@MOLECULE 178450 94 100 1 SMALL USER_CHARGES @ATOM 1 S1 5.4114 -2.7908 -19.5843 S 1 noname -0.0613 2 O1 4.0174 -3.1802 -20.2424 O.2 1 noname -0.1932 3 O2 6.2630 -1.9316 -20.6161 O.2 1 noname -0.1932 4 N1 5.1330 -1.8608 -18.1499 N.3 1 noname 0.0110 5 C1 6.3149 -4.2893 -19.1618 C.3 1 noname 0.0604 6 C2 6.3259 -1.9382 -17.2710 C.3 1 noname 0.0294 7 C3 4.6505 -0.4817 -18.5301 C.3 1 noname 0.0294 8 C4 6.2920 -0.8845 -16.0924 C.3 1 noname 0.0173 9 C5 4.6652 0.5101 -17.3097 C.3 1 noname 0.0173 10 N2 5.0476 -0.1311 -16.0443 N.3 1 noname -0.1341 11 C6 4.2547 0.0088 -14.8839 C.2 1 noname -0.0308 12 C7 2.8491 -0.3413 -14.8985 C.2 1 noname -0.0584 13 C8 4.8307 0.5275 -13.6583 C.2 1 noname -0.0584 14 C9 2.0219 -0.1943 -13.7494 C.2 1 noname -0.0357 15 C10 4.0243 0.6983 -12.4885 C.2 1 noname -0.0357 16 C11 2.6305 0.3295 -12.5569 C.2 1 noname -0.0525 17 N3 1.7482 0.3979 -11.5015 N.3 1 noname -0.1326 18 C12 1.9085 1.1920 -10.3266 C.2 1 noname 0.1213 19 O3 2.7462 2.1171 -10.2556 O.2 1 noname -0.2542 20 N4 1.0445 0.8574 -9.2342 N.3 1 noname -0.1114 21 C13 1.5004 1.0164 -7.9683 C.2 1 noname 0.0417 22 C14 0.7956 1.9717 -7.1572 C.2 1 noname 0.0542 23 C15 2.7066 0.3617 -7.5295 C.2 1 noname -0.0111 24 F1 -0.3555 2.4485 -7.5317 F 1 noname -0.1579 25 C16 1.3936 2.3793 -5.9347 C.2 1 noname 0.0296 26 C17 3.2906 0.7733 -6.3096 C.2 1 noname -0.0241 27 C18 2.6612 1.8143 -5.5468 C.2 1 noname -0.0137 28 C19 3.2876 2.2762 -4.3428 C.2 1 noname 0.0740 29 N5 2.4443 2.4135 -3.2877 N.2 1 noname -0.2347 30 C20 4.6727 2.5706 -4.1293 C.2 1 noname 0.0430 31 C21 2.7945 2.7885 -2.0376 C.2 1 noname 0.1041 32 C22 5.7044 2.5320 -5.2081 C.2 1 noname 0.0384 33 C23 5.0759 2.9119 -2.8070 C.2 1 noname 0.1077 34 N6 4.1272 3.0090 -1.8283 N.2 1 noname -0.2059 35 N7 1.8216 2.9241 -1.0714 N.3 1 noname -0.0527 36 O4 5.8848 1.5322 -5.9364 O.2 1 noname -0.2883 37 N8 6.4952 3.7743 -5.3439 N.3 1 noname -0.0608 38 O5 6.3894 3.0760 -2.3905 O.3 1 noname -0.2253 39 C24 0.5139 3.4863 -1.4655 C.3 1 noname 0.0325 40 C25 2.1303 2.5101 0.2987 C.3 1 noname 0.0325 41 C26 7.6181 3.9184 -4.3874 C.3 1 noname 0.0353 42 C27 6.2014 4.7531 -6.3154 C.3 1 noname 0.0034 43 C28 7.1414 4.1796 -2.9405 C.3 1 noname 0.0843 44 C29 -0.3543 3.9300 -0.2319 C.3 1 noname 0.0713 45 C30 1.0719 3.0284 1.3434 C.3 1 noname 0.0713 46 C31 5.2158 5.7688 -5.7341 C.3 1 noname -0.0519 47 C32 8.3512 4.4668 -2.0490 C.3 1 noname -0.0342 48 C33 6.1851 5.3722 -3.0036 C.3 1 noname -0.0342 49 O6 0.5284 4.2820 0.8613 O.3 1 noname -0.3721 50 C34 -1.1519 2.7625 0.3750 C.3 1 noname -0.0229 51 C35 -0.1909 2.1465 1.4142 C.3 1 noname -0.0229 52 H1 6.3727 -4.3852 -18.0776 H 1 noname 0.0440 53 H2 5.7973 -5.1545 -19.5760 H 1 noname 0.0440 54 H3 7.3217 -4.2355 -19.5760 H 1 noname 0.0440 55 H4 6.2759 -2.9289 -16.8194 H 1 noname 0.0458 56 H5 7.1647 -1.6746 -17.9153 H 1 noname 0.0458 57 H6 5.3776 -0.1085 -19.2514 H 1 noname 