@MOLECULE complex2 123 137 3 0 0 SMALL NO_CHARGES **** Generated from the CSD @ATOM 1 C1 -0.9198 1.3612 5.0028 C.2 1 RES1 0.0000 2 C2 -0.9660 0.1089 5.7102 C.2 1 RES1 0.0000 3 C3 1.0900 0.5624 6.6501 C.2 1 RES1 0.0000 4 C4 1.1543 1.7568 5.9254 C.2 1 RES1 0.0000 5 C5 2.2868 2.6175 6.0767 C.2 1 RES1 0.0000 6 C6 3.3447 2.2651 6.9236 C.2 1 RES1 0.0000 7 C7 3.2701 1.0253 7.6453 C.2 1 RES1 0.0000 8 H7A 3.9842 0.7701 8.2178 H 1 RES1 0.0000 9 C8 2.1884 0.2161 7.5152 C.2 1 RES1 0.0000 10 H8A 2.1552 -0.5971 8.0050 H 1 RES1 0.0000 11 C9 4.4295 4.2202 6.3533 C.2 1 RES1 0.0000 12 C10 3.3668 4.5505 5.4449 C.2 1 RES1 0.0000 13 C11 -2.0343 1.9443 4.2156 C.2 1 RES1 0.0000 14 C12 -1.8820 2.2131 2.8549 C.2 1 RES1 0.0000 15 H12A -1.0742 1.9824 2.4122 H 1 RES1 0.0000 16 C13 -2.9099 2.8181 2.1495 C.2 1 RES1 0.0000 17 H13A -2.8174 2.9851 1.2183 H 1 RES1 0.0000 18 C14 -4.0716 3.1788 2.8066 C.2 1 RES1 0.0000 19 H14A -4.7762 3.5921 2.3212 H 1 RES1 0.0000 20 C15 -4.2209 2.9479 4.1529 C.2 1 RES1 0.0000 21 H15A -5.0150 3.2266 4.5938 H 1 RES1 0.0000 22 C16 -3.2560 2.3330 4.8488 C.2 1 RES1 0.0000 23 H16A -3.3840 2.1535 5.7731 H 1 RES1 0.0000 24 C17 -2.1158 -0.8326 5.6348 C.2 1 RES1 0.0000 25 C18 -2.9717 -0.9413 4.5419 C.2 1 RES1 0.0000 26 H18A -2.8328 -0.3957 3.7767 H 1 RES1 0.0000 27 C19 -4.0279 -1.8426 4.5640 C.2 1 RES1 0.0000 28 H19A -4.6030 -1.9185 3.8124 H 1 RES1 0.0000 29 C20 -4.2419 -2.6336 5.6858 C.2 1 RES1 0.0000 30 H20A -4.9832 -3.2276 5.7097 H 1 RES1 0.0000 31 C21 -3.3924 -2.5650 6.7594 C.2 1 RES1 0.0000 32 H21A -3.5393 -3.1161 7.5193 H 1 RES1 0.0000 33 C22 -2.3628 -1.7256 6.7334 C.2 1 RES1 0.0000 34 H22A -1.7661 -1.7147 7.4722 H 1 RES1 0.0000 35 C23 3.3423 5.7408 4.5806 C.3 1 RES1 0.0000 36 C24 2.4510 6.7968 4.6495 C.2 1 RES1 0.0000 37 H24A 1.7801 6.8938 5.3150 H 1 RES1 0.0000 38 C25 2.6835 7.7329 3.5702 C.2 1 RES1 0.0000 39 H25A 2.1743 8.5259 3.4486 H 1 RES1 0.0000 40 C26 3.7028 7.3631 2.7481 C.2 1 RES1 0.0000 41 H26A 3.9871 7.8679 1.9964 H 1 RES1 0.0000 42 C27 5.5850 5.0849 6.5859 C.3 1 RES1 0.0000 43 C28 5.8233 6.4128 6.2657 C.2 1 RES1 0.0000 44 H28A 5.2062 6.9582 5.7909 H 1 RES1 0.0000 45 C29 7.0812 6.8684 6.7209 C.2 1 RES1 0.0000 46 H29A 7.3986 7.7530 6.5788 H 1 RES1 0.0000 47 C30 7.7867 5.9173 7.3809 C.2 1 RES1 0.0000 48 H30A 8.6571 6.0504 7.7369 H 1 RES1 0.0000 49 C31 2.8081 2.9223 1.7755 C.2 1 RES1 0.0000 50 C32 3.4452 3.2360 0.5334 C.2 1 RES1 0.0000 51 C33 1.9532 4.9477 0.1761 C.2 1 RES1 0.0000 52 C34 1.3212 4.6397 1.3895 C.2 1 RES1 0.0000 53 C35 0.2574 5.4761 1.8549 C.2 1 RES1 0.0000 54 