@MOLECULE 174647 76 81 1 SMALL USER_CHARGES @ATOM 1 Cl1 7.9862 5.3905 -7.8635 Cl 1 noname -0.0812 2 C1 7.2418 4.4952 -6.6428 C.2 1 noname 0.0060 3 C2 7.2594 3.1062 -6.6903 C.2 1 noname -0.0148 4 C3 6.6107 5.1466 -5.5894 C.2 1 noname -0.0148 5 C4 6.6461 2.3685 -5.6845 C.2 1 noname -0.0085 6 C5 5.9974 4.4090 -4.5836 C.2 1 noname -0.0085 7 C6 6.0150 3.0199 -4.6311 C.2 1 noname -0.0157 8 C7 5.4016 2.2822 -3.6253 C.2 1 noname 0.0948 9 O1 5.4175 1.0330 -3.6681 O.2 1 noname -0.2967 10 C8 4.7388 2.9664 -2.5189 C.3 1 noname 0.0248 11 C9 5.4137 2.5502 -1.1683 C.3 1 noname -0.0297 12 C10 3.1895 2.8306 -2.6755 C.3 1 noname -0.0297 13 C11 4.5046 1.7883 -0.1443 C.3 1 noname 0.0067 14 C12 2.4403 2.4817 -1.3562 C.3 1 noname 0.0067 15 N1 3.1850 1.4648 -0.6502 N.3 1 noname -0.0578 16 C13 2.6852 0.1988 -0.5952 C.2 1 noname 0.0951 17 N2 2.1268 -0.3592 -1.6883 N.2 1 noname -0.2307 18 N3 2.7366 -0.5548 0.5238 N.2 1 noname -0.2373 19 C14 1.6467 -1.6279 -1.7196 C.2 1 noname 0.0512 20 C15 2.2340 -1.8166 0.5875 C.2 1 noname 0.0565 21 N4 1.1636 -2.1127 -2.8984 N.2 1 noname -0.2040 22 C16 1.6798 -2.4413 -0.5532 C.2 1 noname -0.0118 23 N5 2.2535 -2.3348 1.8139 N.3 1 noname -0.0853 24 C17 0.6923 -3.3951 -3.0237 C.2 1 noname 0.0301 25 C18 1.1703 -3.7743 -0.6574 C.2 1 noname -0.0135 26 C19 3.3949 -3.1215 2.2320 C.3 1 noname 0.0365 27 C20 1.2056 -1.7907 2.6439 C.3 1 noname 0.0284 28 C21 0.2260 -3.8471 -4.2527 C.2 1 noname -0.0382 29 C22 0.6807 -4.2595 -1.8998 C.2 1 noname -0.0099 30 C23 3.5725 -2.9687 3.7591 C.3 1 noname 0.0625 31 C24 4.6511 -2.6162 1.5195 C.3 1 noname -0.0469 32 C25 2.0072 -1.0004 3.7202 C.3 1 noname 0.0599 33 C26 0.7582 -3.3334 -5.4296 C.2 1 noname -0.0113 34 C27 -0.7724 -4.8128 -4.3048 C.2 1 noname -0.0221 35 O2 3.1313 -1.7064 4.3303 O.3 1 noname -0.3783 36 C28 0.2919 -3.7854 -6.6586 C.2 1 noname -0.0052 37 C29 -1.2387 -5.2647 -5.5338 C.2 1 noname -0.0188 38 C30 -0.7065 -4.7510 -6.7107 C.2 1 noname 0.0214 39 C31 0.8509 -3.2458 -7.8947 C.3 1 noname 0.0708 40 O3 -1.1594 -5.1900 -7.9043 O.3 1 noname -0.2736 41 O4 -0.1811 -2.6316 -8.6524 O.3 1 noname -0.3914 42 C32 -0.3874 -6.3063 -8.3220 C.3 1 noname 0.0423 43 H1 7.7543 2.5954 -7.5163 H 1 noname 0.0638 44 H2 6.5969 6.2359 -5.5522 H 1 noname 0.0638 45 H3 6.6599 1.2792 -5.7218 H 1 noname 0.0630 46 H4 5.5025 4.9198 -3.7576 H 1 noname 0.0630 