REMARK Name = LIG001521 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.689 -0.352 -1.063 0.00 0.00 +0.033 A ATOM 2 C LIG 1 2.332 -0.690 0.142 0.00 0.00 +0.070 A ATOM 3 C LIG 1 3.710 -0.487 0.345 0.00 0.00 +0.143 A ATOM 4 C LIG 1 4.507 0.092 -0.662 0.00 0.00 +0.076 A ATOM 5 C LIG 1 3.877 0.472 -1.841 0.00 0.00 +0.029 A ATOM 6 C LIG 1 2.502 0.258 -2.031 0.00 0.00 +0.025 A ENDROOT BRANCH 1 10 ATOM 7 C LIG 1 -2.457 -0.288 -1.242 0.00 0.00 +0.060 C ATOM 8 C LIG 1 -1.782 -0.456 -2.607 0.00 0.00 +0.038 C ATOM 9 C LIG 1 -0.299 -0.086 -2.516 0.00 0.00 +0.106 C ATOM 10 N LIG 1 0.321 -0.560 -1.264 0.00 0.00 -0.330 N ATOM 11 C LIG 1 -0.389 -1.647 -0.588 0.00 0.00 +0.106 C ATOM 12 C LIG 1 -1.789 -1.182 -0.179 0.00 0.00 +0.038 C BRANCH 7 17 ATOM 13 C LIG 1 -8.026 -1.543 -0.974 0.00 0.00 +0.216 C ATOM 14 N LIG 1 -6.678 -1.237 -0.870 0.00 0.00 -0.299 N ATOM 15 C LIG 1 -6.162 0.046 -0.381 0.00 0.00 +0.123 C ATOM 16 C LIG 1 -4.639 0.038 -0.140 0.00 0.00 +0.103 C ATOM 17 N LIG 1 -3.920 -0.426 -1.331 0.00 0.00 -0.296 NA ATOM 18 C LIG 1 -4.420 -1.716 -1.842 0.00 0.00 +0.103 C ATOM 19 C LIG 1 -5.681 -2.270 -1.140 0.00 0.00 +0.123 C ATOM 20 O LIG 1 -8.424 -2.680 -1.226 0.00 0.00 -0.276 OA BRANCH 13 21 ATOM 21 C LIG 1 -8.999 -0.401 -0.739 0.00 0.00 +0.104 C BRANCH 21 22 ATOM 22 C LIG 1 -10.430 -0.793 -1.084 0.00 0.00 +0.089 C BRANCH 22 23 ATOM 23 C LIG 1 -11.352 0.379 -0.831 0.00 0.00 +0.164 C ATOM 24 O LIG 1 -11.357 1.347 -1.591 0.00 0.00 -0.292 OA BRANCH 23 28 ATOM 25 C LIG 1 -13.981 0.534 2.580 0.00 0.00 +0.120 A ATOM 26 C LIG 1 -14.155 1.396 1.497 0.00 0.00 +0.046 A ATOM 27 C LIG 1 -13.290 1.325 0.398 0.00 0.00 +0.015 A ATOM 28 C LIG 1 -12.246 0.389 0.365 0.00 0.00 +0.018 A ATOM 29 C LIG 1 -12.073 -0.474 1.451 0.00 0.00 +0.015 A ATOM 30 C LIG 1 -12.942 -0.400 2.547 0.00 0.00 +0.046 A BRANCH 25 32 ATOM 31 C LIG 1 -15.702 1.544 3.868 0.00 0.00 +0.277 C ATOM 32 O LIG 1 -14.753 0.496 3.707 0.00 0.00 -0.495 OA ENDBRANCH 25 32 ENDBRANCH 23 28 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 13 21 ENDBRANCH 7 17 ENDBRANCH 1 10 BRANCH 3 33 ATOM 33 O LIG 1 4.391 -0.814 1.498 0.00 0.00 -0.493 OA ATOM 34 C LIG 1 3.644 -1.403 2.554 0.00 0.00 +0.277 C ENDBRANCH 3 33 BRANCH 4 35 ATOM 35 N LIG 1 5.876 0.275 -0.420 0.00 0.00 -0.281 N ATOM 36 H LIG 1 6.201 -0.133 0.449 0.00 0.00 +0.155 HD BRANCH 35 37 ATOM 37 C LIG 1 6.925 0.853 -1.118 0.00 0.00 +0.221 A ATOM 38 N LIG 1 8.139 0.685 -0.568 0.00 0.00 -0.198 NA ATOM 39 C LIG 1 9.220 1.223 -1.177 0.00 0.00 +0.147 A ATOM 40 C LIG 1 9.089 1.947 -2.354 0.00 0.00 +0.099 A ATOM 41 CL LIG 1 10.411 2.655 -3.193 0.00 0.00 -0.078 Cl ATOM 42 C LIG 1 7.812 2.069 -2.847 0.00 0.00 +0.137 A ATOM 43 N LIG 1 6.727 1.534 -2.256 0.00 0.00 -0.221 NA BRANCH 39 44 ATOM 44 N LIG 1 10.514 1.012 -0.636 0.00 0.00 -0.298 N ATOM 45 H LIG 1 11.049 1.892 -0.668 0.00 0.00 +0.154 HD BRANCH 44 46 ATOM 46 C LIG 1 10.938 0.131 0.383 0.00 0.00 +0.043 A ATOM 47 C LIG 1 12.110 0.404 1.123 0.00 0.00 +0.032 A ATOM 48 C LIG 1 12.554 -0.517 2.091 0.00 0.00 +0.013 A ATOM 49 C LIG 1 11.864 -1.704 2.320 0.00 0.00 +0.001 A ATOM 50 C LIG 1 10.725 -1.989 1.579 0.00 0.00 +0.002 A ATOM 51 C LIG 1 10.274 -1.083 0.617 0.00 0.00 +0.024 A BRANCH 47 52 ATOM 52 P LIG 1 13.038 1.893 0.860 0.00 0.00 +0.112 P ATOM 53 O LIG 1 12.408 2.879 -0.098 0.00 0.00 -0.317 OA ATOM 54 C LIG 1 14.685 1.456 0.287 0.00 0.00 +0.086 C ATOM 55 C LIG 1 13.346 2.698 2.437 0.00 0.00 +0.086 C ENDBRANCH 47 52 ENDBRANCH 44 46 ENDBRANCH 39 44 ENDBRANCH 35 37 ENDBRANCH 4 35 TORSDOF 13