65712670
  -OEChem-05102403243D

 24 25  0     0  0  0  0  0  0999 V2000
   -3.1136    0.1699    2.3482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2672    0.0895   -2.2665 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0852   -2.3847    1.1172 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.1255   -2.4241   -1.0772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1645    0.3752    1.1442 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2162    0.1282    0.0452 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3187   -1.8392    0.0138 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.9651    0.5932   -0.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5020    0.4362   -0.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8214   -0.5071   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4900    1.8854   -0.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1668    0.3419   -1.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2028   -0.3154    0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8715    2.0773   -0.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5377    0.2209    1.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6401    0.1758   -1.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7280    0.9769    0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8375    2.7551   -0.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6134    0.4474    1.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6710    0.3811   -2.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8835   -1.1629    0.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2804    3.0834   -0.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8036    1.1264    0.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2250    0.0146    0.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 16  2  0  0  0  0
  3  7  1  0  0  0  0
  4  7  2  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  5 19  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 24  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 11 18  1  0  0  0  0
 12 16  1  0  0  0  0
 12 20  1  0  0  0  0
 13 17  1  0  0  0  0
 13 21  1  0  0  0  0
 14 17  2  0  0  0  0
 14 22  1  0  0  0  0
 17 23  1  0  0  0  0
M  CHG  2   3  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
65712670

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.57
10 0.13
11 -0.15
12 -0.14
13 -0.15
14 -0.15
15 0.69
16 0.62
17 -0.15
18 0.15
19 0.37
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
24 0.37
3 -0.52
4 -0.52
5 -0.54
6 -0.49
7 0.91
8 0.03
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 anion
1 4 acceptor
1 5 donor
1 6 donor
6 5 6 9 12 15 16 rings
6 8 10 11 13 14 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>
9

> <PUBCHEM_CONFORMER_ID>
03EAB21E00000001

> <PUBCHEM_MMFF94_ENERGY>
52.9655

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.795

> <PUBCHEM_SHAPE_FINGERPRINT>
107287 299 18187653500373243460
11582403 64 16380229114899025581
12202030 40 17386867022811704291
12236239 1 17775568649621779484
12326174 3 18337389336219375490
12500047 106 15936672805560224869
12592029 89 18189314883807042003
13464514 151 17607225589794799860
13538477 17 17060335197935116289
13583140 156 17024851883459809320
15219456 202 17822007605536735712
15279307 12 17703793604529194495
15309172 13 18335706099844515672
15375358 24 17676480640657789637
15852999 172 16660910089748169123
16752209 62 16558453233070545405
16945 1 18411139117307013476
1813 80 17555754109420471654
18175812 5 17530961414719216372
18186145 218 18342462590381454964
18219364 16 18261110815578743488
18522853 266 15430025539683101536
19049666 15 17605551050886690245
19422 9 17418095416530369300
20279233 1 17603865594113718289
204376 136 18264488563061045152
20645477 70 18337943502695612647
21618674 53 17202784694435046609
21639500 275 18339355365952072904
21756936 100 17699032865479422352
22112679 90 17418090992492735536
23236772 104 17775288291462971625
23402539 116 16298654097314590455
23557571 272 16660651726048299277
23559900 14 16515954866773537090
23728640 28 15382741763886210051
2748010 2 18192157207675405140
4340502 62 18339942497251814379
474 4 17700683232437969776
53748568 43 17703798015344458597
633830 44 18129118834374337228
77492 1 17775567545878461940
81228 2 17398950969365553722
8272917 22 18270972228431758501
88987 49 15574714660254756935

> <PUBCHEM_SHAPE_MULTIPOLES>
311.43
5.88
1.94
1.56
0.86
1.08
0.11
-1.63
0
-1.94
-0.02
2.28
0.09
0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
675.761

> <PUBCHEM_SHAPE_VOLUME>
168.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$