@MOLECULE 178414 75 79 1 SMALL USER_CHARGES @ATOM 1 F1 6.0102 -1.7588 -1.1228 F 1 noname -0.1579 2 C1 4.7708 -1.8223 -1.5133 C.2 1 noname 0.0542 3 C2 4.3601 -2.7924 -2.5182 C.2 1 noname 0.0417 4 C3 3.8121 -0.9615 -0.9759 C.2 1 noname 0.0296 5 N1 5.1522 -3.7446 -3.0690 N.3 1 noname -0.1114 6 C4 3.0410 -2.8547 -3.0446 C.2 1 noname -0.0111 7 C5 2.4621 -1.0516 -1.4627 C.2 1 noname -0.0137 8 C6 6.1968 -4.2373 -2.2923 C.2 1 noname 0.1219 9 C7 2.0924 -1.9560 -2.5187 C.2 1 noname -0.0241 10 C8 1.4745 -0.1949 -0.8679 C.2 1 noname 0.0740 11 O1 6.2785 -3.8295 -1.1135 O.2 1 noname -0.2541 12 N2 7.1703 -5.1597 -2.7283 N.3 1 noname -0.1232 13 N3 1.9273 1.0108 -0.4841 N.2 1 noname -0.2345 14 C9 0.0888 -0.4426 -0.6377 C.2 1 noname 0.0432 15 C10 8.1516 -5.5484 -1.8623 C.2 1 noname -0.0051 16 C11 1.1848 1.9913 0.0542 C.2 1 noname 0.1043 17 C12 -0.5760 -1.7102 -0.9964 C.2 1 noname 0.0385 18 C13 -0.6833 0.5481 0.0486 C.2 1 noname 0.1077 19 C14 9.0419 -6.5095 -2.4408 C.2 1 noname -0.0092 20 C15 8.3031 -5.0559 -0.4857 C.2 1 noname -0.0127 21 N4 -0.1171 1.7439 0.3451 N.2 1 noname -0.2057 22 N5 1.8706 3.1143 0.4403 N.3 1 noname -0.0512 23 O2 -0.8494 -2.0773 -2.1596 O.2 1 noname -0.2883 24 N6 -0.8677 -2.4767 0.2280 N.3 1 noname -0.0608 25 O3 -1.9931 0.3748 0.4406 O.3 1 noname -0.2253 26 C16 10.1035 -6.9790 -1.6078 C.2 1 noname 0.0056 27 C17 9.3614 -5.5426 0.3040 C.2 1 noname 0.0012 28 C18 1.8581 3.5960 1.8318 C.3 1 noname 0.0380 29 C19 2.7333 3.7011 -0.5783 C.3 1 noname 0.0299 30 C20 -2.1319 -2.0643 0.8783 C.3 1 noname 0.0353 31 C21 -0.0307 -3.4956 0.7275 C.3 1 noname 0.0034 32 C22 -2.1355 -0.6286 1.4687 C.3 1 noname 0.0843 33 N7 10.1676 -6.4613 -0.3284 N.2 1 noname -0.2641 34 C23 11.0743 -7.9592 -2.0857 C.3 1 noname 0.0324 35 C24 3.2152 4.2709 2.2197 C.3 1 noname 0.0625 36 C25 1.5965 2.5318 2.9406 C.3 1 noname -0.0468 37 C26 4.1843 3.5887 -0.0357 C.3 1 noname 0.0600 38 C27 0.9923 -2.8891 1.6901 C.3 1 noname -0.0519 39 C28 -3.4403 -0.3945 2.2326 C.3 1 noname -0.0342 40 C29 -0.9082 -0.5158 2.3754 C.3 1 noname -0.0342 41 O4 4.3532 3.8672 1.3892 O.3 1 noname -0.3783 42 H1 4.1060 -0.2473 -0.2067 H 1 noname 0.0660 43 H2 4.9736 -4.0697 -4.0084 H 1 noname 0.1386 44 H3 2.7668 -3.5661 -3.8236 H 1 noname 0.0640 45 H4 1.0810 -1.9604 -2.9253 H 1 noname 0.0630 46 H5 7.1648 -5.5427 -3.6628 H 1 noname 0.1385 47 H6 8.9178 -6.8656 -3.4635 H 1 noname 0.0658 48 H7 7.6251 -4.3239 -0.0469 H 1 noname 0.0655 49 H8 9.5438 -5.2302 1.3322 H 1 noname 0.0839 50 H9 1.0035 4.2677 1.7507 H 1 noname 0.0493 51 H10 2.6447 3.0670 -1.4604 H 1 noname 0.0459 52 H11 2.4676 4.7566 -0.6370 H 1 noname 0.0459 53 H12 -2.8682 -2.0696 0.0746 H 1 noname 0.0465 54 H13 -2.2412 -2.7455 1.7221 H 1 noname 0.0465 55 H14 -0.6861 -4.1533 1.2984 H 1 noname 0.0433 56 H15 0.5055 -3.8798 -0.1403 H 1 noname 0.0433 57 H16 11.5526 -8.4421 -1.2336 H 1 noname 0.0295 58 H17 10.5652 -8.7099 -2.6902 H 1 noname 0.0295 59 H18 11.8298 -7.4573 -2.6902 H 1 noname 0.0295 60 H19 3.1052 5.3384 2.0290 H 1 noname 0.0582 61 H20 3.4706 3.9193 3.2194 H 1 noname 0.0582 62 H21 1.6966 1.5328 2.5162 H 1 noname 0.0247 63 H22 2.3213 2.6592 3.7447 H 1 noname 0.0247 64 H23 0.5888 2.6592 3.3361 H 1 noname 0.0247 65 H24 4.4759 2.5437 -0.1401 H 1 noname 0.0580 66 H25 4.7634 4.3682 -0.5307 H 1 noname 0.0580 67 H26 0.6791 -3.0748 2.7175 H 1 noname 0.0243 68 H27 1.9672 -3.3458 1.5193 H 1 noname 0.0243 69 H28 1.0594 -1.8146 1.5193 H 1 noname 0.0243 70 H29 -3.2451 -0.4295 3.3044 H 1 noname 0.0260 71 H30 -3.8456 0.5823 1.9688 H 1 noname 0.0260 72 H31 -4.1598 -1.1697 1.9688 H 1 noname 0.0260 73 H32 -1.2232 -0.5447 3.4185 H 1 noname 0.0260 74 H33 -0.2321 -1.3474 2.1768 H 1 noname 0.0260 75 H34 -0.3950 0.4251 2.1768 H 1 noname 0.0260 @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 28 22 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 33 1 37 28 35 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 35 41 1 45 37 41 1 46 4 42 1 47 5 43 1 48 6 44 1 49 9 45 1 50 12 46 1 51 19 47 1 52 20 48 1 53 27 49 1 54 28 50 1 55 29 51 1 56 29 52 1 57 30 53 1 58 30 54 1 59 31 55 1 60 31 56 1 61 34 57 1 62 34 58 1 63 34 59 1 64 35 60 1 65 35 61 1 66 36 62 1 67 36 63 1 68 36 64 1 69 37 65 1 70 37 66 1 71 38 67 1 72 38 68 1 73 38 69 1 74 39 70 1 75 39 71 1 76 39 72 1 77 40 73 1 78 40 74 1 79 40 75 1 @SUBSTRUCTURE 1 noname 1