@MOLECULE 116177 74 78 1 SMALL USER_CHARGES @ATOM 1 F1 -3.8769 7.0644 5.2184 F 1 noname -0.1568 2 C1 -3.2770 6.0350 5.7410 C.2 1 noname 0.0676 3 C2 -3.9628 4.8071 5.9530 C.2 1 noname 0.0465 4 C3 -1.9099 6.0910 6.1235 C.2 1 noname 0.0321 5 C4 -5.3664 4.7414 5.4501 C.2 1 noname 0.0322 6 C5 -3.3368 3.6770 6.5858 C.2 1 noname 0.0037 7 C6 -1.2227 4.9644 6.7077 C.2 1 noname -0.0001 8 O1 -5.8672 5.6276 4.7247 O.2 1 noname -0.2913 9 N1 -6.1120 3.5479 5.8783 N.3 1 noname -0.0637 10 C7 -1.9712 3.7659 6.9541 C.2 1 noname -0.0216 11 C8 0.1984 4.9513 7.0750 C.2 1 noname 0.0476 12 C9 -7.5474 3.6481 6.1262 C.3 1 noname 0.0226 13 C10 -5.9243 2.3068 5.1272 C.3 1 noname 0.0106 14 N2 0.7518 3.7805 7.5626 N.2 1 noname -0.2222 15 C11 1.0758 6.0845 6.9755 C.2 1 noname 0.0406 16 C12 -7.6934 2.2715 6.7951 C.3 1 noname 0.0367 17 C13 -6.6700 1.3791 6.0855 C.3 1 noname -0.0094 18 C14 2.0449 3.6326 7.9675 C.2 1 noname 0.0454 19 C15 0.6943 7.2411 6.5203 C.1 1 noname -0.0101 20 C16 2.4207 5.9324 7.3993 C.2 1 noname 0.0370 21 N3 -9.0233 1.6660 6.6709 N.3 1 noname -0.0248 22 C17 -7.4611 0.3092 5.3476 C.3 1 noname -0.0342 23 N4 2.8494 4.7271 7.8765 N.2 1 noname -0.2309 24 C18 0.2776 8.2635 6.0938 C.1 1 noname -0.0269 25 C19 3.3438 7.0612 7.3256 C.3 1 noname 0.0467 26 C20 -10.1253 2.0402 7.3352 C.2 1 noname 0.0538 27 C21 -8.9334 0.5740 5.6868 C.3 1 noname 0.0088 28 C22 -0.1655 9.3707 5.6393 C.2 1 noname -0.0258 29 C23 4.5183 6.7008 6.4136 C.3 1 noname -0.0597 30 O2 -11.2055 1.4419 7.1410 O.2 1 noname -0.2512 31 O3 -10.0689 3.0633 8.2142 O.3 1 noname -0.1958 32 C24 -1.5600 9.6631 5.6900 C.2 1 noname 0.0129 33 C25 0.7589 10.3136 5.0869 C.2 1 noname -0.0243 34 C26 -11.2366 3.4597 8.9181 C.3 1 noname 0.0710 35 N5 -1.9718 10.8790 5.1881 N.2 1 noname -0.2633 36 C27 0.3022 11.5677 4.5742 C.2 1 noname -0.0315 37 C28 -10.9015 4.6319 9.8426 C.3 1 noname -0.0357 38 C29 -12.3130 3.8895 7.9193 C.3 1 noname -0.0357 39 C30 -11.7536 2.2850 9.7510 C.3 1 noname -0.0357 40 C31 -1.1011 11.8142 4.6463 C.2 1 noname 0.0173 41 N6 -1.5886 12.9725 4.1813 N.3 1 noname -0.1209 42 H1 -1.3724 7.0258 5.9641 H 1 noname 0.0660 43 H2 -3.8926 2.7606 6.7845 H 1 noname 0.0631 44 H3 -1.4944 2.9086 7.4291 H 1 noname 0.0629 45 H4 -7.7253 4.4402 6.8535 H 1 noname 0.0452 46 H5 -8.0705 3.6587 5.1700 H 1 noname 0.0452 47 H6 -6.4698 2.3822 4.1866 H 1 noname 0.0439 48 H7 -4.8630 2.0583 5.1234 H 1 noname 0.0439 49 H8 -7.5779 2.3587 7.8755 H 1 noname 0.0489 50 H9 -5.9581 0.8795 6.7426 H 1 noname 0.0333 51 H10 2.4189 2.6817 8.3471 H 1 noname 0.1061 52 H11 -7.3304 0.4841 4.2797 H 1 noname 0.0283 53 H12 -7.1896 -0.6542 5.7793 H 1 noname 0.0283 54 H13 2.7913 7.8696 6.8469 H 1 noname 0.0329 55 H14 3.7378 7.1924 8.3334 H 1 noname 0.0329 56 H15 -9.3189 -0.3147 6.1866 H 1 noname 0.0436 57 H16 -9.4163 0.9430 4.7820 H 1 noname 0.0436 58 H17 5.3828 6.4355 7.0222 H 1 noname 0.0234 59 H18 4.2433 5.8542 5.7845 H 1 noname 0.0234 60 H19 4.7654 7.5559 5.7845 H 1 noname 0.0234 61 H20 -2.2949 8.9724 6.1033 H 1 noname 0.0853 62 H21 1.8218 10.0741 5.0564 H 1 noname 0.0637 63 H22 0.9896 12.2993 4.1495 H 1 noname 0.0656 64 H23 -10.9926 4.3132 10.8810 H 1 noname 0.0259 65 H24 -9.8809 4.9641 9.6527 H 1 noname 0.0259 66 H25 -11.5923 5.4534 9.6527 H 1 noname 0.0259 67 H26 -13.1916 4.2403 8.4606 H 1 noname 0.0259 68 H27 -11.9270 4.6937 7.2929 H 1 noname 0.0259 69 H28 -12.5871 3.0407 7.2929 H 1 noname 0.0259 70 H29 -11.6510 2.5180 10.8108 H 1 noname 0.0259 71 H30 -12.8036 2.1085 9.5177 H 1 noname 0.0259 72 H31 -11.1744 1.3915 9.5177 H 1 noname 0.0259 73 H32 -0.9661 13.7483 4.0060 H 1 noname 0.1257 74 H33 -2.5785 13.0697 4.0060 H 1 noname 0.1257 @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 16 12 1 17 17 13 1 18 14 18 1 19 15 19 1 20 15 20 2 21 16 21 1 22 16 17 1 23 17 22 1 24 18 23 2 25 19 24 3 26 20 25 1 27 20 23 1 28 21 26 1 29 21 27 1 30 22 27 1 31 24 28 1 32 25 29 1 33 26 30 2 34 26 31 1 35 28 32 2 36 28 33 1 37 31 34 1 38 32 35 1 39 33 36 2 40 34 37 1 41 34 38 1 42 34 39 1 43 35 40 2 44 36 40 1 45 40 41 1 46 4 42 1 47 6 43 1 48 10 44 1 49 12 45 1 50 12 46 1 51 13 47 1 52 13 48 1 53 16 49 1 54 17 50 1 55 18 51 1 56 22 52 1 57 22 53 1 58 25 54 1 59 25 55 1 60 27 56 1 61 27 57 1 62 29 58 1 63 29 59 1 64 29 60 1 65 32 61 1 66 33 62 1 67 36 63 1 68 37 64 1 69 37 65 1 70 37 66 1 71 38 67 1 72 38 68 1 73 38 69 1 74 39 70 1 75 39 71 1 76 39 72 1 77 41 73 1 78 41 74 1 @SUBSTRUCTURE 1 noname 1