47 H5 4.9222 4.0382 -2.5948 H 1 noname 0.0387 48 H6 6.1942 1.8409 -1.4435 H 1 noname 0.0287 49 H7 5.6771 3.4872 -0.6778 H 1 noname 0.0287 50 H8 2.8324 3.8192 -2.9641 H 1 noname 0.0287 51 H9 3.0314 1.9793 -3.3376 H 1 noname 0.0287 52 H10 4.9669 0.8185 0.0393 H 1 noname 0.0436 53 H11 4.3144 2.4675 0.6868 H 1 noname 0.0436 54 H12 2.4603 3.3605 -0.7117 H 1 noname 0.0436 55 H13 1.4885 2.0195 -1.6182 H 1 noname 0.0436 56 H14 1.1550 -4.4253 0.2167 H 1 noname 0.0632 57 H15 3.1863 -4.1532 1.9490 H 1 noname 0.0492 58 H16 0.6398 -1.0909 2.0289 H 1 noname 0.0459 59 H17 0.7002 -2.6330 3.1163 H 1 noname 0.0459 60 H18 0.3026 -5.2779 -1.9893 H 1 noname 0.0645 61 H19 2.9238 -3.7116 4.2231 H 1 noname 0.0582 62 H20 4.6454 -2.9864 3.9504 H 1 noname 0.0582 63 H21 5.3934 -2.3176 2.2597 H 1 noname 0.0247 64 H22 5.0595 -3.4112 0.8956 H 1 noname 0.0247 65 H23 4.3953 -1.7599 0.8956 H 1 noname 0.0247 66 H24 2.4711 -0.1578 3.2072 H 1 noname 0.0580 67 H25 1.3237 -0.8236 4.5506 H 1 noname 0.0580 68 H26 1.5411 -2.5762 -5.3887 H 1 noname 0.0634 69 H27 -1.1898 -5.2156 -3.3820 H 1 noname 0.0630 70 H28 -2.0217 -6.0220 -5.5747 H 1 noname 0.0650 71 H29 1.5415 -2.4497 -7.6168 H 1 noname 0.0615 72 H30 1.2031 -4.0909 -8.4862 H 1 noname 0.0615 73 H31 -0.8287 -2.2463 -8.0576 H 1 noname 0.2105 74 H32 -0.0180 -6.8405 -7.4467 H 1 noname 0.0535 75 H33 -1.0079 -6.9738 -8.9200 H 1 noname 0.0535 76 H34 0.4561 -5.9614 -8.9200 H 1 noname 0.0535 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 2 7 6 7 1 8 7 8 1 9 8 9 2 10 8 10 1 11 10 11 1 12 10 12 1 13 11 13 1 14 12 14 1 15 13 15 1 16 14 15 1 17 15 16 1 18 16 17 2 19 16 18 1 20 17 19 1 21 18 20 2 22 19 21 2 23 19 22 1 24 20 23 1 25 20 22 1 26 21 24 1 27 22 25 2 28 26 23 1 29 23 27 1 30 24 28 1 31 24 29 2 32 25 29 1 33 26 30 1 34 26 31 1 35 27 32 1 36 28 33 2 37 28 34 1 38 30 35 1 39 32 35 1 40 33 36 1 41 34 37 2 42 36 38 2 43 36 39 1 44 37 38 1 45 38 40 1 46 39 41 1 47 40 42 1 48 3 43 1 49 4 44 1 50 5 45 1 51 6 46 1 52 10 47 1 53 11 48 1 54 11 49 1 55 12 50 1 56 12 51 1 57 13 52 1 58 13 53 1 59 14 54 1 60 14 55 1 61 25 56 1 62 26 57 1 63 27 58 1 64 27 59 1 65 29 60 1 66 30 61 1 67 30 62 1 68 31 63 1 69 31 64 1 70 31 65 1 71 32 66 1 72 32 67 1 73 33 68 1 74 34 69 1 75 37 70 1 76 39 71 1 77 39 72 1 78 41 73 1 79 42 74 1 80 42 75 1 81 42 76 1 @SUBSTRUCTURE 1 noname 1