Structures of molecule 3 in xyz format. The first line is the number of atoms, the second line informative text. Subsequent lines contains the element name and the x, y, and z coordinates in Angstroms. Isolated molecule: 50 Molecule 3; optimized PBE0/cc-pVDZ; E = -2246.310512 Ha C 5.20456 0.41023 0.90322 C 3.80376 0.38725 0.60377 C 3.24480 1.65662 0.40949 S 4.42641 2.90604 0.58771 C 5.64572 1.70934 0.91549 N 2.82187 -0.57752 0.47461 C 1.63775 0.08075 0.18262 C 1.87445 1.46275 0.14657 C 0.28852 -0.29333 -0.07692 C -0.48695 0.84034 -0.30203 S 0.43506 2.34231 -0.19043 H 6.66477 2.03952 1.10925 C -1.91292 0.93518 -0.54412 S -3.00935 -0.02742 0.40305 C -3.98862 1.58202 -1.34501 C -2.59826 1.76854 -1.43406 C -0.21821 -1.70105 -0.15326 H 0.46819 -2.33405 -0.73490 H -1.20155 -1.74857 -0.63692 H -0.32338 -2.15367 0.84627 C -1.96113 2.71782 -2.40194 H -0.99237 2.34236 -2.75887 H -1.77954 3.70406 -1.94517 H -2.61502 2.87400 -3.27189 C -5.75473 0.27341 -0.19724 C -6.30005 -0.66827 0.63761 C 6.09414 -0.76061 1.18551 H 5.81047 -1.27189 2.11975 H 7.13697 -0.43320 1.29529 H 6.06360 -1.50684 0.37593 C -4.39710 0.63412 -0.41330 H -4.70361 2.11480 -1.97469 H -6.47165 0.84242 -0.79608 C -7.71636 -0.84516 0.67772 N -8.87131 -0.98347 0.70387 C -5.52175 -1.50877 1.48685 N -4.88155 -2.19378 2.17675 C 3.03746 -2.01118 0.48402 H 2.13140 -2.48959 0.88223 C 3.39139 -2.59284 -0.87965 H 3.83697 -2.22699 1.20682 C 3.61844 -4.09807 -0.82786 H 4.29360 -2.08696 -1.26621 H 2.58553 -2.35771 -1.59729 H 4.43462 -4.32111 -0.11704 C 3.94446 -4.69827 -2.18682 H 2.71869 -4.58827 -0.41357 H 4.86274 -4.25921 -2.60954 H 3.13130 -4.51668 -2.90791 H 4.09519 -5.78607 -2.12106 Optimized under pressure: 50 Molecule 3; optimized PBE0/cc-pVDZ with GOSTSHYP at 1000 MPa; E = -2246.277448 Ha S -0.45196 -2.37083 -0.16591 C -1.89207 -1.48385 0.14614 C -1.65153 -0.10172 0.15922 N -2.83559 0.56581 0.42642 C -3.82125 -0.39284 0.56454 C -3.26539 -1.66816 0.39981 C -0.30135 0.26502 -0.10090 C 0.47371 -0.87387 -0.29904 C -5.22559 -0.40388 0.84268 C -5.67381 -1.69983 0.87407 H -6.69771 -2.02108 1.05640 C 1.89901 -0.97171 -0.53266 C 2.59361 -1.84643 -1.37502 C 3.98137 -1.64375 -1.29360 H 4.70246 -2.20434 -1.89107 C 4.37972 -0.64495 -0.41210 C 5.73284 -0.26765 -0.20341 H 6.45802 -0.85569 -0.77286 C 6.26358 0.71030 0.59844 C 5.46891 1.57343 1.40770 N 4.81206 2.27323 2.06620 C 7.67710 0.89988 0.64558 N 8.83059 1.04775 0.67753 C -3.02244 2.00253 0.49009 H -3.81693 2.20974 1.22089 H -2.10544 2.44259 0.90736 C -6.11285 0.77892 1.07114 H -7.15983 0.46184 1.16819 H -6.05824 1.49659 0.23793 H -5.84666 1.31946 1.99365 C 1.96663 -2.85410 -2.28800 H 1.00802 -2.49654 -2.68799 H 2.63493 -3.07331 -3.13280 H 1.76874 -3.80613 -1.77002 C 0.20495 1.66972 -0.21520 H 1.17550 1.70630 -0.72480 H -0.49536 2.28938 -0.79358 H 0.33646 2.14306 0.77108 C -3.35705 2.64801 -0.84910 H -2.59834 2.35172 -1.59437 H -4.31489 2.24364 -1.22058 C -3.42914 4.16746 -0.76006 H -4.18013 4.45517 -0.00231 H -2.46340 4.55561 -0.38808 C -3.76518 4.82349 -2.08964 H -3.79909 5.91936 -2.00119 H -3.01560 4.57366 -2.85734 H -4.74536 4.48868 -2.46521 S -4.45670 -2.90758 0.58482 S 2.98442 0.05177 0.36051