REMARK Name = BDB022723 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.720 0.900 -0.073 0.00 0.00 -0.283 N ATOM 2 H LIG 1 -0.762 1.914 0.008 0.00 0.00 +0.155 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -2.004 0.387 -0.052 0.00 0.00 +0.227 A ATOM 4 N LIG 1 -2.253 -0.985 -0.243 0.00 0.00 -0.183 N ATOM 5 C LIG 1 -3.538 -1.467 -0.227 0.00 0.00 +0.168 A ATOM 6 C LIG 1 -3.437 -2.827 -0.446 0.00 0.00 +0.019 A ATOM 7 C LIG 1 -2.044 -3.047 -0.599 0.00 0.00 +0.141 A ATOM 8 N LIG 1 -4.582 -0.622 -0.027 0.00 0.00 -0.175 NA ATOM 9 C LIG 1 -4.282 0.633 0.121 0.00 0.00 +0.323 A ATOM 10 N LIG 1 -1.321 -1.929 -0.489 0.00 0.00 -0.170 NA ATOM 11 N LIG 1 -3.024 1.186 0.109 0.00 0.00 -0.161 NA BRANCH 6 12 ATOM 12 C LIG 1 -4.551 -3.828 -0.515 0.00 0.00 +0.018 C ATOM 13 C LIG 1 -4.641 -4.477 -1.897 0.00 0.00 +0.012 C ATOM 14 C LIG 1 -4.418 -4.896 0.572 0.00 0.00 +0.012 C ENDBRANCH 6 12 BRANCH 9 15 ATOM 15 O LIG 1 -5.219 1.591 0.317 0.00 0.00 -0.459 OA BRANCH 15 16 ATOM 16 C LIG 1 -6.609 1.200 0.350 0.00 0.00 +0.179 C ATOM 17 C LIG 1 -7.373 2.269 1.133 0.00 0.00 +0.060 C ATOM 18 C LIG 1 -7.457 3.586 0.357 0.00 0.00 +0.087 C ATOM 19 N LIG 1 -7.997 3.447 -1.000 0.00 0.00 -0.305 NA ATOM 20 C LIG 1 -9.438 3.209 -1.010 0.00 0.00 +0.104 C ATOM 21 C LIG 1 -7.253 2.437 -1.763 0.00 0.00 +0.087 C ATOM 22 C LIG 1 -7.164 1.074 -1.071 0.00 0.00 +0.060 C ENDBRANCH 15 16 ENDBRANCH 9 15 ENDBRANCH 1 3 BRANCH 1 25 ATOM 23 C LIG 1 2.723 0.313 1.217 0.00 0.00 +0.035 A ATOM 24 C LIG 1 1.647 0.679 0.395 0.00 0.00 +0.046 A ATOM 25 C LIG 1 0.318 0.437 0.777 0.00 0.00 +0.035 A ATOM 26 C LIG 1 0.074 -0.140 2.026 0.00 0.00 +0.023 A ATOM 27 C LIG 1 1.137 -0.506 2.852 0.00 0.00 +0.004 A ATOM 28 C LIG 1 2.455 -0.283 2.448 0.00 0.00 +0.023 A BRANCH 23 30 ATOM 29 C LIG 1 5.228 0.344 1.373 0.00 0.00 +0.220 C ATOM 30 N LIG 1 4.022 0.572 0.729 0.00 0.00 -0.285 N ATOM 31 H LIG 1 4.067 0.984 -0.194 0.00 0.00 +0.155 HD ATOM 32 O LIG 1 5.369 -0.079 2.515 0.00 0.00 -0.275 OA BRANCH 29 37 ATOM 33 C LIG 1 10.175 -0.097 -1.473 0.00 0.00 +0.239 C ATOM 34 N LIG 1 8.993 0.124 -0.766 0.00 0.00 -0.298 N ATOM 35 C LIG 1 7.764 0.083 -1.553 0.00 0.00 +0.109 C ATOM 36 C LIG 1 6.538 -0.236 -0.705 0.00 0.00 +0.032 C ATOM 37 C LIG 1 6.432 0.705 0.499 0.00 0.00 +0.078 C ATOM 38 C LIG 1 7.736 0.646 1.304 0.00 0.00 +0.032 C ATOM 39 C LIG 1 8.943 0.965 0.433 0.00 0.00 +0.109 C ATOM 40 O LIG 1 10.206 -0.319 -2.682 0.00 0.00 -0.271 OA BRANCH 33 42 ATOM 41 C LIG 1 12.602 0.200 -1.274 0.00 0.00 +0.013 C ATOM 42 C LIG 1 11.436 -0.089 -0.684 0.00 0.00 +0.060 C ENDBRANCH 33 42 ENDBRANCH 29 37 ENDBRANCH 23 30 ENDBRANCH 1 25 TORSDOF 8