521716
  -OEChem-04192419373D

 35 35  0     0  0  0  0  0  0999 V2000
   -0.1782   -0.6826    2.1023 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1718    0.9508   -2.2863 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8757    0.6358    0.4040 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8617   -0.1164    1.2184 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0363    0.7001   -0.9736 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0350   -0.4325   -0.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8786    1.3466    0.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5286   -0.0761   -0.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401   -1.8701   -0.8267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8376    1.2074    1.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5798    2.1693   -0.8778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6192    2.0950    0.6831 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5087   -0.4048    1.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6996    0.4870   -1.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6687   -2.8287   -0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6787    0.4061    0.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6470   -3.5868   -0.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0894   -0.7957    0.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9375   -0.2055   -1.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1925   -2.1786   -0.7752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1377   -1.9255   -1.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3841    0.6503    2.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7592    0.6887    1.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1250    2.1908    1.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9303    2.3265   -1.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4880    1.6658   -1.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8741    3.1569   -0.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1554    1.7262    1.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9521    3.0967    1.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1075    2.3439   -0.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2827   -0.2236    2.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5861    1.1947   -1.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4104   -2.9779    1.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1784   -4.2920    0.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9366   -3.5173   -1.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 14  2  0  0  0  0
  3 16  2  0  0  0  0
  4 13  1  0  0  0  0
  4 16  1  0  0  0  0
  4 31  1  0  0  0  0
  5 14  1  0  0  0  0
  5 16  1  0  0  0  0
  5 32  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 15  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 15 17  2  0  0  0  0
 15 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
521716

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
2
5
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.57
13 0.57
14 0.57
15 -0.29
16 0.69
17 -0.3
2 -0.57
3 -0.57
31 0.37
32 0.37
33 0.15
34 0.15
35 0.15
4 -0.49
5 -0.49
6 0.12
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 17 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 donor
4 7 10 11 12 hydrophobe
6 4 5 6 13 14 16 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>
5

> <PUBCHEM_CONFORMER_ID>
0007F5F400000001

> <PUBCHEM_MMFF94_ENERGY>
67.5118

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.636

> <PUBCHEM_SHAPE_FINGERPRINT>
12326174 3 17609498220220547291
12423570 1 11966824492239044623
13024252 1 14779531375615890156
13380536 261 17467083267836656756
14617773 55 17898575533969003044
14648413 74 17473267574346236321
14817 1 12127651260593021530
15852999 172 18044094558171058049
15906896 17 18187654642708197243
16945 1 18335696191096254092
18410436 195 17548692336691979447
19765921 60 17345199895731913937
20233049 118 17975391818986271799
20600515 1 17196871684046788390
21524375 3 18260269607558225120
22112679 90 17904784506153899783
23402539 116 18129653222831858303
23419403 2 16411588200055935430
2748010 2 18193297212086231367
305870 269 18124035632935923568
427121 178 17844551953851746715
430814 3 18263626386635063338
5845 1 11484879400152727134
7364860 26 17763748685138345961
81228 2 18196379340552438059

> <PUBCHEM_SHAPE_MULTIPOLES>
322.28
3.69
3.08
1.62
1.28
3.96
0.05
-2.77
-0.62
-1.64
0.46
-0.08
-0.37
-0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
663.48

> <PUBCHEM_SHAPE_VOLUME>
183

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$