644025
  -OEChem-10201905523D

 32 33  0     1  0  0  0  0  0999 V2000
    1.0894   -2.3705    0.8741 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7869   -1.8839    1.0031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6670   -1.4598   -1.4245 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7383   -0.2933   -0.5259 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5924    0.7797   -1.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9718    1.9576   -0.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7513    1.4741    0.8716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5491   -0.7096    0.7179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9873    0.4106    1.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6884    0.1234   -0.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5653   -0.7584    0.4823 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1014    1.4203   -0.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0817   -1.1370   -2.6291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8562   -0.3429    0.8093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3923    1.8356   -0.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2695    0.9541    0.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5302    0.3290   -1.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0999    1.1912   -2.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6079    2.6448   -0.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1307    2.5569    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7127    1.0612    0.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9785    2.3209    1.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6244   -0.0063    2.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0983    0.8329    2.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6062   -1.7618   -1.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5177    2.1305   -1.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4227   -0.4176   -3.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1655   -2.0567   -3.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1117   -0.8149   -2.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5525   -1.0181    1.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7224    2.8385   -0.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2762    1.2761    0.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  3 25  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 16  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  2  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
644025

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
3
5
4
6
7
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.18
10 -0.14
11 0.18
12 -0.15
13 0.27
14 -0.15
15 -0.15
16 -0.15
2 -0.57
25 0.36
26 0.15
3 -0.9
30 0.15
31 0.15
32 0.15
4 0.47
8 0.45
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 cation
1 3 donor
6 10 11 12 14 15 16 rings
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0009D3B900000001

> <PUBCHEM_MMFF94_ENERGY>
48.463

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
12251169 10 18260275156613669929
12326174 3 17984713207455654214
12423570 1 10788954008004263749
12491281 212 17917702466347148520
12696612 119 18041005067703949704
13024252 1 17896583154364200077
14181834 199 16197631853116330430
14817 1 8990099469528028974
15775835 57 18201716253955751344
15906896 17 18272646900388993055
16945 1 18261673666732112200
18981168 100 17560260053619437029
19837323 101 17060062583111914401
20511035 2 18341045212255123692
21296965 12 18272937119808211925
21524375 3 18272931592174979913
21731516 1 13407374983181965161
22112679 90 17052747730010766271
23419403 2 16470450551038961390
2748010 2 17470146078199290308
430814 3 18202008732749112706
5845 1 14182005917185556815
598444 67 17318168312163315993
81228 2 16484713557360511886

> <PUBCHEM_SHAPE_MULTIPOLES>
320.29
4.05
2.27
1.72
1.22
0.36
0.99
-1.87
-1.59
0.16
-0.12
-0.61
0.69
-0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
668.54

> <PUBCHEM_SHAPE_VOLUME>
181

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$