B3LYN5 -OEChem-04042106193D 45 48 0 1 0 0 0 0 0999 V2000 -7.1201 -2.8899 0.5438 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4612 -0.4371 1.5036 F 0 0 0 0 0 0 0 0 0 0 0 0 3.6342 0.1172 2.5497 F 0 0 0 0 0 0 0 0 0 0 0 0 3.6032 2.7416 0.0378 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.2953 1.6924 -1.8593 F 0 0 0 0 0 0 0 0 0 0 0 0 3.6240 -2.1241 -1.7984 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8509 2.1647 0.1501 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1430 -1.4877 0.4169 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7857 -3.6611 -0.3859 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3690 0.3417 0.2508 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5751 -1.1161 0.9342 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3070 0.1681 -1.0522 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2528 -0.8746 -2.1202 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5542 -0.6020 -1.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5363 -0.0838 0.2201 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2968 0.7645 0.1811 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3620 0.3401 1.4375 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1832 -2.3611 -0.5293 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0404 0.1610 0.2349 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4003 2.1525 0.0905 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1123 0.9453 0.1979 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2475 2.9371 0.0537 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0087 2.3335 0.1074 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6256 0.9615 0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7915 0.0403 0.2681 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9921 0.3731 -0.3381 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0381 -0.5395 -0.2554 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1846 1.6609 -1.0625 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6146 -1.9784 0.9936 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8538 -1.7401 0.4214 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3337 1.2011 -1.3773 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1658 -0.5337 -3.1453 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3241 -0.0782 -1.9712 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9352 -1.3510 -0.7347 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6977 1.3792 1.4388 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9088 -0.9142 0.3067 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4289 -4.0080 0.4977 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8355 -4.3155 -1.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3301 4.0177 -0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8522 3.0084 0.0738 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3640 -0.6744 0.3115 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9985 -0.3179 -0.7143 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3474 1.8582 -1.7384 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2907 2.4858 -0.3514 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4074 -2.8965 1.5351 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 17 1 0 0 0 0 3 17 1 0 0 0 0 4 20 1 0 0 0 0 5 28 1 0 0 0 0 6 13 1 0 0 0 0 6 18 1 0 0 0 0 7 24 2 0 0 0 0 8 15 1 0 0 0 0 8 18 2 0 0 0 0 9 18 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 21 1 0 0 0 0 10 24 1 0 0 0 0 10 41 1 0 0 0 0 11 25 1 0 0 0 0 11 29 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 31 1 0 0 0 0 13 14 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 16 19 1 0 0 0 0 16 20 2 0 0 0 0 17 35 1 0 0 0 0 19 21 2 0 0 0 0 19 36 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 23 2 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 27 30 2 0 0 0 0 27 42 1 0 0 0 0 28 43 1 0 0 0 0 28 44 1 0 0 0 0 29 30 1 0 0 0 0 29 45 1 0 0 0 0 M END $$$$