CDK 1030232201 43 45 0 0 0 0 0 0 0 0999 V2000 3.5724 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.2375 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.1435 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3812 -1.4351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5254 0.2236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4323 -1.5721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9066 -2.0713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3389 0.0867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9577 -0.9360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7205 -2.3451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7202 -1.9343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6184 -2.8443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8643 0.7228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1951 -2.9812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6779 0.5858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1528 -3.5046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9661 -0.1872 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9664 -3.6416 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7796 -0.3241 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4407 -0.8233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2546 -4.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4918 -3.0054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0496 0.4555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7373 -0.8475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0681 -4.5515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2119 -1.4836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5509 -0.9845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5935 -3.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5002 -2.2566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8391 -1.7575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4071 -4.0524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9748 -2.8928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3137 -2.3936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6526 -1.8944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9325 -3.4162 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6469 -3.8287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6469 -4.6537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3614 -5.0662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3614 -5.8912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 6 1 6 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 11 16 2 0 0 0 0 12 17 1 0 0 0 0 14 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 21 19 1 0 0 0 0 22 20 1 0 0 0 0 23 21 1 0 0 0 0 21 24 1 6 0 0 0 22 25 1 0 0 0 0 22 26 1 6 0 0 0 23 27 1 6 0 0 0 23 28 1 0 0 0 0 25 29 1 0 0 0 0 28 30 2 0 0 0 0 28 31 1 0 0 0 0 29 32 1 0 0 0 0 30 33 1 0 0 0 0 31 34 2 0 0 0 0 32 35 1 0 0 0 0 33 36 1 0 0 0 0 33 37 2 0 0 0 0 34 38 1 0 0 0 0 39 35 1 0 0 0 0 39 40 1 6 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 16 18 1 0 0 0 0 34 37 1 0 0 0 0 37 39 1 0 0 0 0 M END > CHEBI:211978 > Cylindrocyclophane C2 > 2 > (2R,3S,8R,14S,19S)-19-butyl-8-(4,4-dichlorobutyl)-3,14-dimethyltricyclo[18.2.2.29,12]hexacosa-1(22),9,11,20,23,25-hexaene-2,10,21,24,26-pentol > C36H54Cl2O5 > 637.720 > 636.33483 > 0 > ClC(Cl)CCC[C@@H]1C2=C(O)C=C(C[C@H](CCCC[C@H](CCCC)C3=C(C=C([C@@H]([C@H](CCCC1)C)O)C=C3O)O)C)C=C2O > InChI=1S/C36H54Cl2O5/c1-4-5-13-26-14-8-6-11-23(2)18-25-19-29(39)34(30(40)20-25)27(16-10-17-33(37)38)15-9-7-12-24(3)36(43)28-21-31(41)35(26)32(42)22-28/h19-24,26-27,33,36,39-43H,4-18H2,1-3H3/t23-,24-,26-,27+,36+/m0/s1 > NEHSJAVXGQMVJK-JSTSWHIPSA-N $$$$