REMARK Name = BDB003313 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.880 -2.359 -1.149 0.00 0.00 +0.128 A ATOM 2 N LIG 1 0.149 -1.819 -0.452 0.00 0.00 -0.226 NA ATOM 3 C LIG 1 -0.144 -0.903 0.500 0.00 0.00 +0.134 A ATOM 4 C LIG 1 -1.479 -0.469 0.747 0.00 0.00 +0.023 A ATOM 5 C LIG 1 -2.520 -1.065 0.010 0.00 0.00 -0.011 A ATOM 6 C LIG 1 -3.862 -0.680 0.233 0.00 0.00 +0.032 A ATOM 7 C LIG 1 -4.227 0.302 1.173 0.00 0.00 +0.037 A ATOM 8 C LIG 1 -3.177 0.916 1.862 0.00 0.00 +0.024 A ATOM 9 C LIG 1 -1.839 0.544 1.657 0.00 0.00 +0.014 A ATOM 10 C LIG 1 -2.209 -2.032 -0.948 0.00 0.00 +0.041 A ENDROOT BRANCH 3 11 ATOM 11 N LIG 1 0.942 -0.383 1.253 0.00 0.00 -0.284 N ATOM 12 C LIG 1 2.213 -0.088 0.700 0.00 0.00 +0.039 A ATOM 13 C LIG 1 3.410 -0.343 1.389 0.00 0.00 -0.025 A ATOM 14 C LIG 1 4.643 0.008 0.815 0.00 0.00 +0.014 A ATOM 15 C LIG 1 4.719 0.591 -0.460 0.00 0.00 -0.006 A ATOM 16 C LIG 1 3.535 0.844 -1.170 0.00 0.00 +0.027 A ATOM 17 C LIG 1 3.399 -0.996 2.744 0.00 0.00 +0.038 C ATOM 18 C LIG 1 2.102 -1.760 2.959 0.00 0.00 +0.024 C ATOM 19 C LIG 1 2.303 0.498 -0.576 0.00 0.00 +0.033 A ATOM 20 C LIG 1 0.928 -0.841 2.655 0.00 0.00 +0.113 C BRANCH 15 21 ATOM 21 C LIG 1 6.030 0.896 -0.995 0.00 0.00 +0.020 A ATOM 22 C LIG 1 6.926 1.764 -0.406 0.00 0.00 +0.116 A ATOM 23 N LIG 1 8.030 1.768 -1.208 0.00 0.00 -0.274 N ATOM 24 C LIG 1 9.233 2.542 -1.025 0.00 0.00 +0.172 C ATOM 25 N LIG 1 7.933 0.937 -2.262 0.00 0.00 -0.179 NA ATOM 26 C LIG 1 6.707 0.419 -2.139 0.00 0.00 +0.142 A ENDBRANCH 15 21 BRANCH 16 27 ATOM 27 C LIG 1 3.527 1.471 -2.539 0.00 0.00 +0.372 C ATOM 28 F LIG 1 4.247 2.625 -2.614 0.00 0.00 -0.204 F ATOM 29 F LIG 1 4.024 0.644 -3.501 0.00 0.00 -0.204 F ENDBRANCH 16 27 ENDBRANCH 3 11 BRANCH 7 30 ATOM 30 N LIG 1 -5.617 0.675 1.372 0.00 0.00 -0.269 N ATOM 31 C LIG 1 -6.037 1.490 2.439 0.00 0.00 +0.234 C ATOM 32 O LIG 1 -5.333 1.802 3.405 0.00 0.00 -0.274 OA ATOM 33 C LIG 1 -7.496 1.970 2.459 0.00 0.00 +0.180 C ATOM 34 N LIG 1 -8.181 1.972 1.156 0.00 0.00 -0.296 NA ATOM 35 C LIG 1 -7.696 3.039 0.283 0.00 0.00 +0.105 C ATOM 36 C LIG 1 -8.043 0.644 0.571 0.00 0.00 +0.104 C ATOM 37 C LIG 1 -6.589 0.208 0.367 0.00 0.00 +0.129 C ENDBRANCH 7 30 BRANCH 1 41 ATOM 38 C LIG 1 1.413 -4.558 -3.194 0.00 0.00 +0.128 C ATOM 39 N LIG 1 0.852 -3.555 -2.330 0.00 0.00 -0.313 N ATOM 40 H LIG 1 1.442 -3.066 -1.660 0.00 0.00 +0.149 HD ATOM 41 C LIG 1 -0.506 -3.369 -2.190 0.00 0.00 +0.262 C ATOM 42 O LIG 1 -1.359 -3.962 -2.840 0.00 0.00 -0.269 OA ENDBRANCH 1 41 TORSDOF 5