REMARK Name = BDB033231 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.692 0.901 2.227 0.00 0.00 -0.300 NA ATOM 2 C LIG 1 1.641 -0.012 1.067 0.00 0.00 +0.085 C ATOM 3 C LIG 1 0.678 -1.178 1.290 0.00 0.00 +0.025 C ATOM 4 C LIG 1 -0.755 -0.648 1.469 0.00 0.00 +0.004 C ATOM 5 C LIG 1 -1.692 -1.674 2.148 0.00 0.00 +0.115 C ATOM 6 N LIG 1 -2.140 -2.042 0.832 0.00 0.00 -0.311 N ATOM 7 C LIG 1 -1.702 -0.808 0.255 0.00 0.00 +0.115 C ATOM 8 C LIG 1 -0.794 0.771 2.051 0.00 0.00 +0.025 C ATOM 9 C LIG 1 0.415 0.986 2.954 0.00 0.00 +0.085 C ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -3.333 -2.754 0.590 0.00 0.00 +0.167 A ATOM 11 C LIG 1 -4.041 -2.661 -0.610 0.00 0.00 +0.186 A ATOM 12 C LIG 1 -5.182 -3.445 -0.690 0.00 0.00 +0.162 A ATOM 13 N LIG 1 -5.636 -4.240 0.299 0.00 0.00 -0.240 NA ATOM 14 C LIG 1 -4.881 -4.261 1.402 0.00 0.00 +0.223 A ATOM 15 N LIG 1 -3.758 -3.559 1.596 0.00 0.00 -0.217 NA BRANCH 11 16 ATOM 16 O LIG 1 -3.573 -1.863 -1.628 0.00 0.00 -0.450 OA BRANCH 16 17 ATOM 17 C LIG 1 -4.483 -1.405 -2.552 0.00 0.00 +0.141 A ATOM 18 C LIG 1 -5.154 -0.186 -2.380 0.00 0.00 +0.082 A ATOM 19 C LIG 1 -6.042 0.279 -3.354 0.00 0.00 +0.055 A ATOM 20 C LIG 1 -6.249 -0.488 -4.494 0.00 0.00 +0.124 A ATOM 21 F LIG 1 -7.098 -0.051 -5.434 0.00 0.00 -0.205 F ATOM 22 C LIG 1 -5.568 -1.687 -4.693 0.00 0.00 +0.042 A ATOM 23 C LIG 1 -4.670 -2.142 -3.726 0.00 0.00 +0.050 A BRANCH 18 24 ATOM 24 C LIG 1 -4.843 0.697 -1.247 0.00 0.00 +0.251 C ATOM 25 N LIG 1 -5.664 0.706 -0.115 0.00 0.00 -0.290 N ATOM 26 O LIG 1 -3.867 1.432 -1.380 0.00 0.00 -0.270 OA BRANCH 25 27 ATOM 27 C LIG 1 -6.934 -0.047 0.007 0.00 0.00 +0.070 C ATOM 28 C LIG 1 -8.149 0.858 -0.193 0.00 0.00 +0.028 C ATOM 29 C LIG 1 -7.042 -0.822 1.323 0.00 0.00 +0.028 C ENDBRANCH 25 27 BRANCH 25 30 ATOM 30 C LIG 1 -5.289 1.679 0.932 0.00 0.00 +0.180 C BRANCH 30 31 ATOM 31 C LIG 1 -5.472 3.151 0.550 0.00 0.00 +0.358 C ATOM 32 F LIG 1 -4.904 3.932 1.510 0.00 0.00 -0.208 F ATOM 33 F LIG 1 -6.796 3.465 0.549 0.00 0.00 -0.208 F ENDBRANCH 30 31 ENDBRANCH 25 30 ENDBRANCH 18 24 ENDBRANCH 16 17 ENDBRANCH 11 16 ENDBRANCH 6 10 BRANCH 1 34 ATOM 34 C LIG 1 2.205 2.238 1.856 0.00 0.00 +0.116 C BRANCH 34 38 ATOM 35 C LIG 1 6.123 2.514 0.051 0.00 0.00 +0.102 C ATOM 36 C LIG 1 5.080 1.473 -0.405 0.00 0.00 +0.180 C ATOM 37 O LIG 1 3.740 1.785 -0.003 0.00 0.00 -0.374 OA ATOM 38 C LIG 1 3.670 2.226 1.357 0.00 0.00 +0.132 C ATOM 39 C LIG 1 4.288 3.629 1.432 0.00 0.00 +0.034 C ATOM 40 C LIG 1 5.442 3.826 0.441 0.00 0.00 +0.025 C BRANCH 35 41 ATOM 41 N LIG 1 6.894 2.028 1.220 0.00 0.00 -0.185 NA ATOM 42 H LIG 1 6.379 1.609 1.993 0.00 0.00 +0.148 HD BRANCH 41 43 ATOM 43 S LIG 1 8.395 1.312 0.978 0.00 0.00 +0.062 S ATOM 44 O LIG 1 9.186 2.164 0.121 0.00 0.00 -0.153 OA ATOM 45 O LIG 1 8.852 0.858 2.271 0.00 0.00 -0.153 OA BRANCH 43 49 ATOM 46 N LIG 1 7.938 -1.623 -1.493 0.00 0.00 -0.270 N ATOM 47 N LIG 1 7.661 -2.293 -0.355 0.00 0.00 -0.178 NA ATOM 48 C LIG 1 7.827 -1.377 0.605 0.00 0.00 +0.163 A ATOM 49 C LIG 1 8.164 -0.123 0.078 0.00 0.00 +0.142 A ATOM 50 C LIG 1 8.228 -0.306 -1.287 0.00 0.00 +0.136 A BRANCH 46 52 ATOM 51 C LIG 1 9.131 -3.133 -3.036 0.00 0.00 +0.029 C ATOM 52 C LIG 1 7.881 -2.313 -2.769 0.00 0.00 +0.140 C ENDBRANCH 46 52 ENDBRANCH 43 49 ENDBRANCH 41 43 ENDBRANCH 35 41 ENDBRANCH 34 38 ENDBRANCH 1 34 TORSDOF 13