5371002
  -OEChem-09042107023D

 37 37  0     1  0  0  0  0  0999 V2000
   -3.4035    0.5491    1.5046 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2907    0.7693   -0.6317 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9612    0.8326    0.7812 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2417   -0.4087   -0.6386 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6382   -0.5028    1.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8151   -1.7071   -0.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5999    2.1109   -0.9740 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3378    0.5173   -1.7485 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8890   -1.7257    0.7182 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9635    1.9778    0.9710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0295   -0.0757    0.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1316   -2.9798   -0.5082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2313   -0.0230   -0.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4487    0.3145    0.2990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7557    0.3511   -0.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1673    1.0083    1.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0105   -0.5910   -1.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7681   -0.5415    2.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6448   -0.5530    0.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0502    2.4538   -0.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3314    2.9048   -1.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0090    2.0186   -1.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0673    1.3319   -1.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8952   -0.4130   -1.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8503    0.4547   -2.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2748   -2.6762    1.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3678    1.9640    1.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8095    1.8996    0.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4906    2.9536    0.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9431    0.1219    1.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9041   -2.9977   -0.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6323   -3.8672   -0.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1296   -3.0678   -1.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3495   -0.2199   -1.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2536    1.3047   -0.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3852   -0.4767   -0.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6037    0.2628   -1.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 17  1  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  2  0  0  0  0
  6 12  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  2  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5371002

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.57
11 -0.29
12 0.14
13 -0.14
14 0.49
15 0.06
26 0.15
30 0.15
34 0.15
4 0.28
5 0.14
6 -0.28
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
3 2 7 8 hydrophobe
6 2 3 4 5 6 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
5

> <PUBCHEM_CONFORMER_ID>
0051F47A00000002

> <PUBCHEM_MMFF94_ENERGY>
31.374

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18334570226722684499
10980938 120 18408327670438368461
11067466 332 18260272914788206908
11471102 22 18261384503674115242
12346645 6 18408037407578722981
13134695 92 18114449068389025876
15501101 241 18265046946952300550
15775835 57 18271518796910551033
16945 1 18192683736448828090
18186145 218 18201729465617726645
20511035 2 18261115231016393386
20559304 39 18341336570020017793
20645477 70 18187365385931260503
20671657 1 18271249326510312247
21524375 3 17988635358752938824
21730867 7 18410852140287344659
22854114 111 18413106152272970361
230 275 18413114978204053129
23419403 2 17608900159215488342
23526113 38 17630075735232864166
23558518 356 17542226104687914108
2748010 2 18044631141241050308
276578 36 18408888472834269064
3060560 45 18341618104899651727
6333272 397 18200028576953491785
7364860 26 18201158737151712191
81228 2 17618512420209164247

> <PUBCHEM_SHAPE_MULTIPOLES>
302.82
6.06
2.35
1.33
8.66
1.23
-0.08
-2.22
1.38
-1.57
-0.23
-0.57
-0.32
-0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
601.699

> <PUBCHEM_SHAPE_VOLUME>
179.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$