0.0458 58 H7 3.6084 -0.6094 -18.8230 H 1 noname 0.0458 59 H8 6.3114 -1.4391 -15.1543 H 1 noname 0.0448 60 H9 7.0565 -0.1353 -16.2985 H 1 noname 0.0448 61 H10 5.4519 1.2409 -17.4972 H 1 noname 0.0448 62 H11 3.6392 0.8423 -17.1514 H 1 noname 0.0448 63 H12 2.3959 -0.7308 -15.8102 H 1 noname 0.0639 64 H13 5.8869 0.7932 -13.6156 H 1 noname 0.0639 65 H14 0.9681 -0.4709 -13.7813 H 1 noname 0.0639 66 H15 4.4589 1.0977 -11.5722 H 1 noname 0.0639 67 H16 0.9230 -0.1766 -11.5961 H 1 noname 0.1385 68 H17 0.1056 0.5062 -9.3578 H 1 noname 0.1386 69 H18 3.1708 -0.4339 -8.1123 H 1 noname 0.0640 70 H19 0.8888 3.1125 -5.3055 H 1 noname 0.0660 71 H20 4.2083 0.2974 -5.9640 H 1 noname 0.0630 72 H21 0.7550 4.3865 -2.0310 H 1 noname 0.0462 73 H22 -0.0107 2.6626 -1.9497 H 1 noname 0.0462 74 H23 2.0651 1.4222 0.2805 H 1 noname 0.0462 75 H24 3.0791 2.9954 0.5274 H 1 noname 0.0462 76 H25 8.1194 2.9505 -4.3850 H 1 noname 0.0465 77 H26 8.1563 4.8102 -4.7085 H 1 noname 0.0465 78 H27 7.1451 5.2649 -6.5038 H 1 noname 0.0433 79 H28 5.7011 4.2177 -7.1223 H 1 noname 0.0433 80 H29 -0.9852 4.7635 -0.5408 H 1 noname 0.0616 81 H30 1.5679 3.1256 2.3091 H 1 noname 0.0616 82 H31 5.2536 5.7298 -4.6455 H 1 noname 0.0243 83 H32 5.4845 6.7699 -6.0714 H 1 noname 0.0243 84 H33 4.2071 5.5304 -6.0714 H 1 noname 0.0243 85 H34 8.0559 4.3967 -1.0021 H 1 noname 0.0260 86 H35 9.1354 3.7383 -2.2549 H 1 noname 0.0260 87 H36 8.7243 5.4701 -2.2549 H 1 noname 0.0260 88 H37 5.9314 5.6885 -1.9918 H 1 noname 0.0260 89 H38 6.6655 6.1956 -3.5320 H 1 noname 0.0260 90 H39 5.2769 5.0821 -3.5320 H 1 noname 0.0260 91 H40 -2.0023 3.1827 0.9119 H 1 noname 0.0294 92 H41 -1.3140 2.0248 -0.4109 H 1 noname 0.0294 93 H42 0.0797 1.1488 1.0686 H 1 noname 0.0294 94 H43 -0.6355 2.2798 2.4004 H 1 noname 0.0294 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 7 1 7 6 8 1 8 7 9 1 9 8 10 1 10 9 10 1 11 10 11 1 12 11 12 2 13 11 13 1 14 12 14 1 15 13 15 2 16 14 16 2 17 15 16 1 18 16 17 1 19 17 18 1 20 18 19 2 21 18 20 1 22 20 21 1 23 21 22 2 24 21 23 1 25 22 24 1 26 22 25 1 27 23 26 2 28 25 27 2 29 26 27 1 30 27 28 1 31 28 29 2 32 28 30 1 33 29 31 1 34 30 32 1 35 30 33 2 36 31 34 2 37 31 35 1 38 32 36 2 39 32 37 1 40 33 38 1 41 33 34 1 42 35 39 1 43 35 40 1 44 37 41 1 45 37 42 1 46 38 43 1 47 39 44 1 48 40 45 1 49 41 43 1 50 42 46 1 51 43 47 1 52 43 48 1 53 44 49 1 54 44 50 1 55 45 51 1 56 45 49 1 57 50 51 1 58 5 52 1 59 5 53 1 60 5 54 1 61 6 55 1 62 6 56 1 63 7 57 1 64 7 58 1 65 8 59 1 66 8 60 1 67 9 61 1 68 9 62 1 69 12 63 1 70 13 64 1 71 14 65 1 72 15 66 1 73 17 67 1 74 20 68 1 75 23 69 1 76 25 70 1 77 26 71 1 78 39 72 1 79 39 73 1 80 40 74 1 81 40 75 1 82 41 76 1 83 41 77 1 84 42 78 1 85 42 79 1 86 44 80 1 87 45 81 1 88 46 82 1 89 46 83 1 90 46 84 1 91 47 85 1 92 47 86 1 93 47 87 1 94 48 88 1 95 48 89 1 96 48 90 1 97 50 91 1 98 50 92 1 99 51 93 1 100 51 94 1 @SUBSTRUCTURE 1 noname 1