REMARK Name = BDB042278 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.802 -2.718 0.694 0.00 0.00 +0.124 A ATOM 2 C LIG 1 0.402 -2.541 0.009 0.00 0.00 +0.092 A ATOM 3 C LIG 1 1.310 -3.600 -0.090 0.00 0.00 +0.142 A ATOM 4 C LIG 1 0.964 -4.848 0.458 0.00 0.00 +0.083 A ATOM 5 CL LIG 1 2.020 -6.210 0.343 0.00 0.00 -0.080 Cl ATOM 6 C LIG 1 -0.257 -5.026 1.113 0.00 0.00 +0.027 A ATOM 7 C LIG 1 -1.144 -3.959 1.226 0.00 0.00 +0.047 A ENDROOT BRANCH 3 8 ATOM 8 O LIG 1 2.510 -3.522 -0.741 0.00 0.00 -0.488 OA BRANCH 8 9 ATOM 9 C LIG 1 3.167 -2.253 -0.835 0.00 0.00 +0.262 C BRANCH 9 10 ATOM 10 C LIG 1 3.699 -1.755 0.521 0.00 0.00 +0.170 C ATOM 11 O LIG 1 4.664 -2.707 1.017 0.00 0.00 -0.371 OA ATOM 12 C LIG 1 5.518 -2.179 2.038 0.00 0.00 +0.175 C ATOM 13 C LIG 1 5.036 -0.853 2.645 0.00 0.00 +0.112 C ATOM 14 N LIG 1 4.826 0.212 1.642 0.00 0.00 -0.296 NA ATOM 15 C LIG 1 4.351 -0.363 0.360 0.00 0.00 +0.119 C BRANCH 14 16 ATOM 16 C LIG 1 6.047 1.028 1.452 0.00 0.00 +0.104 C BRANCH 16 17 ATOM 17 C LIG 1 5.840 2.322 0.591 0.00 0.00 +0.085 C ATOM 18 N LIG 1 7.067 2.968 0.068 0.00 0.00 -0.287 NA ATOM 19 C LIG 1 7.587 4.062 0.904 0.00 0.00 +0.103 C ATOM 20 C LIG 1 7.066 4.097 2.364 0.00 0.00 +0.065 C ATOM 21 C LIG 1 7.573 5.352 3.079 0.00 0.00 +0.025 C ATOM 22 N LIG 1 5.603 3.999 2.510 0.00 0.00 -0.311 NA ATOM 23 H LIG 1 5.188 4.920 2.643 0.00 0.00 +0.122 HD ATOM 24 C LIG 1 4.964 3.363 1.343 0.00 0.00 +0.101 C BRANCH 18 25 ATOM 25 C LIG 1 8.087 2.047 -0.452 0.00 0.00 +0.181 C BRANCH 25 26 ATOM 26 C LIG 1 9.050 2.688 -1.457 0.00 0.00 +0.234 C ATOM 27 N LIG 1 9.989 1.873 -2.084 0.00 0.00 -0.268 N ATOM 28 C LIG 1 10.312 0.539 -1.982 0.00 0.00 +0.057 A ATOM 29 C LIG 1 11.322 0.227 -2.809 0.00 0.00 +0.048 A ATOM 30 N LIG 1 11.847 -1.034 -2.877 0.00 0.00 -0.324 N ATOM 31 H LIG 1 12.606 -1.253 -3.508 0.00 0.00 +0.169 HD ATOM 32 C LIG 1 11.390 -2.077 -2.103 0.00 0.00 +0.253 A ATOM 33 C LIG 1 10.264 -1.749 -1.165 0.00 0.00 +0.023 A ATOM 34 O LIG 1 11.873 -3.200 -2.188 0.00 0.00 -0.268 OA ATOM 35 C LIG 1 11.809 1.390 -3.624 0.00 0.00 +0.023 C ATOM 36 C LIG 1 13.285 1.697 -3.363 0.00 0.00 +0.019 C ATOM 37 C LIG 1 11.560 1.178 -5.123 0.00 0.00 +0.019 C ATOM 38 C LIG 1 9.758 -0.496 -1.150 0.00 0.00 +0.034 A ATOM 39 C LIG 1 10.898 2.508 -3.064 0.00 0.00 +0.126 C ATOM 40 O LIG 1 9.014 3.897 -1.716 0.00 0.00 -0.274 OA BRANCH 33 41 ATOM 41 C LIG 1 9.729 -2.868 -0.312 0.00 0.00 +0.075 C BRANCH 41 42 ATOM 42 C LIG 1 10.427 -2.962 1.027 0.00 0.00 -0.043 A ATOM 43 C LIG 1 11.582 -3.744 1.169 0.00 0.00 +0.007 A ATOM 44 C LIG 1 12.245 -3.806 2.396 0.00 0.00 +0.038 A ATOM 45 C LIG 1 11.758 -3.085 3.476 0.00 0.00 +0.123 A ATOM 46 F LIG 1 12.399 -3.142 4.650 0.00 0.00 -0.205 F ATOM 47 C LIG 1 10.617 -2.303 3.356 0.00 0.00 +0.038 