REMARK Name = BDB033187 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.899 -1.000 -1.685 0.00 0.00 -0.311 N ATOM 2 C LIG 1 -2.361 0.011 -0.818 0.00 0.00 +0.115 C ATOM 3 C LIG 1 -0.986 -0.685 -0.936 0.00 0.00 +0.004 C ATOM 4 C LIG 1 0.164 0.288 -1.228 0.00 0.00 +0.025 C ATOM 5 C LIG 1 1.502 -0.395 -0.944 0.00 0.00 +0.085 C ATOM 6 N LIG 1 1.651 -0.765 0.475 0.00 0.00 -0.300 NA ATOM 7 C LIG 1 0.370 -1.045 1.142 0.00 0.00 +0.085 C ATOM 8 C LIG 1 -0.659 -1.668 0.204 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -1.602 -1.387 -2.168 0.00 0.00 +0.115 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -5.122 -1.454 -0.761 0.00 0.00 +0.186 A ATOM 11 C LIG 1 -3.958 -1.889 -1.390 0.00 0.00 +0.167 A ATOM 12 N LIG 1 -3.816 -3.182 -1.762 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -4.833 -4.018 -1.509 0.00 0.00 +0.223 A ATOM 14 N LIG 1 -5.991 -3.696 -0.921 0.00 0.00 -0.240 NA ATOM 15 C LIG 1 -6.112 -2.401 -0.572 0.00 0.00 +0.162 A BRANCH 10 16 ATOM 16 O LIG 1 -5.317 -0.137 -0.440 0.00 0.00 -0.450 OA BRANCH 16 18 ATOM 17 C LIG 1 -6.425 1.336 1.065 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -5.661 0.179 0.857 0.00 0.00 +0.141 A ATOM 19 C LIG 1 -5.227 -0.560 1.968 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -5.585 -0.157 3.257 0.00 0.00 +0.042 A ATOM 21 C LIG 1 -6.353 0.990 3.437 0.00 0.00 +0.124 A ATOM 22 F LIG 1 -6.686 1.372 4.678 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -6.771 1.750 2.355 0.00 0.00 +0.055 A BRANCH 17 25 ATOM 24 N LIG 1 -8.131 2.113 -0.556 0.00 0.00 -0.295 N ATOM 25 C LIG 1 -6.822 2.193 -0.062 0.00 0.00 +0.250 C ATOM 26 O LIG 1 -5.973 2.980 -0.482 0.00 0.00 -0.270 OA BRANCH 24 27 ATOM 27 C LIG 1 -9.112 1.079 -0.157 0.00 0.00 +0.070 C ATOM 28 C LIG 1 -9.261 0.014 -1.246 0.00 0.00 +0.028 C ATOM 29 C LIG 1 -10.470 1.671 0.225 0.00 0.00 +0.028 C ENDBRANCH 24 27 BRANCH 24 31 ATOM 30 C LIG 1 -8.793 4.433 -1.144 0.00 0.00 +0.024 C ATOM 31 C LIG 1 -8.474 3.032 -1.649 0.00 0.00 +0.105 C ENDBRANCH 24 31 ENDBRANCH 17 25 ENDBRANCH 16 18 ENDBRANCH 10 16 ENDBRANCH 1 11 BRANCH 6 32 ATOM 32 C LIG 1 2.623 -1.866 0.667 0.00 0.00 +0.116 C BRANCH 32 33 ATOM 33 C LIG 1 4.079 -1.554 0.229 0.00 0.00 +0.132 C ATOM 34 O LIG 1 4.591 -0.477 1.022 0.00 0.00 -0.374 OA ATOM 35 C LIG 1 5.893 -0.061 0.606 0.00 0.00 +0.180 C ATOM 36 C LIG 1 6.920 -1.208 0.646 0.00 0.00 +0.102 C ATOM 37 C LIG 1 6.276 -2.508 1.129 0.00 0.00 +0.025 C ATOM 38 C LIG 1 4.967 -2.802 0.399 0.00 0.00 +0.034 C BRANCH 36 39 ATOM 39 N LIG 1 7.489 -1.412 -0.702 0.00 0.00 -0.185 NA ATOM 40 H LIG 1 6.892 -1.710 -1.471 0.00 0.00 +0.148 HD BRANCH 39 41 ATOM 41 S LIG 1 9.106 -1.813 -0.882 0.00 0.00 +0.059 S ATOM 42 O LIG 1 9.270 -2.209 -2.263 0.00 0.00 -0.153 OA ATOM 43 O LIG 1 9.485 -2.677 0.214 0.00 0.00 -0.153 OA BRANCH 41 44 ATOM 44 C LIG 1 9.900 -0.241 -0.678 0.00 0.00 +0.105 A ATOM 45 C LIG 1 10.667 0.015 0.461 0.00 0.00 +0.032 A ATOM 46 C LIG 1 11.291 1.258 0.610 0.00 0.00 +0.047 A ATOM 47 C LIG 1 11.154 2.237 -0.377 0.00 0.00 +0.120 A ATOM 48 C LIG 1 10.395 1.962 -1.519 0.00 0.00 +0.047 A ATOM 49 C LIG 1 9.767 0.725 -1.676 0.00 0.00 +0.032 A BRANCH 47 50 ATOM 50 O LIG 1 11.707 3.489 -0.349 0.00 0.00 -0.495 OA ATOM 51 C LIG 1 12.493 3.819 0.791 0.00 0.00 +0.277 C ENDBRANCH 47 50 ENDBRANCH 41 44 ENDBRANCH 39 41 ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 6 32 TORSDOF 12