@MOLECULE 116165 80 84 1 SMALL USER_CHARGES @ATOM 1 F1 -8.4328 -7.1331 3.4901 F 1 noname -0.1568 2 C1 -7.3000 -6.7159 3.9754 C.2 1 noname 0.0675 3 C2 -7.2366 -5.6691 4.9497 C.2 1 noname 0.0465 4 C3 -6.0558 -7.2765 3.5657 C.2 1 noname 0.0321 5 C4 -8.5360 -5.1598 5.4318 C.2 1 noname 0.0318 6 C5 -6.0073 -5.1507 5.4681 C.2 1 noname 0.0036 7 C6 -4.7880 -6.8168 4.0927 C.2 1 noname -0.0001 8 O1 -9.6176 -5.6291 5.0165 O.2 1 noname -0.2914 9 N1 -8.4978 -4.0676 6.4298 N.3 1 noname -0.0650 10 C7 -4.7951 -5.7357 5.0342 C.2 1 noname -0.0217 11 C8 -3.4946 -7.3873 3.7253 C.2 1 noname 0.0476 12 C9 -8.2572 -4.5791 7.8161 C.3 1 noname 0.0066 13 C10 -9.7218 -3.2471 6.3209 C.3 1 noname 0.0066 14 N2 -2.3702 -6.9309 4.3930 N.2 1 noname -0.2222 15 C11 -3.2861 -8.3866 2.7089 C.2 1 noname 0.0406 16 C12 -8.1370 -3.4389 8.8670 C.3 1 noname -0.0340 17 C13 -9.4131 -1.8971 7.0216 C.3 1 noname -0.0340 18 C14 -1.1003 -7.3580 4.1203 C.2 1 noname 0.0454 19 C15 -4.2162 -8.9367 2.0038 C.1 1 noname -0.0101 20 C16 -1.9684 -8.8093 2.4364 C.2 1 noname 0.0370 21 C17 -8.8020 -2.0760 8.4542 C.3 1 noname -0.0243 22 N3 -0.9297 -8.2844 3.1425 N.2 1 noname -0.2309 23 C18 -5.1659 -9.3669 1.4216 C.1 1 noname -0.0269 24 C19 -1.7192 -9.8070 1.4000 C.3 1 noname 0.0467 25 C20 -7.8550 -0.9103 8.8003 C.3 1 noname -0.0313 26 C21 -9.7645 -1.5659 9.5390 C.3 1 noname -0.0313 27 C22 -6.2127 -9.8272 0.7899 C.2 1 noname -0.0258 28 C23 -1.0413 -11.0297 2.0216 C.3 1 noname -0.0597 29 C24 -8.7495 -0.5017 9.9780 C.3 1 noname 0.0174 30 C25 -7.1817 -8.9311 0.2488 C.2 1 noname 0.0129 31 C26 -6.3378 -11.2366 0.6198 C.2 1 noname -0.0243 32 N4 -8.1494 -0.7899 11.2829 N.3 1 noname -0.0358 33 N5 -8.2201 -9.5220 -0.4361 N.2 1 noname -0.2633 34 C27 -7.4206 -11.8085 -0.0923 C.2 1 noname -0.0315 35 C28 -8.4427 -0.0203 12.3399 C.2 1 noname 0.0492 36 C29 -8.3711 -10.8828 -0.6220 C.2 1 noname 0.0173 37 O2 -7.9306 -0.2662 13.4534 O.2 1 noname -0.2528 38 O3 -9.2913 1.0206 12.2023 O.3 1 noname -0.1969 39 N6 -9.4255 -11.3415 -1.3100 N.3 1 noname -0.1209 40 C30 -9.6022 1.8361 13.3224 C.3 1 noname 0.0710 41 C31 -10.5785 2.9350 12.8980 C.3 1 noname -0.0357 42 C32 -10.2433 0.9785 14.4154 C.3 1 noname -0.0357 43 C33 -8.3197 2.4734 13.8609 C.3 1 noname -0.0357 44 H1 -6.0744 -8.0793 2.8286 H 1 noname 0.0660 45 H2 -5.9945 -4.3256 6.1802 H 1 noname 0.0631 46 H3 -3.8560 -5.3490 5.4299 H 1 noname 0.0629 47 H4 -9.1500 -5.1497 8.0719 H 1 noname 0.0436 48 H5 -7.2868 -5.0739 7.7766 H 1 noname 0.0436 49 H6 -9.8726 -3.0524 5.2591 H 1 noname 0.0436 50 H7 -10.4927 -3.7602 6.8958 H 1 noname 0.0436 51 H8 -8.6937 -3.7884 9.7364 H 1 noname 0.0285 52 H9 -7.0695 -3.2343 8.9494 H 1 noname 0.0285 53 H10 -8.6408 -1.4191 6.4189 H 1 noname 0.0285 54 H11 -10.3768 -1.4072 7.1609 H 1 noname 0.0285 55 H12 -0.2434 -6.9686 4.6700 H 1 noname 0.1061 56 H13 -2.7004 -10.1204 1.0435 H 1 noname 0.0329 57 H14 -1.0085 -9.3517 0.7103 H 1 noname 0.0329 58 H15 -6.8982 -1.2879 9.1610 H 1 noname 0.0288 59 H16 -7.8815 -0.1502 8.0194 H 1 noname 0.0288 60 H17 -10.6375 -1.0965 9.0854 H 1 noname 0.0288 61 H18 -9.8928 -2.3158 10.3195 H 1 noname 0.0288 62 H19 -1.0827 -10.9549 3.1083 H 1 noname 0.0234 63 H20 -1.5574 -11.9342 1.6998 H 1 noname 0.0234 64 H21 -0.0007 -11.0710 1.6998 H 1 noname 0.0234 65 H22 -9.0319 0.5350 10.1615 H 1 noname 0.0470 66 H23 -7.1313 -7.8473 0.3536 H 1 noname 0.0853 67 H24 -5.5829 -11.8967 1.0471 H 1 noname 0.0637 68 H25 -7.5078 -1.5494 11.4609 H 1 noname 0.1337 69 H26 -7.5159 -12.8864 -0.2235 H 1 noname 0.0656 70 H27 -10.1718 -10.7122 -1.5693 H 1 noname 0.1257 71 H28 -9.4740 -12.3164 -1.5693 H 1 noname 0.1257 72 H29 -10.9997 3.4090 13.7845 H 1 noname 0.0259 73 H30 -10.0504 3.6805 12.3035 H 1 noname 0.0259 74 H31 -11.3810 2.4982 12.3035 H 1 noname 0.0259 75 H32 -10.1041 -0.0762 14.1781 H 1 noname 0.0259 76 H33 -9.7736 1.2004 15.3736 H 1 noname 0.0259 77 H34 -11.3089 1.2004 14.4730 H 1 noname 0.0259 78 H35 -8.3390 2.4638 14.9507 H 1 noname 0.0259 79 H36 -7.4571 1.9083 13.5078 H 1 noname 0.0259 80 H37 -8.2493 3.5022 13.5078 H 1 noname 0.0259 @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 2 8 5 9 1 9 6 10 2 10 7 11 1 11 7 10 1 12 9 12 1 13 9 13 1 14 11 14 2 15 11 15 1 16 12 16 1 17 13 17 1 18 14 18 1 19 15 19 1 20 15 20 2 21 16 21 1 22 17 21 1 23 18 22 2 24 19 23 3 25 20 24 1 26 20 22 1 27 21 25 1 28 21 26 1 29 23 27 1 30 24 28 1 31 25 29 1 32 26 29 1 33 27 30 2 34 27 31 1 35 29 32 1 36 30 33 1 37 31 34 2 38 32 35 1 39 33 36 2 40 34 36 1 41 35 37 2 42 35 38 1 43 36 39 1 44 38 40 1 45 40 41 1 46 40 42 1 47 40 43 1 48 4 44 1 49 6 45 1 50 10 46 1 51 12 47 1 52 12 48 1 53 13 49 1 54 13 50 1 55 16 51 1 56 16 52 1 57 17 53 1 58 17 54 1 59 18 55 1 60 24 56 1 61 24 57 1 62 25 58 1 63 25 59 1 64 26 60 1 65 26 61 1 66 28 62 1 67 28 63 1 68 28 64 1 69 29 65 1 70 30 66 1 71 31 67 1 72 32 68 1 73 34 69 1 74 39 70 1 75 39 71 1 76 41 72 1 77 41 73 1 78 41 74 1 79 42 75 1 80 42 76 1 81 42 77 1 82 43 78 1 83 43 79 1 84 43 80 1 @SUBSTRUCTURE 1 noname 1