@MOLECULE 178476 88 94 1 SMALL USER_CHARGES @ATOM 1 F1 -0.3203 2.5083 -7.6514 F 1 noname -0.1579 2 C1 0.8261 2.0289 -7.2658 C.2 1 noname 0.0542 3 C2 1.5712 1.1405 -8.1072 C.2 1 noname 0.0417 4 C3 1.3733 2.3748 -5.9939 C.2 1 noname 0.0296 5 N1 1.1166 0.9681 -9.3882 N.3 1 noname -0.1114 6 C4 2.7787 0.4958 -7.6573 C.2 1 noname -0.0111 7 C5 2.6431 1.8207 -5.5865 C.2 1 noname -0.0137 8 C6 2.0189 1.0683 -10.4836 C.2 1 noname 0.1220 9 C7 3.3070 0.8376 -6.3919 C.2 1 noname -0.0241 10 C8 3.2631 2.2364 -4.3525 C.2 1 noname 0.0740 11 O1 3.0991 1.6757 -10.3202 O.2 1 noname -0.2541 12 N2 1.7381 0.5046 -11.7533 N.3 1 noname -0.1227 13 N3 2.4216 2.3722 -3.2931 N.2 1 noname -0.2347 14 C9 4.6526 2.5016 -4.1152 C.2 1 noname 0.0430 15 C10 2.6636 0.4256 -12.7559 C.2 1 noname -0.0059 16 C11 2.7794 2.7138 -2.0284 C.2 1 noname 0.1041 17 C12 5.6846 2.4568 -5.1906 C.2 1 noname 0.0384 18 C13 5.0588 2.8112 -2.7837 C.2 1 noname 0.1077 19 C14 2.1181 0.0924 -14.0196 C.2 1 noname -0.0097 20 C15 4.0749 0.6701 -12.5804 C.2 1 noname -0.0344 21 N4 4.1124 2.9059 -1.8087 N.2 1 noname -0.2059 22 N5 1.8161 2.8565 -1.0505 N.3 1 noname -0.0527 23 O2 5.8751 1.4513 -5.9085 O.2 1 noname -0.2883 24 N6 6.4617 3.7039 -5.3331 N.3 1 noname -0.0608 25 O3 6.3763 2.9373 -2.3732 O.3 1 noname -0.2253 26 C16 3.0571 0.0504 -15.0805 C.2 1 noname 0.0320 27 C17 4.9645 0.6181 -13.6765 C.2 1 noname -0.0002 28 C18 0.5284 3.4601 -1.4332 C.3 1 noname 0.0325 29 C19 2.1150 2.4131 0.3166 C.3 1 noname 0.0325 30 C20 7.5992 3.7349 -4.3931 C.3 1 noname 0.0353 31 C21 6.1569 4.7321 -6.2485 C.3 1 noname 0.0034 32 C22 7.1564 4.0148 -2.9370 C.3 1 noname 0.0843 33 N7 4.3823 0.3215 -14.8600 N.2 1 noname -0.2665 34 N8 2.7923 -0.3179 -16.3305 N.3 1 noname -0.0978 35 C23 -0.3368 3.8943 -0.1952 C.3 1 noname 0.0713 36 C24 1.0670 2.9371 1.3689 C.3 1 noname 0.0713 37 C25 5.2109 5.7379 -5.5894 C.3 1 noname -0.0519 38 C26 8.3907 4.2602 -2.0669 C.3 1 noname -0.0342 39 C27 6.2408 5.2396 -2.9854 C.3 1 noname -0.0342 40 C28 2.4377 0.6846 -17.3203 C.3 1 noname 0.0102 41 C29 3.2529 -1.6594 -16.6181 C.3 1 noname 0.0102 42 O4 0.5513 4.2087 0.9048 O.3 1 noname -0.3721 43 C30 -1.1599 2.7341 0.3923 C.3 1 noname -0.0229 44 C31 -0.2161 2.0845 1.4271 C.3 1 noname -0.0229 45 C32 2.9085 0.2865 -18.7523 C.3 1 noname 0.0243 46 C33 4.4636 -1.4827 -17.5842 C.3 1 noname 0.0243 47 C34 4.1780 -0.5978 -18.8343 C.3 1 noname 0.2503 48 F2 4.1109 -1.3913 -19.9502 F 1 noname -0.2067 49 F3 5.2740 0.2142 -18.9722 F 1 noname -0.2067 50 H1 0.8272 3.0551 -5.3405 H 1 noname 0.0660 51 H2 0.1351 