REMARK Name = BDB037983 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.250 -2.591 1.296 0.00 0.00 -0.300 N ATOM 2 C LIG 1 -2.371 -1.478 0.355 0.00 0.00 +0.108 C ATOM 3 C LIG 1 -1.246 -0.468 0.577 0.00 0.00 +0.024 C ATOM 4 C LIG 1 0.140 -1.131 0.545 0.00 0.00 +0.006 C ATOM 5 C LIG 1 0.171 -2.284 1.559 0.00 0.00 +0.024 C ATOM 6 C LIG 1 -0.960 -3.282 1.312 0.00 0.00 +0.108 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 -5.664 -3.725 1.070 0.00 0.00 +0.147 A ATOM 8 C LIG 1 -5.559 -5.059 1.434 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 -6.910 -6.116 1.558 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 -4.295 -5.506 1.723 0.00 0.00 +0.137 A ATOM 11 N LIG 1 -3.199 -4.725 1.671 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 -3.360 -3.442 1.309 0.00 0.00 +0.220 A ATOM 13 N LIG 1 -4.568 -2.938 0.997 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 -6.946 -3.198 0.749 0.00 0.00 -0.298 N ATOM 15 H LIG 1 -7.634 -3.566 1.398 0.00 0.00 +0.154 HD BRANCH 14 24 ATOM 16 C LIG 1 -10.681 1.602 -0.045 0.00 0.00 +0.050 A ATOM 17 C LIG 1 -9.757 2.417 -0.930 0.00 0.00 +0.259 A ATOM 18 O LIG 1 -10.120 3.512 -1.363 0.00 0.00 -0.267 OA ATOM 19 N LIG 1 -8.502 1.885 -1.235 0.00 0.00 -0.311 N ATOM 20 C LIG 1 -7.609 2.669 -2.076 0.00 0.00 +0.152 C ATOM 21 C LIG 1 -8.078 0.612 -0.758 0.00 0.00 +0.052 A ATOM 22 C LIG 1 -8.940 -0.131 0.051 0.00 0.00 +0.001 A ATOM 23 C LIG 1 -8.548 -1.389 0.542 0.00 0.00 +0.033 A ATOM 24 C LIG 1 -7.283 -1.922 0.257 0.00 0.00 +0.033 A ATOM 25 C LIG 1 -6.443 -1.184 -0.578 0.00 0.00 +0.025 A ATOM 26 C LIG 1 -6.827 0.069 -1.073 0.00 0.00 +0.028 A ATOM 27 C LIG 1 -10.253 0.404 0.393 0.00 0.00 +0.024 A BRANCH 16 32 ATOM 28 C LIG 1 -15.452 2.015 1.257 0.00 0.00 +0.172 C ATOM 29 N LIG 1 -14.086 2.297 0.893 0.00 0.00 -0.274 N ATOM 30 N LIG 1 -13.681 3.574 0.787 0.00 0.00 -0.179 NA ATOM 31 C LIG 1 -12.401 3.468 0.415 0.00 0.00 +0.143 A ATOM 32 C LIG 1 -11.975 2.123 0.306 0.00 0.00 +0.025 A ATOM 33 C LIG 1 -13.101 1.390 0.626 0.00 0.00 +0.116 A ENDBRANCH 16 32 ENDBRANCH 14 24 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 34 ATOM 34 C LIG 1 1.226 -0.074 0.841 0.00 0.00 +0.088 C BRANCH 34 35 ATOM 35 N LIG 1 2.588 -0.621 0.858 0.00 0.00 -0.299 NA ATOM 36 C LIG 1 3.119 -0.940 -0.484 0.00 0.00 +0.103 C ATOM 37 C LIG 1 4.154 0.057 -1.066 0.00 0.00 +0.120 C ATOM 38 N LIG 1 5.280 0.273 -0.140 0.00 0.00 -0.327 N ATOM 39 C LIG 1 4.997 0.044 1.288 0.00 0.00 +0.120 C ATOM 40 C LIG 1 3.502 0.281 1.593 0.00 0.00 +0.103 C BRANCH 38 41 ATOM 41 C LIG 1 6.546 0.613 -0.587 0.00 0.00 +0.031 A ATOM 42 C LIG 1 7.684 0.426 0.220 0.00 0.00 +0.037 A ATOM 43 C LIG 1 8.926 0.789 -0.272 0.00 0.00 +0.051 A ATOM 44 C LIG 1 10.247 0.704 0.344 0.00 0.00 +0.255 C ATOM 45 N LIG 1 11.136 1.229 -0.555 0.00 0.00 -0.222 N ATOM 46 C LIG 1 10.514 1.581 -1.722 0.00 0.00 +0.254 C ATOM 47 O LIG 1 11.000 2.007 -2.752 0.00 0.00 -0.270 OA ATOM 48 O LIG 1 10.461 0.254 1.454 0.00 0.00 -0.270 OA ATOM 49 C LIG 1 9.089 1.326 -1.530 0.00 0.00 +0.050 A ATOM 50 C LIG 1 8.017 1.529 -2.366 0.00 0.00 +0.015 A ATOM 51 C LIG 1 6.750 1.171 -1.880 0.00 0.00 +0.024 A BRANCH 45 52 ATOM 52 C LIG 1 12.576 1.196 -0.352 0.00 0.00 +0.171 C ATOM 53 C LIG 1 13.170 0.009 -1.117 0.00 0.00 +0.240 C ATOM 54 O LIG 1 12.530 -0.992 -1.434 0.00 0.00 -0.273 OA ATOM 55 N LIG 1 14.520 0.084 -1.381 0.00 0.00 -0.255 N ATOM 56 H LIG 1 14.915 -0.701 -1.880 0.00 0.00 +0.158 HD ATOM 57 C LIG 1 15.360 1.152 -1.178 0.00 0.00 +0.219 C ATOM 58 O LIG 1 16.535 1.108 -1.528 0.00 0.00 -0.275 OA ATOM 59 C LIG 1 14.777 2.342 -0.452 0.00 0.00 +0.098 C ATOM 60 C LIG 1 13.291 2.488 -0.740 0.00 0.00 +0.041 C ENDBRANCH 45 52 ENDBRANCH 38 41 ENDBRANCH 34 35 ENDBRANCH 4 34 TORSDOF 8