16327
  -OEChem-04262403203D

 25 26  0     0  0  0  0  0  0999 V2000
    0.1938   -2.2136    1.4319 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0025   -2.2111   -1.4465 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0170   -1.0878   -0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2617   -0.3209   -0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3068   -0.2245    0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5161    0.5607   -1.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2345    0.9960    0.6483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2036   -0.4857    0.9740 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4362   -0.7375   -0.5300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7120    1.2777   -1.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3931    1.7715    0.6892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3996    0.2313    0.9390 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5949    0.0382   -0.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6538    1.1130   -0.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5732    1.2927    0.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7958    0.7057   -1.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3392    1.3832    1.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0707   -1.1513    1.8185 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5073   -1.7191   -0.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9098    1.9646   -1.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3783    2.7457    1.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1336    0.1042    1.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5165   -0.3377   -0.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5849    1.6715   -0.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4762    1.8951    0.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  8 12  2  0  0  0  0
  8 18  1  0  0  0  0
  9 13  2  0  0  0  0
  9 19  1  0  0  0  0
 10 14  2  0  0  0  0
 10 20  1  0  0  0  0
 11 15  2  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 12 22  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16327

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.29
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.29
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
3 0.87
4 -0.14
5 -0.14
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
6 4 6 8 10 12 14 rings
6 5 7 9 11 13 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00003FC700000001

> <PUBCHEM_MMFF94_ENERGY>
52.5479

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 13398632774708520568
10608611 8 18338797935079099856
10922049 32 18410580590858930483
11031198 65 18343305825167445415
11132069 177 17676491652975028877
11471102 20 18272653424449434348
11543360 7 14333124221652963488
12326174 3 18196088837591472287
12491281 212 17988367065067626944
13294875 104 18267276808410492634
13464514 151 17977105656359296709
13764800 53 17894911806701817781
14350558 41 9583512144210623465
14817 1 11267357469953584426
15219456 202 18187650146056578139
15309172 13 18342741827373885383
15490181 7 18335127709172597819
15775835 57 18410572894240327031
16945 1 18201720604857536950
17844478 74 18187936100541922737
1813 80 16553705352245516286
18175812 5 18260553324686803181
18186145 218 18131356306071192636
18219364 16 18341339958575219273
19049666 15 17825947022845136901
21069387 34 16200161993065981372
21296965 12 18408880754688439079
21486144 27 18271524307628106124
21501502 16 18126278881939123550
21524375 3 18411133662371688275
21639500 275 18130499760527047629
231179 274 18336542724808089517
23382010 3 16916491657602709682
23419403 2 17621373108899268950
23557571 272 17968111798074531387
23559900 14 17313949597653710375
25 1 18342178834491935548
2748010 2 18057611069338333806
276578 36 17822008692500942210
298252 57 18131066043533729310
305870 269 18040986324329364394
3060560 45 18059566932587919711
3082319 5 16487253287465569724
528886 8 17847061068986995386
53812653 166 18260831470805416032
69090 78 18200591513716283383
7364860 26 17972030345156263899
74978 22 17774156937206184240
77492 1 16486977250054339471
81228 2 17758390056027398323
8272917 22 17773609208901521269
90316 7 15574708067517102341

> <PUBCHEM_SHAPE_MULTIPOLES>
312.43
6
2.06
1.3
0.01
0.78
-0.05
-3.37
0.02
-0.46
0.04
0.44
0.45
0.66

> <PUBCHEM_SHAPE_SELFOVERLAP>
654.951

> <PUBCHEM_SHAPE_VOLUME>
174

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$