REMARK Name = BDB033328 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.098 -0.434 -1.096 0.00 0.00 -0.311 N ATOM 2 C LIG 1 -2.350 -1.374 -0.282 0.00 0.00 +0.115 C ATOM 3 C LIG 1 -1.047 -0.818 -0.886 0.00 0.00 +0.004 C ATOM 4 C LIG 1 -0.322 0.284 -0.091 0.00 0.00 +0.025 C ATOM 5 C LIG 1 1.030 -0.218 0.426 0.00 0.00 +0.085 C ATOM 6 N LIG 1 1.932 -0.702 -0.633 0.00 0.00 -0.300 NA ATOM 7 C LIG 1 1.218 -1.288 -1.785 0.00 0.00 +0.085 C ATOM 8 C LIG 1 -0.097 -1.926 -1.362 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -1.968 -0.266 -1.990 0.00 0.00 +0.115 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -5.416 0.033 -1.717 0.00 0.00 +0.186 A ATOM 11 C LIG 1 -4.335 -0.843 -1.677 0.00 0.00 +0.167 A ATOM 12 N LIG 1 -4.387 -2.057 -2.276 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -5.519 -2.371 -2.924 0.00 0.00 +0.223 A ATOM 14 N LIG 1 -6.589 -1.582 -3.073 0.00 0.00 -0.240 NA ATOM 15 C LIG 1 -6.506 -0.390 -2.453 0.00 0.00 +0.162 A BRANCH 10 16 ATOM 16 O LIG 1 -5.473 1.300 -1.204 0.00 0.00 -0.450 OA BRANCH 16 18 ATOM 17 C LIG 1 -5.617 0.863 1.216 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -5.055 1.486 0.094 0.00 0.00 +0.141 A ATOM 19 C LIG 1 -4.065 2.460 0.274 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -3.597 2.760 1.554 0.00 0.00 +0.042 A ATOM 21 C LIG 1 -4.135 2.101 2.651 0.00 0.00 +0.124 A ATOM 22 F LIG 1 -3.683 2.386 3.881 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -5.142 1.156 2.498 0.00 0.00 +0.055 A BRANCH 17 25 ATOM 24 N LIG 1 -8.028 0.302 1.016 0.00 0.00 -0.292 N ATOM 25 C LIG 1 -6.697 -0.129 1.121 0.00 0.00 +0.251 C ATOM 26 O LIG 1 -6.351 -1.302 1.192 0.00 0.00 -0.270 OA BRANCH 24 28 ATOM 27 C LIG 1 -9.220 2.039 2.356 0.00 0.00 +0.028 C ATOM 28 C LIG 1 -8.431 1.730 1.076 0.00 0.00 +0.070 C ATOM 29 C LIG 1 -9.195 2.166 -0.177 0.00 0.00 +0.028 C ENDBRANCH 24 28 BRANCH 24 30 ATOM 30 C LIG 1 -9.103 -0.725 0.978 0.00 0.00 +0.070 C ATOM 31 C LIG 1 -9.043 -1.601 -0.278 0.00 0.00 +0.028 C ATOM 32 C LIG 1 -9.163 -1.577 2.252 0.00 0.00 +0.028 C ENDBRANCH 24 30 ENDBRANCH 17 25 ENDBRANCH 16 18 ENDBRANCH 10 16 ENDBRANCH 1 11 BRANCH 6 33 ATOM 33 C LIG 1 2.902 0.306 -1.103 0.00 0.00 +0.116 C BRANCH 33 34 ATOM 34 C LIG 1 4.054 0.651 -0.119 0.00 0.00 +0.132 C ATOM 35 O LIG 1 4.837 -0.536 0.104 0.00 0.00 -0.374 OA ATOM 36 C LIG 1 6.159 -0.268 0.561 0.00 0.00 +0.180 C ATOM 37 C LIG 1 7.000 0.389 -0.551 0.00 0.00 +0.103 C ATOM 38 C LIG 1 6.117 1.261 -1.458 0.00 0.00 +0.025 C ATOM 39 C LIG 1 4.912 1.799 -0.692 0.00 0.00 +0.034 C BRANCH 37 40 ATOM 40 N LIG 1 8.072 1.199 0.079 0.00 0.00 -0.174 NA ATOM 41 H LIG 1 7.750 2.074 0.491 0.00 0.00 +0.149 HD BRANCH 40 42 ATOM 42 S LIG 1 9.465 1.520 -0.792 0.00 0.00 +0.098 S ATOM 43 O LIG 1 9.940 2.777 -0.270 0.00 0.00 -0.141 OA ATOM 44 O LIG 1 9.193 1.337 -2.196 0.00 0.00 -0.141 OA BRANCH 42 45 ATOM 45 N LIG 1 10.467 0.300 -0.261 0.00 0.00 -0.164 NA ATOM 46 C LIG 1 10.874 0.222 1.167 0.00 0.00 +0.078 C ATOM 47 C LIG 1 12.069 1.120 1.447 0.00 0.00 +0.026 C ATOM 48 C LIG 1 11.234 -1.256 1.361 0.00 0.00 +0.022 C ATOM 49 C LIG 1 10.294 -1.963 0.401 0.00 0.00 +0.019 C ATOM 50 C LIG 1 10.326 -1.058 -0.817 0.00 0.00 +0.111 C ENDBRANCH 42 45 ENDBRANCH 40 42 ENDBRANCH 37 40 ENDBRANCH 33 34 ENDBRANCH 6 33 TORSDOF 11