162749
  -OEChem-04192412543D

 33 35  0     0  0  0  0  0  0999 V2000
    5.9863    0.3784    0.0010 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2719   -0.7196   -0.0015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4267   -0.4870   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7315    0.6610    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3627    0.0463    1.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3637    0.0497   -1.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8898    0.1450    1.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8909    0.1480   -1.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2161    0.5415   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8886   -0.4342    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7854    1.4708    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9999    0.7353    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6299   -0.6056   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3692    1.0540    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5341   -1.6661   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3028    0.0086    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8903   -1.3261   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9660    1.7354    0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9891    0.5570    2.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0691   -1.0076    1.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0699   -1.0038   -1.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9910    0.5631   -2.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2893   -0.3588    2.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1928    1.1987    1.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1940    1.2018   -1.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2910   -0.3539   -2.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2920   -0.9509    0.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2926   -0.9488   -0.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2661    0.5948    0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6676    2.5453    0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6899    2.0920    0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2062   -2.6987   -0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6262   -2.1277   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2  9  1  0  0  0  0
  2 13  1  0  0  0  0
  3  7  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  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  2  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 31  1  0  0  0  0
 15 17  2  0  0  0  0
 15 32  1  0  0  0  0
 16 17  1  0  0  0  0
 17 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
162749

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
9
4
2
10
11
3
6
7
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.18
10 0.27
11 -0.15
13 0.14
14 -0.15
15 -0.15
16 0.18
17 -0.15
2 -0.28
3 -0.81
30 0.15
31 0.15
32 0.15
33 0.15
4 0.18
7 0.27
8 0.27
9 -0.04

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 cation
5 2 9 11 12 13 rings
6 12 13 14 15 16 17 rings
6 3 4 5 6 7 8 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>
00027BBD00000001

> <PUBCHEM_MMFF94_ENERGY>
22.143

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.475

> <PUBCHEM_SHAPE_FINGERPRINT>
11287383 113 17240767306616060156
11471102 20 18408886239630590696
11796584 16 16081087069821073736
12107183 9 17267241111155589827
12236239 1 17775568636857950113
13167823 11 17989488511072408015
13533116 47 17703790280082413615
13760787 5 18412827975873334620
13862211 1 18410291377205714282
14251764 18 18130792248928864665
14252887 29 18130232571070616310
14386348 63 17894633655934485051
15375358 24 17821731632449944402
15375462 189 17989202629369425082
15788980 27 14634873045807029152
15961568 22 15792302621434739836
17834072 33 18060699511073915917
17834072 8 8574712421092702856
1813 80 18270977764365470556
19489759 90 16008464330695363773
200 152 18342454833628027937
20279233 1 17676211264187174931
20645477 70 18334572391708513674
21065198 48 17846223202477082603
21267235 1 18341900667072735030
21641784 216 18115043917656289172
22646028 1 17989203737613418531
23035841 295 17346600768414775894
23402539 116 15482666875519740997
23402655 69 18340481179758986436
23557571 272 16877656842516833596
23559900 14 16153712067303494716
26918003 58 18335142007450646065
2871803 45 18114181895806534658
300161 21 17703784808240817633
3268164 11 16009018493699839311
33824 294 18334575716181993130
34797466 226 16660659444131300534
3545911 37 18410012156490618118
42630746 31 18413109468341007854
474 4 17843671408067898640
5104073 3 18267296539601293320
542803 24 17346600772261213625
602551 16 15267047186087311278
7495541 125 16950851392081995988

> <PUBCHEM_SHAPE_MULTIPOLES>
340.87
12.18
1.24
0.98
1.87
0.16
0
1.27
0
-1.13
0
1.14
-0.03
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
725.147

> <PUBCHEM_SHAPE_VOLUME>
191.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$