C36 -0.1984 6.5177 1.0388 C.2 1 RES1 0.0000 55 C37 0.4116 6.7551 -0.2321 C.2 1 RES1 0.0000 56 H37A 0.0716 7.4400 -0.7959 H 1 RES1 0.0000 57 C38 1.4675 6.0132 -0.6429 C.2 1 RES1 0.0000 58 H38A 1.8869 6.2020 -1.4749 H 1 RES1 0.0000 59 C39 -1.7173 7.1265 2.6477 C.2 1 RES1 0.0000 60 C40 -1.0915 6.2192 3.5852 C.2 1 RES1 0.0000 61 C41 3.3158 1.8533 2.6767 C.2 1 RES1 0.0000 62 C42 2.4938 0.7957 3.0418 C.2 1 RES1 0.0000 63 H42A 1.6137 0.7352 2.6884 H 1 RES1 0.0000 64 C43 2.9574 -0.1774 3.9261 C.2 1 RES1 0.0000 65 H43A 2.4010 -0.9098 4.1584 H 1 RES1 0.0000 66 C44 4.2262 -0.0788 4.4641 C.2 1 RES1 0.0000 67 H44A 4.5315 -0.7329 5.0827 H 1 RES1 0.0000 68 C45 5.0560 0.9681 4.1055 C.2 1 RES1 0.0000 69 H45A 5.9279 1.0306 4.4768 H 1 RES1 0.0000 70 C46 4.6190 1.9264 3.2072 C.2 1 RES1 0.0000 71 H46A 5.1985 2.6333 2.9483 H 1 RES1 0.0000 72 C47 4.6006 2.4881 -0.0322 C.2 1 RES1 0.0000 73 C48 4.4169 1.2213 -0.5840 C.2 1 RES1 0.0000 74 H48A 3.5863 0.7703 -0.4824 H 1 RES1 0.0000 75 C49 5.4622 0.6229 -1.2857 C.2 1 RES1 0.0000 76 H49A 5.3339 -0.2298 -1.6829 H 1 RES1 0.0000 77 C50 6.6821 1.2616 -1.4083 C.2 1 RES1 0.0000 78 H50A 7.3902 0.8423 -1.8827 H 1 RES1 0.0000 79 C51 6.8783 2.5164 -0.8398 C.2 1 RES1 0.0000 80 H51A 7.7200 2.9499 -0.9097 H 1 RES1 0.0000 81 C52 5.8320 3.1250 -0.1712 C.2 1 RES1 0.0000 82 H52A 5.9555 3.9913 0.1982 H 1 RES1 0.0000 83 C53 -1.3030 6.3224 5.0260 C.3 1 RES1 0.0000 84 C54 -1.5375 7.5427 5.7388 C.2 1 RES1 0.0000 85 H54A -1.7106 8.3901 5.3442 H 1 RES1 0.0000 86 C55 -1.4662 7.2727 7.1564 C.2 1 RES1 0.0000 87 H55A -1.6147 7.9415 7.8149 H 1 RES1 0.0000 88 C56 -1.1697 5.9863 7.4691 C.2 1 RES1 0.0000 89 H56A -1.0818 5.6694 8.3607 H 1 RES1 0.0000 90 C57 -2.9134 7.9154 2.9473 C.3 1 RES1 0.0000 91 C58 -3.9928 7.6340 3.7549 C.2 1 RES1 0.0000 92 H58A -4.0536 6.8681 4.3127 H 1 RES1 0.0000 93 C59 -5.0044 8.6256 3.6544 C.2 1 RES1 0.0000 94 H59A -5.8226 8.5974 4.1357 H 1 RES1 0.0000 95 C60 -4.6689 9.6265 2.7853 C.2 1 RES1 0.0000 96 H60A -5.2207 10.3779 2.6071 H 1 RES1 0.0000 97 N1 0.1676 2.1313 5.0770 N.2 1 RES1 0.0000 98 N2 2.3133 3.7532 5.3407 N.2 1 RES1 0.0000 99 N3 1.7534 3.6241 2.1861 N.2 1 RES1 0.0000 100 N4 -0.1835 5.3368 3.1403 N.2 1 RES1 0.0000 101 N5 0.0355 -0.2677 6.5073 N.2 1 RES1 0.0000 102 N6 4.4097 3.0850 7.0656 N.2 1 RES1 0.0000 103 N7 3.0297 4.2377 -0.2359 N.2 1 RES1 0.0000 104 N8 -1.2329 7.2938 1.4247 N.2 1 RES1 0.0000 105 S1 4.4095 5.8902 3.2228 S.3 1 RES1 0.0000 106 S2 6.9096 4.4414 7.4910 S.3 1 RES1 0.0000 107 S3 -0.9728 5.0076 6.1043 S.3 1 RES1 0.0000 108 S4 -3.1492 9.3772 