5458714
  -OEChem-04262416033D

 34 36  0     1  0  0  0  0  0999 V2000
    0.2043   -0.9071   -0.1450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846    2.6368    0.0187 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9067    2.8270   -0.1450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4506    0.0741    2.4134 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2698    1.7526   -0.0385 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4554   -2.9879    0.0771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0167   -0.8652   -0.6056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5329    0.2477    0.2864 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0858    1.5030   -0.4649 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0038   -0.0483    0.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3912    1.7178   -0.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2032    0.4906   -0.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5634   -0.7509   -0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8876   -0.1203    1.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5970    0.5681   -0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4663   -0.2502   -1.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3238   -1.9206   -0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3504   -0.6044    0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7156   -1.8463    0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2367   -0.3946    0.9133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8153   -0.5248   -1.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7006   -0.5970   -0.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3440    0.3805    1.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2284    1.4245   -1.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7921   -0.2108   -2.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8268   -2.8877   -0.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5285    3.3961   -0.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4353   -0.5520    0.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9277   -0.4512    1.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1703   -0.6843   -2.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2025   -0.0139    3.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508    2.4971   -0.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8557   -3.7535    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4827   -0.8778    0.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2  9  1  0  0  0  0
  2 27  1  0  0  0  0
  3 11  2  0  0  0  0
  4 14  1  0  0  0  0
  4 31  1  0  0  0  0
  5 15  1  0  0  0  0
  5 32  1  0  0  0  0
  6 19  1  0  0  0  0
  6 33  1  0  0  0  0
  7 22  1  0  0  0  0
  7 34  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  2  0  0  0  0
 13 17  2  0  0  0  0
 14 20  1  0  0  0  0
 15 18  1  0  0  0  0
 16 21  2  0  0  0  0
 16 25  1  0  0  0  0
 17 19  1  0  0  0  0
 17 26  1  0  0  0  0
 18 19  2  0  0  0  0
 18 28  1  0  0  0  0
 20 22  2  0  0  0  0
 20 29  1  0  0  0  0
 21 22  1  0  0  0  0
 21 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5458714

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
10
5
3
8
7
11
6
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.36
10 -0.14
11 0.42
12 0.09
13 0.08
14 0.08
15 0.08
16 -0.15
17 -0.15
18 -0.15
19 0.08
2 -0.68
20 -0.15
21 -0.15
22 0.08
25 0.15
26 0.15
27 0.4
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.45
32 0.45
33 0.45
34 0.45
4 -0.53
5 -0.53
6 -0.53
7 -0.53
8 0.42
9 0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 donor
1 5 donor
1 6 donor
1 7 donor
6 1 8 9 11 12 13 rings
6 10 14 16 20 21 22 rings
6 12 13 15 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
693

> <PUBCHEM_CONFORMER_ID>
00534B1A00000001

> <PUBCHEM_MMFF94_ENERGY>
61.0332

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.86

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18266456504365432206
10622 236 17915432043830491327
11471102 20 18408603694922271276
11796584 16 16298102077789168290
12107183 9 17983587295059510177
12236239 1 17918277580154126743
12363563 72 18262523585062643722
12553582 1 18411707560576555390
12596602 18 17346878966125770010
13134695 92 18409729573270180444
13140716 1 18051129491353394528
13533116 47 18272931648167641539
13544653 18 18334861584545743942
13862211 1 18337952295353893374
14386348 63 17749111114497417603
14739800 52 16629947945847908744
14790565 3 17904211669645433284
15196674 1 18410291372035073284
15375358 24 17894629287741709521
15375462 189 18131070445864379064
15848702 151 18412546492180173223
16945 1 18409453621995776644
17349148 13 17703790336238345807
17357779 13 18187356615001335509
1813 80 18271819964533814902
18222031 100 18272653420070240094
200 152 18343580750846491541
20028762 73 18201433649603849286
20511986 3 17988913488287794521
20645477 70 18334008397993318702
21065198 48 18059862748539494169
21267235 1 18412548682798312006
21285901 2 17894622647764436023
21641784 216 17969240974999834684
221357 26 18261099769619210469
221490 88 18335983056821313316
23175994 123 18040157314432503077
23559900 14 16950287303851516634
2748010 2 18265326210585466844
2871803 45 18114461171828645906
312423 11 18339654325993470030
33824 294 18409163350994349208
34797466 226 16371020610447824271
46194498 28 17676482912758767413
465052 167 18343023302314244911
474 4 18126563655182238032
5104073 3 18340486668706066289
5281201 14 17967249784499013973
5283173 99 17969491624690215293
602551 16 15267053804658301215
7288768 16 16193633273572710384
77492 1 17846787342584791921
7970288 3 18338513015328524094
9709674 26 18260550013035058673

> <PUBCHEM_SHAPE_MULTIPOLES>
411.66
10.29
2.34
1.12
5.09
0.57
-0.38
-4.7
0.64
-3.36
0.13
1.57
-0.08
-0.35

> <PUBCHEM_SHAPE_SELFOVERLAP>
916.847

> <PUBCHEM_SHAPE_VOLUME>
217.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$