434381
  -OEChem-05062406073D

 34 37  0     1  0  0  0  0  0999 V2000
    3.8879   -1.6883    0.8446 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5931    1.0440    1.4536 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3906    2.8933   -0.5536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7147    2.0701    0.2595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6643   -0.1432    0.2088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7584   -3.3925   -0.5462 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0906   -2.0792   -0.1907 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6865   -0.8488    0.3222 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1857   -0.8092   -0.0326 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7526    0.6058    0.1003 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9093    0.3341   -0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0091    1.5524   -0.8481 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5134    1.4050   -0.7615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5614    0.1991   -0.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1337   -1.0982   -0.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2693   -2.2938   -0.3010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4055    1.3151    0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5212   -1.2829   -0.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7667    1.1029    0.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3084   -0.1589    0.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9152    1.2731    0.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5655   -0.8923    1.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3451   -1.1739   -1.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8298    0.6170   -0.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3029    1.3485   -1.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9304    2.2135   -1.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6926   -2.8921   -0.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0170    2.3277    0.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8291   -1.6524    0.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9742   -2.2684   -0.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9185    1.9591    1.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3547    2.9547   -0.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4263    1.4706    1.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5731    1.5742   -0.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 29  1  0  0  0  0
  2 10  1  0  0  0  0
  2 31  1  0  0  0  0
  3 12  1  0  0  0  0
  3 32  1  0  0  0  0
  4 19  1  0  0  0  0
  4 21  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 16  2  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 15 16  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 28  1  0  0  0  0
 18 20  1  0  0  0  0
 18 30  1  0  0  0  0
 19 20  2  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
434381

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.68
10 0.28
11 -0.17
12 0.42
13 -0.29
14 0.03
15 0.09
16 0.54
17 -0.15
18 -0.15
19 0.08
2 -0.68
20 0.08
21 0.56
26 0.15
27 0.37
28 0.15
29 0.4
3 -0.68
30 0.15
31 0.4
32 0.4
4 -0.36
5 -0.36
6 -0.57
7 -0.73
8 0.44
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
5 4 5 19 20 21 rings
6 14 15 17 18 19 20 rings
6 7 8 11 14 15 16 rings
6 8 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
0006A0CD00000005

> <PUBCHEM_MMFF94_ENERGY>
55.6097

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.272

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18412536605260513743
10411042 1 17185880485438923095
10616163 171 18265901443707634630
10967382 1 18410577279396648557
11132069 177 18409164411571878353
11370993 70 18411696565375758009
12173636 292 18342171206703838743
12251169 10 18334853922608924288
12403260 363 18410848829078542901
12553582 1 17403737143297490758
12592029 89 18337116670215457515
12788726 201 17685213172359322762
13140716 1 18408605850811198699
13380535 76 18409170983056613451
13583140 156 16950823861109350861
138480 1 17762341310234330367
14178342 30 18049708905086810440
15196674 1 18410294709562044871
15442244 35 18408601448860129694
15536298 74 18341615884338080278
16945 1 18195808702638958518
17492 89 18336548304034677210
1813 80 17023461942211857558
18186145 218 18412546474725978164
19591789 44 18411421734713616695
19784866 9 18270401568943527961
20157964 124 18266175021104761837
20510252 161 18200041779640722715
20715895 44 18048310047293060989
21267235 1 18337119994272152891
21501502 16 18338513157198614158
21524375 3 18408604764411358403
23184049 59 18261109651621357980
2334 1 18410858788748915367
23402539 116 18201712968321366869
23463225 33 18334858298848276652
23558518 356 17830455342762975996
23559900 14 18202573873647480276
25147074 1 18115862083255624860
2748010 2 18337677403649099983
3091708 16 9049699232078536627
335352 9 18338237059652872670
350125 39 18337957787894216124
352729 6 18341056284723374615
42630746 31 18270403781041556767
474 4 18335424547500235017
5104073 3 18408608050208988337
6333272 397 18410578383255991043
633830 44 18202007586204036557
69090 78 18410853278501170215
7064713 232 18413101749525537616
7097593 13 18187912972623322378
7164475 11 18124872623389021022
7364860 26 18126851490894555791
7808743 9 18195528327512037944
7832392 63 18337953501875167662
8272917 22 18197505026185234333
9709674 26 18410301272383310695
9981440 41 17685775027428386600
9999458 23 18186806846529489526

> <PUBCHEM_SHAPE_MULTIPOLES>
391.97
8.3
2.81
0.81
3.41
1.01
0.08
-3.87
1.46
-0.69
-0.45
-0.55
-0.11
-0.72

> <PUBCHEM_SHAPE_SELFOVERLAP>
880.024

> <PUBCHEM_SHAPE_VOLUME>
204.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$