REMARK Name = BDB033211 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.342 -1.708 -0.338 0.00 0.00 -0.311 N ATOM 2 C LIG 1 -0.422 -1.253 0.680 0.00 0.00 +0.115 C ATOM 3 C LIG 1 -0.231 0.037 -0.154 0.00 0.00 +0.004 C ATOM 4 C LIG 1 -0.244 1.323 0.681 0.00 0.00 +0.025 C ATOM 5 C LIG 1 0.760 2.340 0.142 0.00 0.00 +0.085 C ATOM 6 N LIG 1 2.111 1.771 0.167 0.00 0.00 -0.300 NA ATOM 7 C LIG 1 2.217 0.487 -0.549 0.00 0.00 +0.085 C ATOM 8 C LIG 1 0.910 -0.003 -1.175 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -1.597 -0.350 -0.760 0.00 0.00 +0.115 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -3.380 -2.414 0.879 0.00 0.00 +0.186 A ATOM 11 C LIG 1 -2.392 -2.621 -0.088 0.00 0.00 +0.167 A ATOM 12 N LIG 1 -2.396 -3.719 -0.879 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -3.382 -4.606 -0.700 0.00 0.00 +0.223 A ATOM 14 N LIG 1 -4.374 -4.508 0.192 0.00 0.00 -0.240 NA ATOM 15 C LIG 1 -4.342 -3.406 0.968 0.00 0.00 +0.162 A BRANCH 10 16 ATOM 16 O LIG 1 -3.332 -1.280 1.654 0.00 0.00 -0.450 OA BRANCH 16 18 ATOM 17 C LIG 1 -5.367 -0.060 2.079 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -4.395 -0.989 2.470 0.00 0.00 +0.141 A ATOM 19 C LIG 1 -4.452 -1.567 3.743 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -5.506 -1.246 4.599 0.00 0.00 +0.042 A ATOM 21 C LIG 1 -6.474 -0.330 4.192 0.00 0.00 +0.124 A ATOM 22 F LIG 1 -7.476 -0.020 5.024 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -6.411 0.278 2.944 0.00 0.00 +0.055 A BRANCH 17 25 ATOM 24 N LIG 1 -6.131 0.311 -0.254 0.00 0.00 -0.292 N ATOM 25 C LIG 1 -5.262 0.650 0.793 0.00 0.00 +0.251 C ATOM 26 O LIG 1 -4.418 1.542 0.739 0.00 0.00 -0.270 OA BRANCH 24 28 ATOM 27 C LIG 1 -6.501 2.595 -1.214 0.00 0.00 +0.028 C ATOM 28 C LIG 1 -6.115 1.138 -1.484 0.00 0.00 +0.070 C ATOM 29 C LIG 1 -4.789 1.041 -2.241 0.00 0.00 +0.028 C ENDBRANCH 24 28 BRANCH 24 30 ATOM 30 C LIG 1 -7.062 -0.844 -0.205 0.00 0.00 +0.070 C ATOM 31 C LIG 1 -6.832 -1.830 -1.355 0.00 0.00 +0.028 C ATOM 32 C LIG 1 -8.520 -0.384 -0.151 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 3.125 2.756 -0.258 0.00 0.00 +0.116 C BRANCH 33 34 ATOM 34 C LIG 1 4.562 2.431 0.236 0.00 0.00 +0.132 C ATOM 35 O LIG 1 5.080 1.286 -0.465 0.00 0.00 -0.374 OA ATOM 36 C LIG 1 6.455 1.349 -0.853 0.00 0.00 +0.180 C ATOM 37 C LIG 1 7.337 1.932 0.255 0.00 0.00 +0.102 C ATOM 38 C LIG 1 6.890 3.365 0.575 0.00 0.00 +0.025 C ATOM 39 C LIG 1 5.468 3.659 0.090 0.00 0.00 +0.034 C BRANCH 37 40 ATOM 40 N LIG 1 7.187 1.118 1.487 0.00 0.00 -0.185 NA ATOM 41 H LIG 1 6.254 0.719 1.618 0.00 0.00 +0.148 HD BRANCH 40 42 ATOM 42 S LIG 1 8.401 0.036 1.897 0.00 0.00 +0.062 S ATOM 43 O LIG 1 7.972 -0.654 3.091 0.00 0.00 -0.153 OA ATOM 44 O LIG 1 9.676 0.711 1.800 0.00 0.00 -0.153 OA BRANCH 42 45 ATOM 45 C LIG 1 8.463 -1.188 0.704 0.00 0.00 +0.142 A ATOM 46 C LIG 1 9.314 -1.305 -0.374 0.00 0.00 +0.136 A ATOM 47 N LIG 1 8.937 -2.449 -1.011 0.00 0.00 -0.273 N ATOM 48 C LIG 1 9.535 -3.026 -2.192 0.00 0.00 +0.172 C ATOM 49 N LIG 1 7.885 -3.064 -0.435 0.00 0.00 -0.178 NA ATOM 50 C LIG 1 7.611 -2.298 0.626 0.00 0.00 +0.162 A ENDBRANCH 42 45 ENDBRANCH 40 42 ENDBRANCH 37 40 ENDBRANCH 33 34 ENDBRANCH 6 33 TORSDOF 11