@MOLECULE FDBD02019 118 123 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.8772 1.4958 -0.5968 C.3 1 UNK -0.0619 2 C1 -0.7621 -0.0262 -0.4912 C.3 1 UNK -0.0185 3 C2 0.0619 -0.5588 -1.6672 C.3 1 UNK 0.1028 4 C3 0.2891 -2.0679 -1.4981 C.3 1 UNK -0.0156 5 C4 -0.8443 -2.8399 -2.1828 C.3 1 UNK -0.0474 6 C5 -0.2421 -3.7933 -3.2141 C.3 1 UNK -0.0257 7 C6 -1.2278 -4.0380 -4.3636 C.3 1 UNK 0.0712 8 C7 -0.6484 -3.4276 -5.6516 C.3 1 UNK 0.0453 9 C8 -1.3193 -4.0427 -6.8711 C.3 1 UNK -0.0530 10 C9 -0.7922 -1.9408 -5.5927 C.2 1 UNK 0.1645 11 O 0.2313 -1.3034 -5.3411 O.2 1 UNK -0.2920 12 C10 -2.0020 -1.1654 -5.8073 C.2 1 UNK -0.0041 13 C11 -2.9323 -1.3812 -6.7239 C.2 1 UNK -0.0733 14 C12 -4.0216 -0.3430 -6.6670 C.3 1 UNK -0.0120 15 C13 -3.5654 0.7162 -5.6576 C.3 1 UNK -0.0089 16 C14 -4.5728 1.0527 -4.6099 C.2 1 UNK -0.0834 17 C15 -5.8658 0.8422 -4.7103 C.2 1 UNK -0.0842 18 C16 -6.3277 0.2085 -5.9939 C.3 1 UNK -0.0171 19 C17 -7.6822 -0.4920 -5.9407 C.3 1 UNK -0.0199 20 C18 -7.5613 -1.6599 -6.9514 C.3 1 UNK 0.0626 21 C19 -6.0647 -1.7610 -7.3331 C.3 1 UNK -0.0226 22 C20 -5.3419 -0.9676 -6.2463 C.3 1 UNK -0.0255 23 O1 -8.3450 -1.3834 -8.1135 O.3 1 UNK -0.3454 24 C21 -9.6814 -1.8849 -8.0461 C.3 1 UNK 0.1883 25 C22 -10.4614 -1.4269 -9.2812 C.3 1 UNK 0.1374 26 C23 -9.8071 -2.0144 -10.5355 C.3 1 UNK 0.1175 27 C24 -9.7636 -3.5403 -10.4082 C.3 1 UNK 0.1128 28 C25 -9.0105 -3.9166 -9.1295 C.3 1 UNK 0.0876 29 C26 -9.0144 -5.4376 -8.9640 C.3 1 UNK -0.0361 30 O2 -9.6530 -3.3130 -8.0045 O.3 1 UNK -0.3431 31 O3 -9.0913 -4.0950 -11.5406 O.3 1 UNK -0.3746 32 C27 -9.9686 -4.5381 -12.5779 C.3 1 UNK 0.0370 33 O4 -10.5702 -1.6507 -11.6877 O.3 1 UNK -0.3744 34 C28 -10.1634 -0.4201 -12.2894 C.3 1 UNK 0.0370 35 O5 -11.8129 -1.8819 -9.1884 O.3 1 UNK -0.3721 36 C29 -12.6914 -0.9643 -8.5341 C.3 1 UNK 0.0371 37 C30 -2.3360 0.0620 -5.0008 C.3 1 UNK 0.0040 38 C31 -1.1415 1.0080 -4.9247 C.3 1 UNK 0.0524 39 C32 -0.3890 0.7591 -3.6359 C.2 1 UNK 0.3079 40 O6 0.4467 1.5528 -3.2720 O.2 1 UNK -0.2508 41 O7 -0.6484 -0.3336 -2.9100 O.3 1 UNK -0.4613 42 O8 -1.4084 -5.4433 -4.5461 O.3 1 UNK -0.3474 43 C33 -2.4746 -5.9976 -3.7728 C.3 1 UNK 0.1603 44 C34 -2.6567 -7.4731 -4.1380 C.3 1 UNK 0.0036 45 C35 -3.7602 -8.0753 -3.2627 C.3 1 UNK -0.0027 46 C36 -3.3900 -7.8825 -1.7889 C.3 1 UNK 0.0054 47 C37 -3.1796 -6.3911 -1.5145 C.3 1 UNK 