REMARK Name = BDB022665 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.125 0.888 0.187 0.00 0.00 -0.309 N ATOM 2 H LIG 1 -0.689 -0.026 0.244 0.00 0.00 +0.149 HD ENDROOT BRANCH 1 6 ATOM 3 C LIG 1 -5.231 3.064 0.140 0.00 0.00 +0.019 A ATOM 4 C LIG 1 -4.693 1.802 -0.021 0.00 0.00 +0.166 A ATOM 5 N LIG 1 -3.341 1.940 0.136 0.00 0.00 -0.183 N ATOM 6 C LIG 1 -2.494 0.822 0.036 0.00 0.00 +0.221 A ATOM 7 N LIG 1 -3.038 -0.339 -0.213 0.00 0.00 -0.181 NA ATOM 8 C LIG 1 -4.405 -0.428 -0.375 0.00 0.00 +0.220 A ATOM 9 N LIG 1 -2.950 3.210 0.399 0.00 0.00 -0.170 NA ATOM 10 N LIG 1 -5.225 0.583 -0.281 0.00 0.00 -0.195 NA ATOM 11 C LIG 1 -4.104 3.884 0.394 0.00 0.00 +0.141 A BRANCH 3 13 ATOM 12 C LIG 1 -7.262 3.252 -1.324 0.00 0.00 +0.012 C ATOM 13 C LIG 1 -6.667 3.489 0.065 0.00 0.00 +0.018 C ATOM 14 C LIG 1 -7.521 2.814 1.140 0.00 0.00 +0.012 C ENDBRANCH 3 13 BRANCH 8 15 ATOM 15 N LIG 1 -4.854 -1.691 -0.639 0.00 0.00 -0.310 N ATOM 16 H LIG 1 -4.140 -2.379 -0.435 0.00 0.00 +0.149 HD BRANCH 15 17 ATOM 17 C LIG 1 -6.234 -2.106 -0.426 0.00 0.00 +0.077 C ATOM 18 C LIG 1 -7.149 -1.528 -1.514 0.00 0.00 +0.050 C ATOM 19 C LIG 1 -8.294 -2.470 -1.859 0.00 0.00 +0.161 C ATOM 20 O LIG 1 -8.720 -3.167 -0.693 0.00 0.00 -0.380 OA ATOM 21 C LIG 1 -7.748 -4.101 -0.225 0.00 0.00 +0.161 C ATOM 22 C LIG 1 -6.310 -3.631 -0.426 0.00 0.00 +0.050 C ENDBRANCH 15 17 ENDBRANCH 8 15 ENDBRANCH 1 6 BRANCH 1 23 ATOM 23 C LIG 1 -0.396 1.954 0.835 0.00 0.00 +0.139 C BRANCH 23 24 ATOM 24 C LIG 1 1.042 1.526 1.018 0.00 0.00 -0.030 A ATOM 25 C LIG 1 1.469 0.948 2.220 0.00 0.00 +0.007 A ATOM 26 C LIG 1 2.794 0.524 2.378 0.00 0.00 +0.023 A ATOM 27 C LIG 1 3.713 0.666 1.338 0.00 0.00 +0.034 A ATOM 28 C LIG 1 3.285 1.233 0.132 0.00 0.00 +0.023 A ATOM 29 C LIG 1 1.962 1.656 -0.030 0.00 0.00 +0.007 A BRANCH 27 30 ATOM 30 N LIG 1 5.060 0.259 1.417 0.00 0.00 -0.282 N ATOM 31 H LIG 1 5.622 0.423 0.592 0.00 0.00 +0.155 HD ATOM 32 C LIG 1 5.711 -0.276 2.505 0.00 0.00 +0.241 C ATOM 33 O LIG 1 5.277 -0.444 3.637 0.00 0.00 -0.271 OA BRANCH 32 34 ATOM 34 C LIG 1 7.134 -0.610 2.233 0.00 0.00 +0.064 C ATOM 35 C LIG 1 7.545 -1.223 1.110 0.00 0.00 -0.007 C BRANCH 35 36 ATOM 36 C LIG 1 8.974 -1.588 0.838 0.00 0.00 +0.112 C BRANCH 36 37 ATOM 37 N LIG 1 9.469 -0.912 -0.361 0.00 0.00 -0.299 NA ATOM 38 C LIG 1 8.957 -1.481 -1.611 0.00 0.00 +0.085 C ATOM 39 C LIG 1 9.900 -0.917 -2.665 0.00 0.00 +0.017 C ATOM 40 C LIG 1 11.188 -0.595 -1.915 0.00 0.00 +0.017 C ATOM 41 C LIG 1 10.926 -1.022 -0.480 0.00 0.00 +0.085 C ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 32 34 ENDBRANCH 27 30 ENDBRANCH 23 24 ENDBRANCH 1 23 TORSDOF 10