@MOLECULE 178305 78 83 1 SMALL USER_CHARGES @ATOM 1 F1 -0.4822 2.4435 -7.5378 F 1 noname -0.1579 2 C1 0.6966 1.9936 -7.2206 C.2 1 noname 0.0542 3 C2 1.4084 1.1377 -8.1191 C.2 1 noname 0.0417 4 C3 1.2926 2.3501 -5.9703 C.2 1 noname 0.0296 5 N1 0.9065 0.9530 -9.4028 N.3 1 noname -0.1107 6 C4 2.6543 0.5099 -7.7162 C.2 1 noname -0.0111 7 C5 2.5815 1.8155 -5.6300 C.2 1 noname -0.0137 8 C6 1.7968 0.9948 -10.5206 C.2 1 noname 0.1276 9 C7 3.2396 0.8503 -6.4745 C.2 1 noname -0.0241 10 C8 3.2289 2.2431 -4.4108 C.2 1 noname 0.0740 11 O1 2.9162 1.5243 -10.3501 O.2 1 noname -0.2529 12 N2 1.5017 0.4777 -11.8133 N.3 1 noname -0.0971 13 N3 2.4288 2.3745 -3.3166 N.2 1 noname -0.2347 14 C9 4.6337 2.5170 -4.2184 C.2 1 noname 0.0430 15 C10 2.4362 0.4058 -12.8236 C.2 1 noname 0.0473 16 C11 2.8238 2.7178 -2.0666 C.2 1 noname 0.1041 17 C12 5.6084 2.4771 -5.3425 C.2 1 noname 0.0384 18 C13 5.0943 2.8359 -2.9149 C.2 1 noname 0.1077 19 N4 1.9095 0.0593 -14.0493 N.2 1 noname -0.2227 20 C14 3.8478 0.6605 -12.6878 C.2 1 noname 0.0076 21 N5 4.1713 2.9147 -1.9111 N.2 1 noname -0.2059 22 N6 1.8828 2.8407 -1.0746 N.3 1 noname -0.0527 23 O2 5.7397 1.4852 -6.0918 O.2 1 noname -0.2883 24 N7 6.4029 3.7033 -5.4959 N.3 1 noname -0.0608 25 O3 6.4216 2.9786 -2.5405 O.3 1 noname -0.2253 26 C15 2.6574 -0.0505 -15.1946 C.2 1 noname 0.0595 27 C16 4.6161 0.5437 -13.8776 C.2 1 noname 0.0190 28 C17 0.5735 3.4347 -1.4153 C.3 1 noname 0.0325 29 C18 2.2163 2.4025 0.2770 C.3 1 noname 0.0325 30 C19 7.5977 3.7699 -4.6294 C.3 1 noname 0.0353 31 C20 6.0542 4.7313 -6.3957 C.3 1 noname 0.0034 32 C21 7.2272 4.0109 -3.1466 C.3 1 noname 0.0843 33 N8 3.9953 0.2051 -15.0442 N.2 1 noname -0.2459 34 C22 2.0699 -0.4134 -16.4810 C.3 1 noname 0.0670 35 C23 6.0559 0.7838 -13.8517 C.3 1 noname 0.0351 36 C24 -0.2417 3.8901 -0.1503 C.3 1 noname 0.0713 37 C25 1.2100 2.9387 1.3665 C.3 1 noname 0.0713 38 C26 5.1449 5.7396 -5.6903 C.3 1 noname -0.0519 39 C27 8.5043 4.2081 -2.3274 C.3 1 noname -0.0342 40 C28 6.3633 5.2736 -3.1339 C.3 1 noname -0.0342 41 O4 0.6838 4.2123 0.9173 O.3 1 noname -0.3721 42 C29 -1.0505 2.7363 0.4703 C.3 1 noname -0.0229 43 C30 -0.0745 2.0919 1.4781 C.3 1 noname -0.0229 44 H1 0.7718 3.0201 -5.2862 H 1 noname 0.0660 