17532
  -OEChem-10101915193D

 28 29  0     0  0  0  0  0  0999 V2000
    1.3780   -3.6114   -0.2015 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8354    2.1887   -0.1003 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.1210    1.8135   -0.3128 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0299   -1.2998    0.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1797   -0.4336    0.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3346   -0.5028    0.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0141   -2.5591   -0.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6067    0.3071    1.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3784    0.4835   -0.7873 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8832   -0.3637   -0.9779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3953   -0.8136    0.9792 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7371    1.1181    1.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5614    1.2073   -0.9369 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0138    0.4471   -1.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5785   -0.0900    0.8296 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4409    1.1880    0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6616    0.9205   -0.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0305   -1.6894    1.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0033   -2.3220   -1.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9132   -3.1601   -0.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0676    0.2637    2.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5533    0.7184   -1.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5760   -0.9033   -1.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3384   -1.6001    1.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0580    1.6902    2.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6138    1.9886   -1.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5497    0.4961   -2.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4278   -0.3248    1.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 18  1  0  0  0  0
  5  8  2  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
  6 11  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 12  1  0  0  0  0
  8 21  1  0  0  0  0
  9 13  1  0  0  0  0
  9 22  1  0  0  0  0
 10 14  2  0  0  0  0
 10 23  1  0  0  0  0
 11 15  2  0  0  0  0
 11 24  1  0  0  0  0
 12 16  2  0  0  0  0
 12 25  1  0  0  0  0
 13 17  2  0  0  0  0
 13 26  1  0  0  0  0
 14 16  1  0  0  0  0
 14 27  1  0  0  0  0
 15 17  1  0  0  0  0
 15 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17532

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
5
2
3
4

> <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 0.18
17 0.18
2 -0.18
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
3 -0.18
4 0.29
5 -0.14
6 -0.14
7 0.29
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
6 5 8 10 12 14 16 rings
6 6 9 11 13 15 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
0000447C00000001

> <PUBCHEM_MMFF94_ENERGY>
48.072

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18270133420775609057
10498660 4 18410857663789847661
11031198 65 18342454799141675975
11132069 177 18040158422418007821
12251169 10 16153705435763089825
12363563 72 8935006987814292128
12403259 415 18338812176937107918
12500047 106 18198341952302966370
12532896 13 18340768251421247910
12553582 1 8646217029011011440
12730499 353 18341058436876114123
13134695 92 17909817743884233734
13294875 104 18059840754365802138
13681431 1 17767691555200247702
13764800 53 18333736814479330169
13955234 65 18265338300638979771
14123255 52 18410855485993080108
14341114 328 16515694376232087725
15219456 202 18262245408847708723
15309172 13 18411422846925309291
15775835 57 18260826033587978384
16945 1 17749676306244581731
17134986 127 18412262843860281590
17834072 32 18338233885624970476
1813 80 11386361487798992314
18186145 218 18059868271872737266
18219364 16 18270972348379698025
18785283 64 18335422305638381618
200 152 10952059961094739576
20361792 2 7925915889155320939
204376 136 18411699919449700190
20645477 56 18196661906972879848
20645477 70 17987800696462858175
20671657 1 18267867177203470751
20871998 22 8790882977891525598
21296965 67 8862946073777116015
21524375 3 18336260227745349946
21618674 25 18335700512382103401
231179 274 18272652367908728080
23227448 37 17979356683469570716
23402539 116 18272082838234233820
23402655 69 17346604070754301745
23403322 49 10231769880537476756
23557571 272 18269843184076072745
23559900 14 17750529372981489095
25 1 17846789524238248322
2748010 2 17896606081316623983
3082319 5 15195569017455361329
3729539 64 18124623928335904518
458136 41 18341060648241218939
474 4 18413106160773656297
495365 180 18270106904069535907
5104073 3 18114751417619134249
633830 44 17702687487125451593
6442390 28 18340215201251503059
7364860 26 18267300919988165814
7808743 9 18264208195959400852
81228 2 17621309569311302090
90316 7 16588019100462016749
9925002 15 17472149843456699943

> <PUBCHEM_SHAPE_MULTIPOLES>
355.46
8.4
2.82
1.16
3.09
2.74
0.12
-8.08
-0.26
-1.6
-0.42
-0.23
-0.11
0.74

> <PUBCHEM_SHAPE_SELFOVERLAP>
731.69

> <PUBCHEM_SHAPE_VOLUME>
196.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$