REMARK Name = BDB004173 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.197 2.920 4.040 0.00 0.00 +0.000 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.180 2.790 3.380 0.00 0.00 +0.002 C BRANCH 2 3 ATOM 3 C LIG 1 1.591 1.365 3.028 0.00 0.00 +0.019 C BRANCH 3 4 ATOM 4 C LIG 1 3.050 1.308 2.575 0.00 0.00 +0.104 C BRANCH 4 5 ATOM 5 N LIG 1 3.448 -0.042 2.238 0.00 0.00 -0.315 N ATOM 6 H LIG 1 3.763 -0.646 2.986 0.00 0.00 +0.149 HD ATOM 7 C LIG 1 3.324 -0.552 0.965 0.00 0.00 +0.213 C ATOM 8 O LIG 1 2.870 0.090 0.024 0.00 0.00 -0.276 OA BRANCH 7 9 ATOM 9 C LIG 1 3.743 -2.008 0.865 0.00 0.00 +0.100 C BRANCH 9 10 ATOM 10 C LIG 1 4.066 -2.448 -0.563 0.00 0.00 +0.044 C BRANCH 10 11 ATOM 11 C LIG 1 5.441 -2.007 -1.012 0.00 0.00 -0.047 A ATOM 12 C LIG 1 5.620 -0.768 -1.644 0.00 0.00 +0.004 A ATOM 13 C LIG 1 6.893 -0.352 -2.039 0.00 0.00 +0.012 A ATOM 14 C LIG 1 7.995 -1.181 -1.821 0.00 0.00 +0.019 A ATOM 15 C LIG 1 7.831 -2.407 -1.172 0.00 0.00 +0.012 A ATOM 16 C LIG 1 6.558 -2.821 -0.775 0.00 0.00 +0.004 A BRANCH 14 17 ATOM 17 C LIG 1 9.349 -0.764 -2.211 0.00 0.00 +0.165 A ATOM 18 N LIG 1 9.629 -0.217 -3.424 0.00 0.00 -0.278 N ATOM 19 C LIG 1 8.809 -0.097 -4.608 0.00 0.00 +0.155 C ATOM 20 C LIG 1 10.987 -0.002 -3.429 0.00 0.00 +0.347 A ATOM 21 O LIG 1 11.670 0.391 -4.361 0.00 0.00 -0.245 OA ATOM 22 N LIG 1 11.431 -0.367 -2.153 0.00 0.00 -0.201 N ATOM 23 N LIG 1 10.386 -0.901 -1.433 0.00 0.00 -0.148 NA BRANCH 22 24 ATOM 24 C LIG 1 12.823 -0.535 -1.780 0.00 0.00 +0.198 C ATOM 25 C LIG 1 13.030 -1.127 -0.383 0.00 0.00 +0.244 C ATOM 26 O LIG 1 13.676 -2.170 -0.222 0.00 0.00 -0.273 OA ATOM 27 N LIG 1 12.617 -0.436 0.731 0.00 0.00 -0.255 N ATOM 28 H LIG 1 12.952 -0.941 1.542 0.00 0.00 +0.158 HD ATOM 29 C LIG 1 12.803 0.910 0.926 0.00 0.00 +0.219 C ATOM 30 O LIG 1 13.424 1.319 1.904 0.00 0.00 -0.275 OA ATOM 31 C LIG 1 12.221 1.847 -0.099 0.00 0.00 +0.096 C ATOM 32 C LIG 1 13.070 2.011 -1.345 0.00 0.00 +0.012 C ATOM 33 C LIG 1 13.670 0.734 -1.931 0.00 0.00 +0.037 C ENDBRANCH 22 24 ENDBRANCH 14 17 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 34 ATOM 34 C LIG 1 -1.376 2.383 3.217 0.00 0.00 +0.000 C BRANCH 34 35 ATOM 35 C LIG 1 -1.786 0.962 3.622 0.00 0.00 +0.002 C BRANCH 35 36 ATOM 36 C LIG 1 -2.978 0.424 2.823 0.00 0.00 +0.019 C BRANCH 36 37 ATOM 37 C LIG 1 -4.291 1.134 3.156 0.00 0.00 +0.104 C BRANCH 37 39 ATOM 38 C LIG 1 -6.317 -0.282 2.964 0.00 0.00 +0.215 C ATOM 39 N LIG 1 -5.391 0.570 2.396 0.00 0.00 -0.315 N ATOM 40 H LIG 1 -5.620 1.040 1.528 0.00 0.00 +0.149 HD ATOM 41 O LIG 1 -6.247 -0.694 4.120 0.00 0.00 -0.276 OA BRANCH 38 42 ATOM 42 C LIG 1 -7.445 -0.700 2.042 0.00 0.00 +0.130 C BRANCH 42 50 ATOM 43 C LIG 1 -7.884 -2.166 -3.957 0.00 0.00 +0.052 C ATOM 44 C LIG 1 -8.255 -1.361 -2.751 0.00 0.00 -0.008 A ATOM 45 C LIG 1 -9.076 -1.720 -1.690 0.00 0.00 -0.029 A ATOM 46 C LIG 1 -9.725 -3.068 -1.565 0.00 0.00 +0.045 C ATOM 47 C LIG 1 -9.221 -0.628 -0.734 0.00 0.00 +0.035 A ATOM 48 C LIG 1 -10.139 -0.600 0.410 0.00 0.00 +0.076 C ATOM 49 N LIG 1 -9.822 -0.174 1.578 0.00 0.00 -0.271 NA ATOM 50 C LIG 1 -8.520 0.381 1.951 0.00 0.00 +0.183 C ATOM 51 C LIG 1 -8.141 1.551 1.102 0.00 0.00 +0.163 A ATOM 52 N LIG 1 -8.073 1.530 -0.282 0.00 0.00 -0.275 N ATOM 53 C LIG 1 -7.572 2.786 -0.608 0.00 0.00 +0.135 A ATOM 54 C LIG 1 -7.403 3.347 -1.968 0.00 0.00 +0.088 C ATOM 55 N LIG 1 -7.318 3.462 0.495 0.00 0.00 -0.134 NA ATOM 56 N LIG 1 -7.685 2.699 1.558 0.00 0.00 -0.132 NA ATOM 57 C LIG 1 -8.376 0.414 -1.069 0.00 0.00 +0.097 A ATOM 58 S LIG 1 -7.600 0.199 -2.552 0.00 0.00 -0.075 S BRANCH 48 59 ATOM 59 C LIG 1 -11.548 -1.050 0.194 0.00 0.00 +0.001 A ATOM 60 C LIG 1 -12.202 -1.768 1.208 0.00 0.00 +0.011 A ATOM 61 C LIG 1 -13.527 -2.176 1.033 0.00 0.00 +0.020 A ATOM 62 C LIG 1 -14.203 -1.850 -0.142 0.00 0.00 +0.041 A ATOM 63 CL LIG 1 -15.837 -2.341 -0.355 0.00 0.00 -0.084 Cl ATOM 64 C LIG 1 -13.566 -1.116 -1.145 0.00 0.00 +0.020 A ATOM 65 C LIG 1 -12.239 -0.714 -0.979 0.00 0.00 +0.011 A ENDBRANCH 48 59 ENDBRANCH 42 50 ENDBRANCH 38 42 ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 1 34 TORSDOF 17