57029998
  -OEChem-05042406433D

 34 34  0     1  0  0  0  0  0999 V2000
    5.1458   -0.2849   -0.9542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8716   -0.9700    0.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0794   -0.8704   -0.7467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1181    0.1647   -0.2989 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3842    0.4210    0.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4685    1.5500   -0.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1157    1.5304    0.4355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2913   -1.7652    1.4847 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2361   -1.7604   -0.4976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3142    0.1902   -1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9515    0.5345    1.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0472    0.8253    0.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1095    0.0270    0.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1532    0.4079   -0.7652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5567   -1.8535   -0.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7201   -0.5963   -1.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4947   -0.1126    0.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1261    2.2156    0.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3617    1.9921   -1.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7223    2.4985    0.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4384   -1.9728    2.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0344   -1.2248    2.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7265   -2.7330    1.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6435   -1.1969   -1.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0591   -2.0305    0.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1603   -2.7026   -0.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0091    0.4489   -2.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0553    0.9260   -0.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8043   -0.7886   -1.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1633   -0.3611    1.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9232    1.3554    2.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9659    1.7454   -0.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2434   -0.8912    0.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9908    1.3509   -1.3133 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  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 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 12  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  2  3  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57029998

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
15
24
6
26
5
29
18
27
14
10
16
13
21
25
19
28
12
9
22
23
3
20
17
8
7
4
11
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.57
11 0.28
12 -0.29
13 -0.14
14 0.5
2 0.14
20 0.15
32 0.15
33 0.15
34 0.06
5 -0.28
6 0.14
7 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0366356E00000001

> <PUBCHEM_MMFF94_ENERGY>
21.4015

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18127960910864170987
10726558 24 18337955588670123693
12119455 92 14273727460747863000
12138202 97 18186518825964662507
12186901 62 18040722501610172411
12251169 10 8142080979040537284
12403814 3 10735876166463197883
13024252 1 12324238395105493283
13214271 11 13190342378521803593
13549 16 18342457032561508732
14911166 2 18413384345504354677
14943859 89 17312821584865343472
14993402 34 18040992942784413533
15163728 17 17242163544612511861
15342168 16 14201409295755778902
15775835 57 16588019117314480316
16945 1 18199729445556092321
17870717 6 17988098716006852108
18186145 218 18272640255905904537
18534176 82 18261681453444477594
187816 3 18411416215601364173
19784866 240 16200157607508882388
200 152 15841551873008725540
20201158 50 17775571939983187046
20279233 1 17917710232286037304
20645476 183 17749103422000195355
20645477 70 17632863014826897652
20671657 53 16272207509307784640
20871999 31 18334857259371323453
21119208 17 18261112980643122524
21501502 16 18126279744990160227
21637258 2 15051437328558227493
22713019 99 17989481944035679583
22802520 49 18269555107745320936
23402539 116 18272087158681391140
23403322 49 17417818297014396302
23493267 7 18113899376973416875
23559900 14 18130783499874916864
26918003 58 14117796916329980884
2748010 2 17979617259272049385
3286 77 16343696672803115753
4175511 318 17967250909891221340

> <PUBCHEM_SHAPE_MULTIPOLES>
282.24
7.42
1.64
1.23
6.97
0.33
-0.16
-1.08
4.14
-0.81
-0.27
-0.08
0.22
0.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
559.012

> <PUBCHEM_SHAPE_VOLUME>
167.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$