45 H2 -0.0836 0.7919 -9.5209 H 1 noname 0.1386 46 H3 3.1539 -0.2223 -8.3505 H 1 noname 0.0640 47 H4 4.1761 0.3796 -6.1754 H 1 noname 0.0630 48 H5 0.5734 0.1415 -12.0265 H 1 noname 0.1400 49 H6 4.3093 0.9269 -11.7369 H 1 noname 0.0675 50 H7 0.8139 4.3331 -1.9839 H 1 noname 0.0462 51 H8 0.0136 2.6260 -1.8851 H 1 noname 0.0462 52 H9 2.1157 1.3176 0.2453 H 1 noname 0.0462 53 H10 3.1875 2.8542 0.4790 H 1 noname 0.0462 54 H11 8.0531 2.7814 -4.6887 H 1 noname 0.0465 55 H12 8.1511 4.6461 -4.9672 H 1 noname 0.0465 56 H13 6.9914 5.2315 -6.6395 H 1 noname 0.0433 57 H14 5.4762 4.2438 -7.1808 H 1 noname 0.0433 58 H15 2.0299 -1.4991 -16.5687 H 1 noname 0.0312 59 H16 1.0611 -0.0060 -16.5476 H 1 noname 0.0312 60 H17 2.6802 -0.0060 -17.2870 H 1 noname 0.0312 61 H18 6.3963 0.8406 -12.8178 H 1 noname 0.0295 62 H19 6.5697 -0.0328 -14.3590 H 1 noname 0.0295 63 H20 6.2768 1.7229 -14.3590 H 1 noname 0.0295 64 H21 -0.8595 4.7432 -0.4308 H 1 noname 0.0616 65 H22 1.7439 3.0113 2.3140 H 1 noname 0.0616 66 H23 5.2462 5.6272 -4.6109 H 1 noname 0.0243 67 H24 5.4312 6.7510 -5.9788 H 1 noname 0.0243 68 H25 4.1094 5.5589 -5.9788 H 1 noname 0.0243 69 H26 8.2638 4.1709 -1.2649 H 1 noname 0.0260 70 H27 9.2153 3.4173 -2.5668 H 1 noname 0.0260 71 H28 8.9437 5.1765 -2.5668 H 1 noname 0.0260 72 H29 6.1630 5.5664 -2.1032 H 1 noname 0.0260 73 H30 6.8903 6.0795 -3.6447 H 1 noname 0.0260 74 H31 5.4212 5.0744 -3.6447 H 1 noname 0.0260 75 H32 -1.8759 3.1717 1.0336 H 1 noname 0.0294 76 H33 -1.2512 2.0081 -0.3155 H 1 noname 0.0294 77 H34 0.1565 1.0874 1.1236 H 1 noname 0.0294 78 H35 -0.4833 2.2364 2.4781 H 1 noname 0.0294 @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 35 1 37 27 33 1 38 28 36 1 39 29 37 1 40 30 32 1 41 31 38 1 42 32 39 1 43 32 40 1 44 36 41 1 45 36 42 1 46 37 43 1 47 37 41 1 48 42 43 1 49 4 44 1 50 5 45 1 51 6 46 1 52 9 47 1 53 12 48 1 54 20 49 1 55 28 50 1 56 28 51 1 57 29 52 1 58 29 53 1 59 30 54 1 60 30 55 1 61 31 56 1 62 31 57 1 63 34 58 1 64 34 59 1 65 34 60 1 66 35 61 1 67 35 62 1 68 35 63 1 69 36 64 1 70 37 65 1 71 38 66 1 72 38 67 1 73 38 68 1 74 39 69 1 75 39 70 1 76 39 71 1 77 40 72 1 78 40 73 1 79 40 74 1 80 42 75 1 81 42 76 1 82 43 77 1 83 43 78 1 @SUBSTRUCTURE 1 noname 1