 C1 1.7058 -0.7547 3.1180 C.2 1 noname 0.0675 3 C2 1.3467 0.0449 4.2393 C.2 1 noname 0.0465 4 C3 0.7181 -0.9963 2.1296 C.2 1 noname 0.0321 5 C4 2.4276 0.2885 5.2122 C.2 1 noname 0.0318 6 C5 0.0333 0.5827 4.4402 C.2 1 noname 0.0036 7 C6 -0.6046 -0.4608 2.2612 C.2 1 noname -0.0001 8 O1 2.7085 -0.5960 6.0495 O.2 1 noname -0.2914 9 N1 3.1962 1.5750 5.2176 N.3 1 noname -0.0651 10 C7 -0.9459 0.3323 3.4325 C.2 1 noname -0.0217 11 C8 -1.5706 -0.6941 1.2055 C.2 1 noname 0.0476 12 C9 3.4695 2.0120 6.6198 C.3 1 noname 0.0065 13 C10 2.8056 2.7143 4.3173 C.3 1 noname 0.0065 14 N2 -2.5097 0.2979 1.0616 N.2 1 noname -0.2222 15 C11 -1.6245 -1.8304 0.3148 C.2 1 noname 0.0406 16 C12 2.2148 2.6585 7.2877 C.3 1 noname -0.0343 17 C13 1.5782 3.5320 4.8296 C.3 1 noname -0.0343 18 C14 -3.5155 0.2767 0.1389 C.2 1 noname 0.0454 19 C15 -0.8280 -2.8885 0.2632 C.1 1 noname -0.0101 20 C16 -2.6710 -1.8315 -0.6234 C.2 1 noname 0.0370 21 C17 1.5931 3.7614 6.3758 C.3 1 noname -0.0105 22 N3 -3.5672 -0.8089 -0.6859 N.2 1 noname -0.2309 23 C18 -0.1243 -3.8657 0.1836 C.1 1 noname -0.0268 24 C19 -2.7995 -2.9526 -1.5499 C.3 1 noname 0.0467 25 C20 0.1768 4.0827 6.8573 C.3 1 noname 0.0622 26 C21 0.6604 -4.9380 0.1102 C.2 1 noname -0.0250 27 C22 -4.1584 -3.6266 -1.3495 C.3 1 noname -0.0597 28 O2 0.2271 4.5495 8.1975 O.3 1 noname -0.3900 29 C23 -0.6839 2.8196 6.7892 C.3 1 noname -0.0361 30 C24 -0.4328 5.1642 5.9631 C.3 1 noname -0.0361 31 C25 1.8683 -4.9933 0.8733 C.2 1 noname 0.0133 32 C26 0.3215 -6.0566 -0.7227 C.2 1 noname -0.0239 33 N4 2.6446 -6.1307 0.7620 N.2 1 noname -0.2618 34 C27 1.1385 -7.2210 -0.8220 C.2 1 noname -0.0301 35 C28 2.3254 -7.2111 -0.0374 C.2 1 noname 0.0185 36 N5 3.1479 -8.2683 -0.0746 N.3 1 noname -0.1129 37 C29 4.4176 -7.8600 -0.5320 C.3 1 noname -0.0101 38 H1 0.9781 -1.5997 1.2599 H 1 noname 0.0660 39 H2 -0.2127 1.1627 5.3296 H 1 noname 0.0631 40 H3 -1.9475 0.7440 3.5565 H 1 noname 0.0629 41 H4 3.6887 1.0973 7.1706 H 1 noname 0.0435 42 H5 4.2254 2.7930 6.5374 H 1 noname 0.0435 43 H6 3.6584 3.3929 4.3316 H 1 noname 0.0435 44 H7 2.4978 2.2453 3.3827 H 1 noname 0.0435 45 H8 1.4676 1.8690 7.3681 H 1 noname 0.0283 46 H9 2.5704 3.1658 8.1846 H 1 noname 0.0283 47 H10 1.6671 4.5202 4.3784 H 1 noname 0.0283 48 H11 0.7020 2.9166 4.6256 H 1 noname 0.0283 49 H12 -4.2414 1.0864 0.0643 H 1 noname 0.1061 50 H13 2.2696 4.6064 6.5034 H 1 noname 0.0333 51 H14 -2.7919 -2.5178 -2.5494 H 1 noname 0.0329 52 H15 -2.0307 -3.6694 -1.2616 H 1 noname 0.0329 53 H16 -4.3605 -3.7269 -0.2832 H 1 noname 0.0234 54 H17 -4.9368 -3.0193 -1.8114 H 1 noname 0.0234 55 H18 -4.1459 -4.6138 -1.8114 H 1 noname 0.0234 56 H19 0.2495 3.7999 8.7968 H 1 noname 0.2108 57 H20 -0.9141 2.4818 7.7996 H 1 noname 0.0259 58 H21 -1.6109 3.0398 6.2597 H 1 noname 0.0259 59 H22 -0.1400 2.0374 6.2597 H 1 noname 0.0259 60 H23 -0.8726 5.9442 6.5846 H 1 noname 0.0259 61 H24 0.3452 5.5965 5.3338 H 1 noname 0.0259 62 H25 -1.2054 4.7224 5.3338 H 1 noname 0.0259 63 H26 2.1912 -4.1835 1.5275 H 1 noname 0.0853 64 H27 -0.5983 -6.0203 -1.3065 H 1 noname 0.0637 65 H28 0.8725 -8.0655 -1.4576 H 1 noname 0.0656 66 H29 2.8636 -9.1999 0.1926 H 1 noname 0.1292 67 H30 5.0622 -7.6528 0.3223 H 1 noname 0.0396 68 H31 4.8585 -8.6531 -1.1359 H 1 noname 0.0396 69 H32 4.3137 -6.9586 -1.1359 H 1 noname 0.0396 @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 2 8 5 9 1 9 6 10 2 10 7 11 1 11 7 10 1 12 9 12 1 13 9 13 1 14 11 14 2 15 11 15 1 16 12 16 1 17 13 17 1 18 14 18 1 19 15 19 1 20 15 20 2 21 16 21 1 22 17 21 1 23 18 22 2 24 19 23 3 25 20 24 1 26 20 22 1 27 21 25 1 28 23 26 1 29 24 27 1 30 25 28 1 31 25 29 1 32 25 30 1 33 26 31 2 34 26 32 1 35 31 33 1 36 32 34 2 37 33 35 2 38 34 35 1 39 35 36 1 40 36 37 1 41 4 38 1 42 6 39 1 43 10 40 1 44 12 41 1 45 12 42 1 46 13 43 1 47 13 44 1 48 16 45 1 49 16 46 1 50 17 47 1 51 17 48 1 52 18 49 1 53 21 50 1 54 24 51 1 55 24 52 1 56 27 53 1 57 27 54 1 58 27 55 1 59 28 56 1 60 29 57 1 61 29 58 1 62 29 59 1 63 30 60 1 64 30 61 1 65 30 62 1 66 31 63 1 67 32 64 1 68 34 65 1 69 36 66 1 70 37 67 1 71 37 68 1 72 37 69 1 @SUBSTRUCTURE 1 noname 1