REMARK Name = BDB038110 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.253 -0.007 2.272 0.00 0.00 -0.296 NA ATOM 2 C LIG 1 0.126 1.244 2.991 0.00 0.00 +0.103 C ATOM 3 C LIG 1 0.859 2.310 2.139 0.00 0.00 +0.123 C ATOM 4 N LIG 1 2.023 1.729 1.464 0.00 0.00 -0.297 N ATOM 5 C LIG 1 1.750 0.482 0.735 0.00 0.00 +0.123 C ATOM 6 C LIG 1 0.984 -0.520 1.633 0.00 0.00 +0.103 C ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 2.792 2.638 0.738 0.00 0.00 +0.220 A ATOM 8 N LIG 1 3.863 2.179 0.065 0.00 0.00 -0.198 NA ATOM 9 C LIG 1 4.652 3.053 -0.596 0.00 0.00 +0.147 A ATOM 10 C LIG 1 4.331 4.402 -0.656 0.00 0.00 +0.099 A ATOM 11 CL LIG 1 5.267 5.557 -1.514 0.00 0.00 -0.078 Cl ATOM 12 C LIG 1 3.224 4.791 0.051 0.00 0.00 +0.137 A ATOM 13 N LIG 1 2.461 3.939 0.759 0.00 0.00 -0.221 NA BRANCH 9 14 ATOM 14 N LIG 1 5.827 2.605 -1.265 0.00 0.00 -0.298 N ATOM 15 H LIG 1 6.540 3.329 -1.185 0.00 0.00 +0.154 HD BRANCH 14 16 ATOM 16 C LIG 1 6.387 1.309 -1.270 0.00 0.00 +0.033 A ATOM 17 C LIG 1 7.783 1.161 -1.236 0.00 0.00 +0.033 A ATOM 18 C LIG 1 8.385 -0.111 -1.233 0.00 0.00 +0.004 A ATOM 19 C LIG 1 9.841 -0.228 -1.147 0.00 0.00 +0.061 A ATOM 20 C LIG 1 10.452 -1.426 -1.109 0.00 0.00 +0.186 A ATOM 21 C LIG 1 9.613 -2.683 -1.194 0.00 0.00 +0.293 A ATOM 22 N LIG 1 8.228 -2.539 -1.288 0.00 0.00 -0.308 N ATOM 23 C LIG 1 7.420 -3.744 -1.379 0.00 0.00 +0.152 C ATOM 24 O LIG 1 10.172 -3.783 -1.183 0.00 0.00 -0.264 OA ATOM 25 C LIG 1 7.594 -1.263 -1.296 0.00 0.00 +0.052 A ATOM 26 C LIG 1 6.202 -1.116 -1.366 0.00 0.00 +0.028 A ATOM 27 C LIG 1 5.610 0.155 -1.353 0.00 0.00 +0.025 A BRANCH 20 28 ATOM 28 O LIG 1 11.817 -1.634 -1.000 0.00 0.00 -0.477 OA BRANCH 28 29 ATOM 29 C LIG 1 12.680 -0.509 -0.973 0.00 0.00 +0.324 C BRANCH 29 30 ATOM 30 C LIG 1 14.140 -0.920 -0.727 0.00 0.00 +0.250 C ATOM 31 N LIG 1 15.064 0.007 -1.192 0.00 0.00 -0.316 N ATOM 32 H LIG 1 14.765 0.676 -1.889 0.00 0.00 +0.148 HD ATOM 33 C LIG 1 16.477 -0.268 -1.096 0.00 0.00 +0.128 C ATOM 34 O LIG 1 14.473 -1.949 -0.146 0.00 0.00 -0.272 OA ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 20 28 ENDBRANCH 14 16 ENDBRANCH 9 14 ENDBRANCH 4 7 BRANCH 1 35 ATOM 35 C LIG 1 -1.449 0.200 1.397 0.00 0.00 +0.060 C BRANCH 35 36 ATOM 36 C LIG 1 -2.709 0.171 2.342 0.00 0.00 +0.009 C ATOM 37 C LIG 1 -3.314 -1.228 2.588 0.00 0.00 +0.024 C ATOM 38 C LIG 1 -4.507 -1.169 3.546 0.00 0.00 +0.105 C ATOM 39 N LIG 1 -5.491 -0.179 3.072 0.00 0.00 -0.330 N ATOM 40 C LIG 1 -4.937 1.176 2.955 0.00 0.00 +0.105 C ATOM 41 C LIG 1 -3.796 1.187 1.934 0.00 0.00 +0.024 C BRANCH 39 42 ATOM 42 C LIG 1 -6.618 -0.573 2.355 0.00 0.00 +0.030 A ATOM 43 C LIG 1 -7.182 0.230 1.345 0.00 0.00 +0.037 A ATOM 44 C LIG 1 -8.342 -0.186 0.715 0.00 0.00 +0.051 A ATOM 45 C LIG 1 -9.137 0.461 -0.328 0.00 0.00 +0.255 C ATOM 46 N LIG 1 -10.223 -0.343 -0.552 0.00 0.00 -0.222 N ATOM 47 C LIG 1 -10.156 -1.489 0.193 0.00 0.00 +0.254 C ATOM 48 O LIG 1 -10.898 -2.453 0.186 0.00 0.00 -0.270 OA ATOM 49 O LIG 1 -8.852 1.520 -0.852 0.00 0.00 -0.270 OA ATOM 50 C LIG 1 -8.965 -1.371 1.033 0.00 0.00 +0.050 A ATOM 51 C LIG 1 -8.462 -2.204 2.003 0.00 0.00 +0.015 A ATOM 52 C LIG 1 -7.295 -1.787 2.663 0.00 0.00 +0.024 A BRANCH 46 53 ATOM 53 C LIG 1 -11.185 -0.089 -1.612 0.00 0.00 +0.171 C ATOM 54 C LIG 1 -10.823 -0.924 -2.847 0.00 0.00 +0.240 C ATOM 55 O LIG 1 -9.709 -1.401 -3.056 0.00 0.00 -0.273 OA ATOM 56 N LIG 1 -11.825 -1.062 -3.780 0.00 0.00 -0.255 N ATOM 57 H LIG 1 -11.585 -1.586 -4.611 0.00 0.00 +0.158 HD ATOM 58 C LIG 1 -13.149 -0.720 -3.651 0.00 0.00 +0.219 C ATOM 59 O LIG 1 -13.957 -0.955 -4.547 0.00 0.00 -0.275 OA ATOM 60 C LIG 1 -13.541 0.017 -2.390 0.00 0.00 +0.098 C ATOM 61 C LIG 1 -12.636 -0.355 -1.224 0.00 0.00 +0.041 C ENDBRANCH 46 53 ENDBRANCH 39 42 ENDBRANCH 35 36 BRANCH 35 62 ATOM 62 C LIG 1 -1.533 -0.802 0.207 0.00 0.00 +0.019 C BRANCH 62 64 ATOM 63 C LIG 1 -2.606 -1.510 -1.959 0.00 0.00 +0.004 C ATOM 64 C LIG 1 -2.678 -0.548 -0.781 0.00 0.00 -0.002 C ENDBRANCH 62 64 ENDBRANCH 35 62 ENDBRANCH 1 35 TORSDOF 12