107305
  -OEChem-06192423153D

 25 25  0     1  0  0  0  0  0999 V2000
    3.8809   -0.2955    0.3917 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9598    1.4154   -0.3651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0035    0.1874   -0.1313 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6910   -1.1082    0.0722 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9764   -0.9329    0.8956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8724    0.1834    0.3679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0854    1.4832    0.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8376    1.3000   -0.6014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9512   -1.8034   -1.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3815    0.3694   -0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1953   -0.7986    0.4420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0417   -1.7740    0.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6974   -0.6903    1.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5370   -1.8741    0.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7232    0.3247    1.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2841   -0.0917   -0.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7194    2.2663   -0.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7934    1.8181    1.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1118    1.0888   -1.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2642    2.2328   -0.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4095   -2.7855   -1.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6156   -1.2211   -1.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0133   -1.9523   -1.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0746   -1.6668   -0.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9314   -1.0384    1.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
107305

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
15
17
18
23
13
27
8
14
20
24
10
9
26
12
6
25
16
11
7
2
19
5
21
3
22
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.29
10 0.57
11 0.35
2 -0.57
3 -0.66
4 0.3
8 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
6 3 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0001A32900000001

> <PUBCHEM_MMFF94_ENERGY>
16.2151

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
12251169 10 18334865982661034849
12932764 1 18201161074040935680
13024252 1 16588020199878360435
13380535 76 18194120720815879353
14325111 11 18338517434896298616
14577589 140 18341331119664542006
15076042 46 18410582772770817273
15775835 57 18272932708697373171
16945 1 18261683566747553243
18185500 45 17692534833062282207
20645464 45 17703791414143118510
20871998 184 18343023315193611839
23235685 24 18270676446396927408
23402539 116 18411411805244769327
23552423 10 17968945326023832476
2748010 2 17978794502003513398
369184 2 17060050445566004043
5084963 1 18409448051117115369

> <PUBCHEM_SHAPE_MULTIPOLES>
217.39
4.82
1.7
0.93
4.05
0.07
0.1
-0.24
-1.19
-0.65
0.4
-0.25
0.29
-0.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
414.658

> <PUBCHEM_SHAPE_VOLUME>
133.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