2.0558 S.3 1 RES1 0.0000 109 Cu1 0.7518 3.7790 4.0110 Cu 1 RES1 0.0000 110 F1 -4.0754 12.4806 1.5536 F 2 RES2 0.0000 111 F2 -2.3131 12.1813 0.1555 F 2 RES2 0.0000 112 F3 -3.2270 14.2409 0.3921 F 2 RES2 0.0000 113 P1 -3.7835 12.7885 0.0000 P.3 2 RES2 0.0000 114 F1 -3.4916 13.0964 -1.5536 F 2 RES2 0.0000 115 F2 -5.2539 13.3956 -0.1555 F 2 RES2 0.0000 116 F3 -4.3400 11.3361 -0.3921 F 2 RES2 0.0000 117 F4 3.3519 -2.6908 7.3536 F 3 RES3 0.0000 118 F5 5.3910 -1.7216 7.1543 F 3 RES3 0.0000 119 F6 5.2051 -3.9829 7.0960 F 3 RES3 0.0000 120 P2 4.7570 -2.8285 8.1219 P.3 3 RES3 0.0000 121 F4 6.1620 -2.9661 8.8903 F 3 RES3 0.0000 122 F5 4.1229 -3.9353 9.0896 F 3 RES3 0.0000 123 F6 4.3088 -1.6740 9.1479 F 3 RES3 0.0000 @BOND 1 1 2 un 2 1 13 un 3 1 97 un 4 2 24 un 5 2 101 un 6 3 4 un 7 3 9 un 8 3 101 un 9 4 5 un 10 4 97 un 11 5 6 un 12 5 98 un 13 6 7 un 14 6 102 un 15 7 8 1 16 7 9 un 17 9 10 1 18 11 12 un 19 11 42 1 20 11 102 un 21 12 35 1 22 12 98 un 23 13 14 un 24 13 22 un 25 14 15 1 26 14 16 un 27 16 17 1 28 16 18 un 29 18 19 1 30 18 20 un 31 20 21 1 32 20 22 un 33 22 23 1 34 24 25 un 35 24 33 un 36 25 26 1 37 25 27 un 38 27 28 1 39 27 29 un 40 29 30 1 41 29 31 un 42 31 32 1 43 31 33 un 44 33 34 1 45 35 36 1 46 35 105 1 47 36 37 1 48 36 38 un 49 38 39 1 50 38 40 un 51 40 41 1 52 40 105 1 53 42 43 1 54 42 106 1 55 43 44 1 56 43 45 un 57 45 46 1 58 45 47 un 59 47 48 1 60 47 106 1 61 49 50 un 62 49 61 un 63 49 99 un 64 50 72 un 65 50 103 un 66 51 52 un 67 51 57 un 68 51 103 un 69 52 53 un 70 52 99 un 71 53 54 un 72 53 100 un 73 54 55 un 74 54 104 un 75 55 56 1 76 55 57 un 77 57 58 1 78 59 60 un 79 59 90 1 80 59 104 un 81 60 83 1 82 60 100 un 83 61 62 un 84 61 70 un 85 62 63 1 86 62 64 un 87 64 65 1 88 64 66 un 89 66 67 1 90 66 68 un 91 68 69 1 92 68 70 un 93 70 71 1 94 72 73 un 95 72 81 un 96 73 74 1 97 73 75 un 98 75 76 1 99 75 77 un 100 77 78 1 101 77 79 un 102 79 80 1 103 79 81 un 104 81 82 1 105 83 84 1 106 83 107 1 107 84 85 1 108 84 86 un 109 86 87 1 110 86 88 un 111 88 89 1 112 88 107 1 113 90 91 1 114 90 108 1 115 91 92 1 116 91 93 un 117 93 94 1 118 93 95 un 119 95 96 1 120 95 108 1 121 97 109 un 122 98 109 un 123 99 109 un 124 100 109 un 125 107 109 1 126 110 113 1 127 111 113 1 128 112 113 1 129 113 114 1 130 113 115 1 131 113 116 1 132 117 120 1 133 118 120 1 134 119 120 1 135 120 121 1 136 120 122 1 137 120 123 1 @SUBSTRUCTURE 1 RES1 1 GROUP 0 **** **** 0 2 RES2 110 GROUP 0 **** **** 0 3 RES3 117 GROUP 0 **** **** 0 @CRYSIN 12.4680 13.3364 17.4525 105.2360 99.7450 106.4810 2 1