REMARK Name = BDB022918 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.146 -0.212 0.065 0.00 0.00 +0.216 A ATOM 2 N LIG 1 2.116 -0.606 -0.694 0.00 0.00 -0.218 NA ATOM 3 C LIG 1 0.978 0.123 -0.646 0.00 0.00 +0.067 A ATOM 4 C LIG 1 -0.169 -0.344 -1.514 0.00 0.00 +0.163 C ATOM 5 N LIG 1 -1.436 0.384 -1.319 0.00 0.00 -0.292 N ATOM 6 C LIG 1 -1.307 1.821 -1.026 0.00 0.00 +0.078 C ATOM 7 C LIG 1 -0.404 2.044 0.202 0.00 0.00 +0.060 C ATOM 8 C LIG 1 -0.812 2.602 -2.251 0.00 0.00 +0.028 C ATOM 9 C LIG 1 -2.562 -0.243 -1.840 0.00 0.00 +0.220 C ATOM 10 O LIG 1 -2.446 -1.291 -2.486 0.00 0.00 -0.275 OA ATOM 11 C LIG 1 0.865 1.260 0.130 0.00 0.00 -0.005 A ATOM 12 C LIG 1 1.976 1.579 0.876 0.00 0.00 +0.120 A ATOM 13 N LIG 1 3.118 0.870 0.852 0.00 0.00 -0.223 NA ENDROOT BRANCH 9 14 ATOM 14 C LIG 1 -3.972 0.310 -1.616 0.00 0.00 +0.085 C ATOM 15 C LIG 1 -4.319 0.560 -0.128 0.00 0.00 +0.046 C ATOM 16 C LIG 1 -5.314 1.742 0.023 0.00 0.00 +0.093 C ATOM 17 N LIG 1 -6.330 1.730 -1.032 0.00 0.00 -0.305 NA ATOM 18 C LIG 1 -7.409 2.677 -0.769 0.00 0.00 +0.104 C ATOM 19 C LIG 1 -5.779 1.902 -2.381 0.00 0.00 +0.085 C ATOM 20 C LIG 1 -4.304 1.506 -2.509 0.00 0.00 +0.029 C BRANCH 15 21 ATOM 21 C LIG 1 -4.770 -0.727 0.546 0.00 0.00 -0.024 A ATOM 22 C LIG 1 -6.090 -1.167 0.542 0.00 0.00 +0.115 A ATOM 23 N LIG 1 -6.517 -2.312 1.128 0.00 0.00 -0.260 NA ATOM 24 C LIG 1 -5.590 -3.085 1.736 0.00 0.00 +0.038 A ATOM 25 C LIG 1 -6.064 -4.358 2.369 0.00 0.00 +0.065 C ATOM 26 C LIG 1 -4.245 -2.742 1.779 0.00 0.00 +0.023 A ATOM 27 C LIG 1 -3.834 -1.554 1.178 0.00 0.00 +0.007 A ENDBRANCH 15 21 ENDBRANCH 9 14 BRANCH 1 28 ATOM 28 N LIG 1 4.277 -1.011 -0.015 0.00 0.00 -0.311 N ATOM 29 H LIG 1 4.146 -1.558 -0.859 0.00 0.00 +0.149 HD BRANCH 28 33 ATOM 30 C LIG 1 8.026 -1.621 1.368 0.00 0.00 +0.118 C ATOM 31 C LIG 1 7.271 -2.209 0.167 0.00 0.00 +0.033 C ATOM 32 C LIG 1 6.628 -1.115 -0.681 0.00 0.00 +0.025 C ATOM 33 C LIG 1 5.563 -0.327 0.112 0.00 0.00 +0.073 C ATOM 34 C LIG 1 5.934 -0.205 1.605 0.00 0.00 +0.025 C ATOM 35 C LIG 1 7.438 -0.280 1.834 0.00 0.00 +0.033 C BRANCH 30 37 ATOM 36 C LIG 1 10.281 -1.279 2.070 0.00 0.00 +0.194 C ATOM 37 O LIG 1 9.392 -1.439 0.971 0.00 0.00 -0.380 OA ENDBRANCH 30 37 ENDBRANCH 28 33 ENDBRANCH 1 28 TORSDOF 5