@MOLECULE 178394 74 79 1 SMALL USER_CHARGES @ATOM 1 F1 -0.4417 2.3811 -7.6501 F 1 noname -0.1579 2 C1 0.7367 1.9701 -7.2826 C.2 1 noname 0.0542 3 C2 1.5391 1.1631 -8.1586 C.2 1 noname 0.0417 4 C3 1.2622 2.3115 -5.9977 C.2 1 noname 0.0296 5 N1 1.0310 1.0282 -9.4303 N.3 1 noname -0.1106 6 C4 2.7897 0.5734 -7.7417 C.2 1 noname -0.0111 7 C5 2.5726 1.8288 -5.6220 C.2 1 noname -0.0137 8 C6 1.9005 1.0937 -10.5582 C.2 1 noname 0.1289 9 C7 3.2743 0.9026 -6.4619 C.2 1 noname -0.0241 10 C8 3.2273 2.2574 -4.4104 C.2 1 noname 0.0740 11 O1 3.0699 1.5109 -10.4126 O.2 1 noname -0.2527 12 N2 1.4592 0.6949 -11.8329 N.3 1 noname -0.0874 13 N3 2.4103 2.3756 -3.3348 N.2 1 noname -0.2347 14 C9 4.6268 2.5249 -4.2243 C.2 1 noname 0.0430 15 C10 2.2748 0.0799 -12.7368 C.2 1 noname 0.1027 16 C11 2.8084 2.7041 -2.0862 C.2 1 noname 0.1042 17 C12 5.6027 2.4593 -5.3492 C.2 1 noname 0.0390 18 C13 5.0828 2.8386 -2.9138 C.2 1 noname 0.1077 19 N4 1.8432 -0.1682 -13.9757 N.2 1 noname -0.1239 20 C14 3.6012 -0.3730 -12.6711 C.2 1 noname 0.0775 21 N5 4.1503 2.9102 -1.9186 N.2 1 noname -0.2059 22 N6 1.8575 2.8287 -1.0852 N.3 1 noname -0.0527 23 O2 5.7681 1.4422 -6.0567 O.2 1 noname -0.2882 24 N7 6.3513 3.7095 -5.5440 N.3 1 noname -0.0590 25 O3 6.4234 2.9789 -2.5653 O.3 1 noname -0.2253 26 O4 2.8112 -0.6372 -14.7067 O.3 1 noname -0.3086 27 C15 3.9270 -0.7724 -13.9599 C.2 1 noname 0.0970 28 C16 0.5589 3.4354 -1.4256 C.3 1 noname 0.0325 29 C17 2.1941 2.3966 0.2787 C.3 1 noname 0.0325 30 C18 7.5783 3.6980 -4.7225 C.3 1 noname 0.0355 31 C19 5.9557 4.7650 -6.3911 C.3 1 noname 0.0297 32 C20 7.2745 3.9549 -3.2251 C.3 1 noname 0.0843 33 C21 -0.2512 3.9080 -0.1628 C.3 1 noname 0.0713 34 C22 1.1942 2.9533 1.3633 C.3 1 noname 0.0713 35 C23 5.0878 5.7508 -5.6064 C.3 1 noname 0.0595 36 C24 8.5889 4.0896 -2.4538 C.3 1 noname -0.0342 37 C25 6.4879 5.2668 -3.1909 C.3 1 noname -0.0342 38 O5 0.6826 4.2263 0.8991 O.3 1 noname -0.3721 39 C26 -1.0672 2.7634 0.4639 C.3 1 noname -0.0229 40 C27 -0.1005 2.1230 1.4830 C.3 1 noname -0.0229 41 O6 4.6893 6.8137 -6.4595 O.3 1 noname -0.3832 42 C28 3.8838 7.7287 -5.7312 C.3 1 noname 0.0356 43 H1 0.6750 2.9281 -5.3173 H 1 noname 0.0660 44 H2 0.0368 0.8836 -9.5340 H 1 noname 0.1386 45 H3 3.3558 -0.1056 -8.3793 H 1 noname 0.0640 46 H4 4.1986 0.4375 -6.1192 H 1 noname 0.0630 47 H5 0.5035 0.8593 -12.1149 H 1 noname 0.1401 48 H6 4.2484 -0.4076 -11.7948 H 1 noname 0.0679 49 H7 4.8909 -1.1298 -14.3223 H 1 noname 0.0925 50 H8 0.8110 4.3272 -1.9994 H 1 noname 0.0462 51 H9 -0.0100 2.6306 -1.8912 H 1 noname 0.0462 52 H10 2.0831 1.3124 0.2608 H 1 noname 0.0462 53 H11 3.1691 2.8415 0.4773 H 1 noname 0.0462 54 H12 7.9690 2.6834 -4.8012 H 1 noname 0.0465 55 H13 8.1722 4.5398 -5.0785 H 1 noname 0.0465 56 H14 6.8790 5.2726 -6.6700 H 1 noname 0.0459 57 H15 5.3351 4.3020 -7.1583 H 1 noname 0.0459 58 H16 -0.8635 4.7649 -0.4438 H 1 noname 0.0616 59 H17 1.7284 3.0288 2.3103 H 1 noname 0.0616 60 H18 4.1658 5.2408 -5.3271 H 1 noname 0.0579 61 H19 5.7097 6.2115 -4.8389 H 1 noname 0.0579 62 H20 8.3857 4.0688 -1.3831 H 1 noname 0.0260 63 H21 9.2495 3.2626 -2.7144 H 1 noname 0.0260 64 H22 9.0681 5.0333 -2.7144 H 1 noname 0.0260 65 H23 6.3129 5.5586 -2.1554 H 1 noname 0.0260 66 H24 7.0585 6.0458 -3.6965 H 1 noname 0.0260 67 H25 5.5319 5.1305 -3.6965 H 1 noname 0.0260 68 H26 -1.8938 3.2074 1.0186 H 1 noname 0.0294 69 H27 -1.2667 2.0292 -0.3167 H 1 noname 0.0294 70 H28 0.1200 1.1110 1.1434 H 1 noname 0.0294 71 H29 -0.5102 2.2862 2.4798 H 1 noname 0.0294 72 H30 4.0260 7.5672 -4.6627 H 1 noname 0.0529 73 H31 4.1715 8.7487 -5.9860 H 1 noname 0.0529 74 H32 2.8356 7.5725 -5.9860 H 1 noname 0.0529 @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 27 1 35 28 33 1 36 29 34 1 37 30 32 1 38 31 35 1 39 32 36 1 40 32 37 1 41 33 38 1 42 33 39 1 43 34 40 1 44 34 38 1 45 35 41 1 46 39 40 1 47 41 42 1 48 4 43 1 49 5 44 1 50 6 45 1 51 9 46 1 52 12 47 1 53 20 48 1 54 27 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 33 58 1 64 34 59 1 65 35 60 1 66 35 61 1 67 36 62 1 68 36 63 1 69 36 64 1 70 37 65 1 71 37 66 1 72 37 67 1 73 39 68 1 74 39 69 1 75 40 70 1 76 40 71 1 77 42 72 1 78 42 73 1 79 42 74 1 @SUBSTRUCTURE 1 noname 1