0.7709 -9.5225 H 1 noname 0.1386 52 H3 3.2896 -0.2464 -8.2707 H 1 noname 0.0640 53 H4 4.2160 0.3488 -6.0413 H 1 noname 0.0630 54 H5 0.8200 0.1359 -11.9567 H 1 noname 0.1385 55 H6 1.0580 -0.1156 -14.1644 H 1 noname 0.0673 56 H7 4.4795 0.8998 -11.5947 H 1 noname 0.0655 57 H8 6.0379 0.7965 -13.6128 H 1 noname 0.0840 58 H9 0.7962 4.3676 -1.9742 H 1 noname 0.0462 59 H10 -0.0129 2.6622 -1.9415 H 1 noname 0.0462 60 H11 2.0262 1.3273 0.2818 H 1 noname 0.0462 61 H12 3.0736 2.8742 0.5546 H 1 noname 0.0462 62 H13 8.0141 2.7271 -4.4119 H 1 noname 0.0465 63 H14 8.2090 4.5813 -4.7089 H 1 noname 0.0465 64 H15 7.1042 5.2344 -6.4442 H 1 noname 0.0433 65 H16 5.6205 4.2441 -7.0623 H 1 noname 0.0433 66 H17 -0.9532 4.7425 -0.4929 H 1 noname 0.0616 67 H18 1.5651 3.0067 2.3360 H 1 noname 0.0616 68 H19 5.2896 5.6542 -4.5055 H 1 noname 0.0243 69 H20 5.4829 6.7477 -5.8966 H 1 noname 0.0243 70 H21 4.1863 5.5282 -5.8966 H 1 noname 0.0243 71 H22 8.1106 4.2045 -1.0149 H 1 noname 0.0260 72 H23 9.1440 3.5027 -2.2829 H 1 noname 0.0260 73 H24 8.7968 5.2484 -2.2829 H 1 noname 0.0260 74 H25 6.0039 5.5565 -1.9698 H 1 noname 0.0260 75 H26 6.7459 6.0503 -3.5105 H 1 noname 0.0260 76 H27 5.3203 4.9846 -3.5105 H 1 noname 0.0260 77 H28 1.3478 0.6996 -17.3260 H 1 noname 0.0437 78 H29 2.9936 1.5756 -17.0285 H 1 noname 0.0437 79 H30 3.6132 -2.0709 -15.6753 H 1 noname 0.0437 80 H31 2.4444 -2.1549 -17.1555 H 1 noname 0.0437 81 H32 -2.0043 3.1635 0.9314 H 1 noname 0.0294 82 H33 -1.3329 2.0107 -0.4045 H 1 noname 0.0294 83 H34 0.0319 1.0845 1.0713 H 1 noname 0.0294 84 H35 -0.6601 2.2175 2.4136 H 1 noname 0.0294 85 H36 2.1060 -0.3273 -19.1616 H 1 noname 0.0341 86 H37 3.1808 1.2229 -19.2391 H 1 noname 0.0341 87 H38 5.2205 -0.9464 -17.0118 H 1 noname 0.0341 88 H39 4.6777 -2.4785 -17.9723 H 1 noname 0.0341 @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 26 34 1 36 27 33 1 37 28 35 1 38 29 36 1 39 30 32 1 40 31 37 1 41 32 38 1 42 32 39 1 43 34 40 1 44 34 41 1 45 35 42 1 46 35 43 1 47 36 44 1 48 36 42 1 49 40 45 1 50 41 46 1 51 43 44 1 52 45 47 1 53 46 47 1 54 47 48 1 55 47 49 1 56 4 50 1 57 5 51 1 58 6 52 1 59 9 53 1 60 12 54 1 61 19 55 1 62 20 56 1 63 27 57 1 64 28 58 1 65 28 59 1 66 29 60 1 67 29 61 1 68 30 62 1 69 30 63 1 70 31 64 1 71 31 65 1 72 35 66 1 73 36 67 1 74 37 68 1 75 37 69 1 76 37 70 1 77 38 71 1 78 38 72 1 79 38 73 1 80 39 74 1 81 39 75 1 82 39 76 1 83 40 77 1 84 40 78 1 85 41 79 1 86 41 80 1 87 43 81 1 88 43 82 1 89 44 83 1 90 44 84 1 91 45 85 1 92 45 86 1 93 46 87 1 94 46 88 1 @SUBSTRUCTURE 1 noname 1