@MOLECULE 178296 93 99 1 SMALL USER_CHARGES @ATOM 1 F1 -0.3015 2.5528 -7.6957 F 1 noname -0.1579 2 C1 0.8417 2.0675 -7.3081 C.2 1 noname 0.0542 3 C2 1.5824 1.1712 -8.1433 C.2 1 noname 0.0417 4 C3 1.3926 2.4128 -6.0397 C.2 1 noname 0.0296 5 N1 1.1161 1.0013 -9.4119 N.3 1 noname -0.1113 6 C4 2.7937 0.5241 -7.7055 C.2 1 noname -0.0111 7 C5 2.6589 1.8486 -5.6354 C.2 1 noname -0.0137 8 C6 1.9889 1.2278 -10.5033 C.2 1 noname 0.1223 9 C7 3.3235 0.8669 -6.4420 C.2 1 noname -0.0241 10 C8 3.2695 2.2543 -4.3996 C.2 1 noname 0.0740 11 O1 2.9825 1.9744 -10.3703 O.2 1 noname -0.2541 12 N2 1.7290 0.6041 -11.7432 N.3 1 noname -0.1242 13 N3 2.4311 2.3654 -3.3371 N.2 1 noname -0.2347 14 C9 4.6579 2.5315 -4.1658 C.2 1 noname 0.0430 15 C10 2.6270 0.5766 -12.7627 C.2 1 noname -0.0218 16 C11 2.7927 2.6967 -2.0704 C.2 1 noname 0.1041 17 C12 5.6827 2.5205 -5.2479 C.2 1 noname 0.0384 18 C13 5.0602 2.8277 -2.8332 C.2 1 noname 0.1077 19 C14 2.0353 0.2915 -14.0133 C.2 1 noname 0.0190 20 C15 4.0428 0.8200 -12.6514 C.2 1 noname -0.0182 21 N4 4.1216 2.9032 -1.8524 N.2 1 noname -0.2059 22 N5 1.8408 2.8204 -1.0820 N.3 1 noname -0.0527 23 O2 5.8880 1.5315 -5.9844 O.2 1 noname -0.2883 24 N6 6.4333 3.7872 -5.3690 N.3 1 noname -0.0608 25 O3 6.3710 2.9781 -2.4192 O.3 1 noname -0.2253 26 N7 2.8757 0.2561 -15.0885 N.2 1 noname -0.2576 27 C16 4.8978 0.7782 -13.7723 C.2 1 noname -0.0259 28 C17 0.5458 3.4161 -1.4478 C.3 1 noname 0.0325 29 C18 2.1646 2.3733 0.2789 C.3 1 noname 0.0325 30 C19 7.5578 3.8463 -4.4145 C.3 1 noname 0.0353 31 C20 6.1150 4.8126 -6.2830 C.3 1 noname 0.0034 32 C21 7.0905 4.1035 -2.9628 C.3 1 noname 0.0843 33 C22 4.2313 0.4727 -15.0053 C.2 1 noname 0.0251 34 C23 -0.3278 3.7967 -0.1994 C.3 1 noname 0.0713 35 C24 1.1055 2.8468 1.3421 C.3 1 noname 0.0713 36 C25 5.1346 5.7901 -5.6317 C.3 1 noname -0.0519 37 C26 8.3046 4.4062 -2.0823 C.3 1 noname -0.0342 38 C27 6.1093 5.2764 -3.0128 C.3 1 noname -0.0342 39 N8 4.9223 0.2669 -16.1639 N.3 1 noname -0.0984 40 O4 0.5548 4.1131 0.9042 O.3 1 noname -0.3721 41 C28 -1.1149 2.5994 0.3630 C.3 1 noname -0.0229 42 C29 -0.1521 1.9562 1.3840 C.3 1 noname -0.0229 43 C30 5.2975 1.3560 -17.0655 C.3 1 noname 0.0179 44 C31 5.1288 -1.1286 -16.5357 C.3 1 noname 0.0179 45 C32 5.0518 1.0142 -18.5746 C.3 1 noname 0.0214 46 C33 4.3498 -1.4024 -17.8723 C.3 1 noname 0.0214 47 N9 4.3325 -0.2773 -18.8637 N.3 1 noname -0.0268 48 C34 3.6700 -0.4225 -20.0194 C.2 1 noname 0.0509 49 O5 3.0708 -1.4914 -20.2663 O.2 1 noname -0.2520 50 O6 3.6497 0.5856 -20.9171 O.3 1 noname -0.2024 51 C35 2.9476 0.4317 -22.1417 C.3 1 noname 0.0467 52 H1 0.8527 3.0992 -5.3874 H 1 noname 0.0660 53 H2 0.1553 0.7170 -9.5390 H 1 noname 0.1386 54 H3 3.3032 -0.2159 -8.3226 H 1 noname 0.0640 55 H4 4.2343 0.3798 -6.0937 H 1 noname 0.0630 56 H5 0.8435 0.1483 -11.9116 H 1 noname 0.1385 57 H6 0.9692 0.1057 -14.1438 H 1 noname 0.0857 58 H7 4.4846 1.0448 -11.6807 H 1 noname 0.0641 59 H8 5.9689 0.9637 -13.6932 H 1 noname 0.0656 60 H9 0.8009 4.3446 -1.9586 H 1 noname 0.0462 61 H10 0.0177 2.6269 -1.9830 H 1 noname 0.0462 62 H11 2.1154 1.2854 0.2332 H 1 noname 0.0462 63 H12 3.1070 2.8668 0.5167 H 1 noname 0.0462 64 H13 8.0029 2.8515 -4.4339 H 1 noname 0.0465 65 H14 8.1459 4.7125 -4.7176 H 1 noname 0.0465 66 H15 7.0518 5.3401 -6.4625 H 1 noname 0.0433 67 H16 5.6027 4.3159 -7.1069 H 1 noname 0.0433 68 H17 -0.9702 4.6327 -0.4762 H 1 noname 0.0616 69 H18 1.6025 2.9117 2.3100 H 1 noname 0.0616 70 H19 5.2115 5.7134 -4.5471 H 1 noname 0.0243 71 H20 5.3752 6.8069 -5.9420 H 1 noname 0.0243 72 H21 4.1185 5.5464 -5.9420 H 1 noname 0.0243 73 H22 8.0190 4.3350 -1.0328 H 1 noname 0.0260 74 H23 9.0951 3.6860 -2.2934 H 1 noname 0.0260 75 H24 8.6645 5.4131 -2.2934 H 1 noname 0.0260 76 H25 5.8548 5.5807 -1.9976 H 1 noname 0.0260 77 H26 6.5697 6.1131 -3.5383 H 1 noname 0.0260 78 H27 5.2045 4.9710 -3.5383 H 1 noname 0.0260 79 H28 -1.9718 2.9913 0.9110 H 1 noname 0.0294 80 H29 -1.2662 1.8884 -0.4492 H 1 noname 0.0294 81 H30 0.1243 0.9712 1.0080 H 1 noname 0.0294 82 H31 -0.5986 2.0563 2.3733 H 1 noname 0.0294 83 H32 4.6262 2.1744 -16.8053 H 1 noname 0.0448 84 H33 6.3731 1.4693 -16.9300 H 1 noname 0.0448 85 H34 6.1957 -1.2272 -16.7358 H 1 noname 0.0448 86 H35 4.6661 -1.7178 -15.7439 H 1 noname 0.0448 87 H36 4.3842 1.7878 -18.9539 H 1 noname 0.0450 88 H37 6.0387 0.8806 -19.0178 H 1 noname 0.0450 89 H38 4.8859 -2.2039 -18.3804 H 1 noname 0.0450 90 H39 3.3041 -1.5363 -17.5952 H 1 noname 0.0450 91 H40 2.8234 -0.6292 -22.3585 H 1 noname 0.0536 92 H41 1.9682 0.9032 -22.0608 H 1 noname 0.0536 93 H42 3.5124 0.9032 -22.9460 H 1 noname 0.0536 @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 27 33 1 36 28 34 1 37 29 35 1 38 30 32 1 39 31 36 1 40 32 37 1 41 32 38 1 42 33 39 1 43 34 40 1 44 34 41 1 45 35 42 1 46 35 40 1 47 39 43 1 48 39 44 1 49 41 42 1 50 43 45 1 51 44 46 1 52 45 47 1 53 46 47 1 54 47 48 1 55 48 49 2 56 48 50 1 57 50 51 1 58 4 52 1 59 5 53 1 60 6 54 1 61 9 55 1 62 12 56 1 63 19 57 1 64 20 58 1 65 27 59 1 66 28 60 1 67 28 61 1 68 29 62 1 69 29 63 1 70 30 64 1 71 30 65 1 72 31 66 1 73 31 67 1 74 34 68 1 75 35 69 1 76 36 70 1 77 36 71 1 78 36 72 1 79 37 73 1 80 37 74 1 81 37 75 1 82 38 76 1 83 38 77 1 84 38 78 1 85 41 79 1 86 41 80 1 87 42 81 1 88 42 82 1 89 43 83 1 90 43 84 1 91 44 85 1 92 44 86 1 93 45 87 1 94 45 88 1 95 46 89 1 96 46 90 1 97 51 91 1 98 51 92 1 99 51 93 1 @SUBSTRUCTURE 1 noname 1