29970327
  -OEChem-05092411263D

 29 29  0     1  0  0  0  0  0999 V2000
   -1.2926    1.3216    1.7126 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5433   -1.3170    0.7575 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6064    2.1377   -0.0176 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4006   -2.5937    0.7348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7489    0.5931   -1.4481 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2169    0.8590    0.7227 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8074   -0.4561   -0.5817 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5954   -0.2687    0.1888 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1583    0.9688   -0.3022 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5136    1.0806    0.3836 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3201   -0.2097    0.2902 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2926   -1.5170    0.1006 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8864   -0.4750   -1.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0142    0.1278   -0.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1150   -0.2515   -1.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8968   -0.1101    1.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2875    0.9214   -1.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0704    1.9452    0.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1610   -0.1176    0.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4628   -1.8080   -0.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4530   -1.4123   -1.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1053   -0.5565   -1.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7488   -1.0007   -1.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1037    2.9033   -0.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0606   -3.4183    0.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1070    0.3973   -2.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8186   -0.0185   -2.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0217    0.3105   -0.9567 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3236   -1.3215   -1.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  9  1  0  0  0  0
  3 24  1  0  0  0  0
  4 12  1  0  0  0  0
  4 25  1  0  0  0  0
  5 13  1  0  0  0  0
  5 26  1  0  0  0  0
  6 14  2  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
29970327

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
19
9
21
16
10
6
25
23
2
13
7
22
15
18
4
12
20
24
5
3
17
8
11
14

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.34
10 0.34
11 0.28
12 0.56
13 0.28
14 0.57
15 0.06
2 -0.56
23 0.37
24 0.4
25 0.4
26 0.4
3 -0.68
4 -0.68
5 -0.68
6 -0.57
7 -0.73
8 0.3
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
01C94F9700000001

> <PUBCHEM_MMFF94_ENERGY>
26.6419

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.799

> <PUBCHEM_SHAPE_FINGERPRINT>
11769659 78 15697995240855166196
12423570 1 11437476662625113619
13024252 1 14273742896986762771
14617773 55 17984975991066859331
14911166 2 18408884048775257469
14943859 89 15936121959251911837
14993402 34 18260832609267233204
15775835 57 18267600008857430880
16945 1 18409166627632403027
18186145 218 18411135852778525172
19026448 5 15913334610445734330
200 152 17489583454886615852
20201158 50 18343303686579751894
20645476 183 17458349684122350458
20828058 34 18335707143468840662
21501502 16 17984994699918319206
228727 97 18201153265626809275
23236772 104 18202009785211227297
23402539 116 18201999906770602686
23493267 7 17167869642633932258
23559900 14 18410578410033324660
25 1 18187636960802333349
2748010 2 18120656000479969649
3286 77 17060333007765487448
353137 74 18340764858354359635
4175511 318 17240485818501188310
528886 8 18260255352872655221

> <PUBCHEM_SHAPE_MULTIPOLES>
267.09
5.62
1.82
1.17
3.16
0.44
0.07
-0.45
2.51
-0.14
-0.54
-0.46
-0.11
0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
535.565

> <PUBCHEM_SHAPE_VOLUME>
156.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$