1480420
  -OEChem-04262410513D

 29 31  0     0  0  0  0  0  0999 V2000
    5.2359    0.6359   -0.3140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2110    0.1023   -0.0201 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0969    1.4587   -0.0902 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9208   -1.5914    0.1326 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8789    1.0617    0.0786 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1795   -0.8523    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2395   -0.4627   -0.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5538   -0.2823    0.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4980   -2.1550    0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8595   -0.3427   -1.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9632   -0.2133    1.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2957    0.8761    0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9507   -2.4517    0.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3512    1.9055   -0.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2024    0.0262   -1.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3062    0.1557    1.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9258    0.2756   -0.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7126    0.9779    0.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9163    0.8760    0.9170 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2130   -2.9703    0.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3089   -0.5326   -2.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4930   -0.3019    2.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1997   -3.5234    0.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5182    2.9724   -0.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6797    0.1182   -2.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8085    0.3348    1.9509 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4810    1.7225    1.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9465    1.1513    0.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9667   -0.0290    1.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3 14  2  0  0  0  0
  4  8  1  0  0  0  0
  4 13  2  0  0  0  0
  5 18  3  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 20  1  0  0  0  0
 10 15  1  0  0  0  0
 10 21  1  0  0  0  0
 11 16  2  0  0  0  0
 11 22  1  0  0  0  0
 12 14  1  0  0  0  0
 12 18  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 17  2  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 26  1  0  0  0  0
 19 27  1  0  0  0  0
 19 28  1  0  0  0  0
 19 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1480420

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.36
10 -0.15
11 -0.15
12 0.02
13 0.38
14 0.14
15 -0.15
16 -0.15
17 0.08
18 0.54
19 0.28
2 0.6
20 0.15
21 0.15
22 0.15
23 0.06
24 0.15
25 0.15
26 0.15
3 -0.71
4 -0.58
5 -0.56
6 -0.06
7 0.03
8 -0.03
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
5 2 3 8 12 14 rings
6 2 4 6 8 9 13 rings
6 7 10 11 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
001696E400000001

> <PUBCHEM_MMFF94_ENERGY>
56.1573

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.651

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17761774366299343075
10498660 4 18410857650698840797
11132069 177 18408892827741183853
12236239 1 17675925417244921618
12390115 104 18128829538489274457
12403259 118 17530973462514159349
12403814 3 17313100844071459445
12616971 3 17022903484324645166
12730499 353 17632301167820527022
12788726 201 17318475432733487386
13140716 1 18264213672263853281
13583140 156 16588023515899256501
13911987 19 16486699185988855448
13965767 371 17464823367958153636
14739800 52 17974851989301084876
15375358 24 17988926677989682286
17539 30 17913479414279627871
17980427 23 18263360442350045900
19862831 5 13470401171566186900
200 152 15502648347232985162
20279233 1 17917436427535588702
20510252 161 18341900692388832355
20645477 56 18411421712911446732
20645477 70 16629973118587959198
21033648 29 17702931665392232320
22224240 67 18410865339671275137
23402539 116 18340762723602789006
23557571 272 18200879594336916326
23559900 14 18343029869999378158
2916195 48 18201716245339462481
3472631 163 18335987548903840388
350125 39 17976262335509864951
3545911 37 18410014312796114508
474 4 16879642711515874100
5104073 3 18408888412531096218
573450 72 18260819441277493754
59755656 520 18409724054137101815
7364860 26 18125158225766044703
77492 1 17531246201194937270
8863177 126 12030060782715220501

> <PUBCHEM_SHAPE_MULTIPOLES>
365.22
10.95
1.87
0.99
3.74
0.83
0.13
-5.65
-1.19
-2.04
-0.11
1.15
0
0.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
804.416

> <PUBCHEM_SHAPE_VOLUME>
195.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$