A ATOM 48 C LIG 1 9.951 -2.239 2.132 0.00 0.00 +0.007 A ENDBRANCH 41 42 ENDBRANCH 33 41 ENDBRANCH 25 26 ENDBRANCH 18 25 ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 3 8 BRANCH 1 49 ATOM 49 O LIG 1 -1.751 -1.743 0.780 0.00 0.00 -0.489 OA BRANCH 49 50 ATOM 50 C LIG 1 -1.307 -0.498 1.331 0.00 0.00 +0.261 C BRANCH 50 53 ATOM 51 N LIG 1 -4.205 -0.159 -0.356 0.00 0.00 -0.296 NA ATOM 52 C LIG 1 -3.526 0.670 0.652 0.00 0.00 +0.119 C ATOM 53 C LIG 1 -1.973 0.694 0.619 0.00 0.00 +0.170 C ATOM 54 O LIG 1 -1.402 0.819 -0.704 0.00 0.00 -0.371 OA ATOM 55 C LIG 1 -2.382 0.814 -1.747 0.00 0.00 +0.175 C ATOM 56 C LIG 1 -3.381 -0.335 -1.561 0.00 0.00 +0.112 C BRANCH 51 57 ATOM 57 C LIG 1 -4.733 -1.429 0.179 0.00 0.00 +0.104 C BRANCH 57 63 ATOM 58 C LIG 1 -7.010 -2.396 4.354 0.00 0.00 +0.025 C ATOM 59 C LIG 1 -6.562 -2.138 2.916 0.00 0.00 +0.065 C ATOM 60 N LIG 1 -7.301 -3.030 2.014 0.00 0.00 -0.311 NA ATOM 61 H LIG 1 -8.284 -2.763 2.048 0.00 0.00 +0.122 HD ATOM 62 C LIG 1 -6.821 -2.855 0.630 0.00 0.00 +0.101 C ATOM 63 C LIG 1 -6.294 -1.436 0.241 0.00 0.00 +0.085 C ATOM 64 N LIG 1 -6.832 -0.338 1.087 0.00 0.00 -0.287 NA ATOM 65 C LIG 1 -6.769 -0.646 2.532 0.00 0.00 +0.103 C BRANCH 64 66 ATOM 66 C LIG 1 -8.190 0.060 0.649 0.00 0.00 +0.181 C BRANCH 66 67 ATOM 67 C LIG 1 -8.599 1.457 1.145 0.00 0.00 +0.234 C ATOM 68 N LIG 1 -9.607 2.132 0.464 0.00 0.00 -0.268 N ATOM 69 C LIG 1 -10.478 1.780 -0.542 0.00 0.00 +0.057 A ATOM 70 C LIG 1 -11.178 2.842 -0.964 0.00 0.00 +0.048 A ATOM 71 N LIG 1 -12.076 2.764 -1.990 0.00 0.00 -0.324 N ATOM 72 H LIG 1 -12.562 3.590 -2.321 0.00 0.00 +0.169 HD ATOM 73 C LIG 1 -12.330 1.597 -2.670 0.00 0.00 +0.253 A ATOM 74 C LIG 1 -11.627 0.373 -2.154 0.00 0.00 +0.023 A ATOM 75 O LIG 1 -13.082 1.570 -3.638 0.00 0.00 -0.268 OA ATOM 76 C LIG 1 -10.840 4.104 -0.227 0.00 0.00 +0.023 C ATOM 77 C LIG 1 -10.171 5.131 -1.148 0.00 0.00 +0.019 C ATOM 78 C LIG 1 -12.060 4.720 0.463 0.00 0.00 +0.019 C ATOM 79 C LIG 1 -10.740 0.499 -1.146 0.00 0.00 +0.034 A ATOM 80 C LIG 1 -9.834 3.551 0.813 0.00 0.00 +0.126 C ATOM 81 O LIG 1 -8.053 1.991 2.118 0.00 0.00 -0.274 OA BRANCH 74 82 ATOM 82 C LIG 1 -11.935 -0.931 -2.837 0.00 0.00 +0.075 C BRANCH 82 83 ATOM 83 C LIG 1 -13.150 -1.630 -2.268 0.00 0.00 -0.043 A ATOM 84 C LIG 1 -14.436 -1.320 -2.737 0.00 0.00 +0.007 A ATOM 85 C LIG 1 -15.558 -1.956 -2.203 0.00 0.00 +0.038 A ATOM 86 C LIG 1 -15.396 -2.900 -1.198 0.00 0.00 +0.123 A ATOM 87 F LIG 1 -16.472 -3.513 -0.686 0.00 0.00 -0.205 F ATOM 88 C LIG 1 -14.133 -3.219 -0.713 0.00 0.00 +0.038 A ATOM 89 C LIG 1 -13.011 -2.583 -1.247 0.00 0.00 +0.007 A ENDBRANCH 82 83 ENDBRANCH 74 82 ENDBRANCH 66 67 ENDBRANCH 64 66 ENDBRANCH 57 63 ENDBRANCH 51 57 ENDBRANCH 50 53 ENDBRANCH 49 50 ENDBRANCH 1 49 TORSDOF 18