0.1013 48 C38 -2.7511 -6.1956 -0.0588 C.3 1 UNK -0.0333 49 O9 -2.1626 -5.8870 -2.3827 O.3 1 UNK -0.3428 50 N -4.4753 -8.3909 -0.9396 N.4 1 UNK 0.2349 51 C39 -5.7646 -7.8006 -1.3233 C.3 1 UNK -0.0430 52 C40 -4.5344 -9.8581 -0.9827 C.3 1 UNK -0.0430 53 H -1.4529 1.8678 0.2248 H 1 UNK 0.0231 54 H1 -1.3597 1.7541 -1.5163 H 1 UNK 0.0231 55 H2 0.1005 1.9299 -0.5728 H 1 UNK 0.0231 56 H3 -1.7398 -0.4603 -0.5152 H 1 UNK 0.0298 57 H4 -0.2796 -0.2844 0.4283 H 1 UNK 0.0298 58 H5 1.0013 -0.0469 -1.6889 H 1 UNK 0.0733 59 H6 0.3062 -2.3106 -0.4561 H 1 UNK 0.0301 60 H7 1.2230 -2.3383 -1.9449 H 1 UNK 0.0301 61 H8 -1.5032 -2.1525 -2.6709 H 1 UNK 0.0267 62 H9 -1.3958 -3.3961 -1.4538 H 1 UNK 0.0267 63 H10 -0.0154 -4.7258 -2.7408 H 1 UNK 0.0290 64 H11 0.6488 -3.3536 -3.6114 H 1 UNK 0.0290 65 H12 -2.1708 -3.5865 -4.1360 H 1 UNK 0.0604 66 H13 0.3950 -3.6487 -5.7374 H 1 UNK 0.0403 67 H14 -2.3711 -3.8496 -6.8349 H 1 UNK 0.0237 68 H15 -1.1506 -5.0993 -6.8760 H 1 UNK 0.0237 69 H16 -0.9080 -3.6117 -7.7599 H 1 UNK 0.0237 70 H17 -2.9134 -2.1648 -7.3952 H 1 UNK 0.0579 71 H18 -4.1850 0.0957 -7.6292 H 1 UNK 0.0352 72 H19 -3.3827 1.6485 -6.1499 H 1 UNK 0.0355 73 H20 -4.2272 1.4844 -3.7386 H 1 UNK 0.0572 74 H21 -6.5230 1.0956 -3.9561 H 1 UNK 0.0572 75 H22 -6.3806 0.9972 -6.7150 H 1 UNK 0.0347 76 H23 -8.4649 0.1777 -6.2300 H 1 UNK 0.0296 77 H24 -7.9232 -0.8327 -4.9554 H 1 UNK 0.0296 78 H25 -7.9150 -2.5766 -6.5278 H 1 UNK 0.0597 79 H26 -5.8896 -1.3299 -8.2966 H 1 UNK 0.0293 80 H27 -5.7261 -2.7743 -7.3922 H 1 UNK 0.0293 81 H28 -5.1049 -1.6115 -5.4252 H 1 UNK 0.0313 82 H29 -10.1580 -1.5114 -7.1639 H 1 UNK 0.0938 83 H30 -10.4517 -0.3584 -9.3377 H 1 UNK 0.0674 84 H31 -8.8127 -1.6326 -10.6375 H 1 UNK 0.0650 85 H32 -10.7604 -3.9268 -10.3652 H 1 UNK 0.0649 86 H33 -8.0009 -3.5679 -9.1937 H 1 UNK 0.0621 87 H34 -10.0238 -5.7868 -8.8997 H 1 UNK 0.0255 88 H35 -8.4884 -5.7005 -8.0700 H 1 UNK 0.0255 89 H36 -8.5337 -5.8893 -9.8065 H 1 UNK 0.0255 90 H37 -9.3923 -4.9381 -13.3858 H 1 UNK 0.0524 91 H38 -10.5507 -3.7121 -12.9297 H 1 UNK 0.0524 92 H39 -10.6197 -5.2959 -12.1949 H 1 UNK 0.0524 93 H40 -10.7794 -0.2186 -13.1408 H 1 UNK 0.0524 94 H41 -9.1416 -0.4946 -12.5980 H 1 UNK 0.0524 95 H42 -10.2646 0.3744 -11.5799 H 1 UNK 0.0524 96 H43 -13.6789 -1.3753 -8.5047 H 1 UNK 0.0524 97 H44 -12.7059 -0.0393 -9.0718 H 1 UNK 0.0524 98 H45 -12.3473 -0.7912 -7.5358 H 1 UNK 0.0524 99 H46 -2.5652 -0.1936 -3.9874 H 1 UNK 0.0361 100 H47 -1.4855 2.0209 -4.9480 H 1 UNK 0.0384 101 H48 -0.4930 0.8349 -5.7580 H 1 UNK 0.0384 102 H49 -3.3790 -5.4644 -3.9793 H 1 UNK 0.0910 103 H50 -1.7400 -7.9991 -3.9708 H 1 UNK 0.0316 104 H51 -2.9291 -7.5575 -5.1693 H 1 UNK 0.0316 105 H52 -3.8561 -9.1197 -3.4747 H 1 UNK 0.0322 106 H53 -4.6904 -7.5880 -3.4681 H 1 UNK 0.0322 107 H54 -2.4901 -8.4185 -1.5704 H 1 UNK 0.0877 108 H55 -4.0934 -5.8631 -1.6906 H 1 UNK 0.0651 109 H56 -1.8373 -6.7234 0.1180 H 1 UNK 0.0257 110 H57 -3.5126 -6.5734 0.5910 H 1 UNK 0.0257 111 H58 -2.6037 -5.1532 0.1327 H 1 UNK 0.0257 112 H59 -4.2772 -8.1134 0.0217 H 1 UNK 0.2031 113 H60 -5.9976 -8.0766 -2.3305 H 1 UNK 0.0778 114 H61 -5.7047 -6.7348 -1.2504 H 1 UNK 0.0778 115 H62 -6.5306 -8.1604 -0.6685 H 1 UNK 0.0778 116 H63 -4.7416 -10.1775 -1.9827 H 1 UNK 0.0778 117 H64 -5.3092 -10.2032 -0.3303 H 1 UNK 0.0778 118 H65 -3.5955 -10.2623 -0.6665 H 1 UNK 0.0778 @BOND 1 1 2 1 2 2 3 1 3 3 41 1 4 3 4 1 5 4 5 1 6 5 6 1 7 6 7 1 8 7 8 1 9 7 42 1 10 8 9 1 11 8 10 1 12 10 11 2 13 10 12 1 14 12 37 1 15 12 13 2 16 13 14 1 17 14 22 1 18 14 15 1 19 15 16 1 20 15 37 1 21 16 17 2 22 17 18 1 23 18 22 1 24 18 19 1 25 19 20 1 26 20 21 1 27 20 23 1 28 21 22 1 29 23 24 1 30 24 30 1 31 24 25 1 32 25 26 1 33 25 35 1 34 26 27 1 35 26 33 1 36 27 28 1 37 27 31 1 38 28 29 1 39 28 30 1 40 31 32 1 41 33 34 1 42 35 36 1 43 37 38 1 44 38 39 1 45 39 40 2 46 39 41 1 47 42 43 1 48 43 49 1 49 43 44 1 50 44 45 1 51 45 46 1 52 46 47 1 53 46 50 1 54 47 48 1 55 47 49 1 56 50 51 1 57 50 52 1 58 1 53 1 59 1 54 1 60 1 55 1 61 2 56 1 62 2 57 1 63 3 58 1 64 4 59 1 65 4 60 1 66 5 61 1 67 5 62 1 68 6 63 1 69 6 64 1 70 7 65 1 71 8 66 1 72 9 67 1 73 9 68 1 74 9 69 1 75 13 70 1 76 14 71 1 77 15 72 1 78 16 73 1 79 17 74 1 80 18 75 1 81 19 76 1 82 19 77 1 83 20 78 1 84 21 79 1 85 21 80 1 86 22 81 1 87 24 82 1 88 25 83 1 89 26 84 1 90 27 85 1 91 28 86 1 92 29 87 1 93 29 88 1 94 29 89 1 95 32 90 1 96 32 91 1 97 32 92 1 98 34 93 1 99 34 94 1 100 34 95 1 101 36 96 1 102 36 97 1 103 36 98 1 104 37 99 1 105 38 100 1 106 38 101 1 107 43 102 1 108 44 103 1 109 44 104 1 110 45 105 1 111 45 106 1 112 46 107 1 113 47 108 1 114 48 109 1 115 48 110 1 116 48 111 1 117 50 112 1 118 51 113 1 119 51 114 1 120 51 115 1 121 52 116 1 122 52 117 1 123 52 118 1