REMARK Name = BDB057001 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.271 -2.382 -0.184 0.00 0.00 +0.164 C ATOM 2 N LIG 1 -1.170 -2.243 0.121 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -1.712 -1.024 0.481 0.00 0.00 +0.239 C ATOM 4 O LIG 1 -1.021 0.003 0.499 0.00 0.00 -0.273 OA ATOM 5 C LIG 1 -1.735 -3.542 0.486 0.00 0.00 +0.140 C ATOM 6 C LIG 1 -0.523 -4.419 0.802 0.00 0.00 +0.134 C ATOM 7 C LIG 1 0.531 -3.896 -0.153 0.00 0.00 +0.065 C ENDROOT BRANCH 1 10 ATOM 8 N LIG 1 0.363 -0.479 -1.749 0.00 0.00 -0.310 N ATOM 9 H LIG 1 0.006 0.032 -0.942 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 0.710 -1.795 -1.549 0.00 0.00 +0.234 C ATOM 11 O LIG 1 1.396 -2.423 -2.354 0.00 0.00 -0.274 OA BRANCH 8 12 ATOM 12 C LIG 1 0.845 0.289 -2.870 0.00 0.00 +0.139 C BRANCH 12 16 ATOM 13 C LIG 1 4.459 2.414 -1.793 0.00 0.00 -0.010 A ATOM 14 C LIG 1 3.203 2.997 -1.585 0.00 0.00 +0.009 A ATOM 15 C LIG 1 2.034 2.315 -1.937 0.00 0.00 +0.006 A ATOM 16 C LIG 1 2.101 1.039 -2.511 0.00 0.00 -0.030 A ATOM 17 C LIG 1 3.357 0.450 -2.707 0.00 0.00 +0.006 A ATOM 18 C LIG 1 4.524 1.132 -2.355 0.00 0.00 +0.009 A BRANCH 13 21 ATOM 19 C LIG 1 6.764 1.500 0.279 0.00 0.00 +0.067 C ATOM 20 C LIG 1 6.700 2.740 -0.540 0.00 0.00 +0.053 A ATOM 21 C LIG 1 5.686 3.113 -1.414 0.00 0.00 +0.042 A ATOM 22 S LIG 1 6.063 4.640 -2.111 0.00 0.00 -0.075 S ATOM 23 C LIG 1 7.519 4.677 -1.214 0.00 0.00 +0.156 A ATOM 24 N LIG 1 7.749 3.644 -0.436 0.00 0.00 -0.252 NA ENDBRANCH 13 21 ENDBRANCH 12 16 ENDBRANCH 8 12 ENDBRANCH 1 10 BRANCH 6 25 ATOM 25 O LIG 1 -0.080 -4.206 2.142 0.00 0.00 -0.390 OA ATOM 26 H LIG 1 -0.719 -4.631 2.740 0.00 0.00 +0.210 HD ENDBRANCH 6 25 BRANCH 3 27 ATOM 27 C LIG 1 -3.224 -0.934 0.777 0.00 0.00 +0.188 C BRANCH 27 28 ATOM 28 N LIG 1 -3.371 0.147 1.764 0.00 0.00 -0.299 N ATOM 29 H LIG 1 -2.575 0.767 1.911 0.00 0.00 +0.150 HD ATOM 30 C LIG 1 -4.532 0.405 2.443 0.00 0.00 +0.251 C ATOM 31 O LIG 1 -5.566 -0.233 2.268 0.00 0.00 -0.272 OA BRANCH 30 32 ATOM 32 C LIG 1 -4.452 1.552 3.399 0.00 0.00 +0.187 C ATOM 33 C LIG 1 -5.287 1.560 4.654 0.00 0.00 +0.053 C ATOM 34 C LIG 1 -5.606 2.511 3.536 0.00 0.00 +0.053 C ATOM 35 F LIG 1 -3.192 2.140 3.534 0.00 0.00 -0.232 F ENDBRANCH 30 32 ENDBRANCH 27 28 BRANCH 27 36 ATOM 36 C LIG 1 -4.072 -0.654 -0.489 0.00 0.00 +0.141 C ATOM 37 C LIG 1 -3.587 -1.316 -1.772 0.00 0.00 +0.040 C BRANCH 36 38 ATOM 38 O LIG 1 -5.414 -1.130 -0.290 0.00 0.00 -0.390 OA ATOM 39 H LIG 1 -5.721 -0.799 0.583 0.00 0.00 +0.210 HD ENDBRANCH 36 38 ENDBRANCH 27 36 ENDBRANCH 3 27 TORSDOF 10