9582581
  -OEChem-05132418003D

 27 28  0     0  0  0  0  0  0999 V2000
   -3.6451    2.2135    0.0047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7043   -1.5468   -0.0013 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4431   -1.1268    0.0013 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0292   -1.2757   -0.0029 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9283    0.6911    0.0023 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6469   -0.3453    0.0010 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0309    0.9787   -0.0026 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3329   -0.0164   -0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7071   -0.5948    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2566    1.0511    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7657    0.4273   -0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -0.3638    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2083   -1.1328    0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7497   -1.0215    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4264   -0.4620    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4480    0.9283   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2338    1.5958   -0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4488   -2.5299   -0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9627    1.0296   -0.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9656    1.0230    0.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4329   -0.4392   -0.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3361   -2.1375    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1795   -2.2166    0.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7579   -2.1281    0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3570   -1.0215    0.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3856    1.4722   -0.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1962    2.6802   -0.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 18  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 22  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 14  2  0  0  0  0
  7 12  1  0  0  0  0
  7 17  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 16  2  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9582581

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
23
27
33
11
7
24
25
22
34
4
28
6
30
21
32
26
13
31
29
2
14
20
17
18
19
5
3
15
16
12
8
9
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.57
10 0.78
11 0.06
12 0.4
13 -0.15
14 0.3
15 -0.15
16 -0.15
17 0.16
18 0.4
2 -0.41
22 0.4
23 0.15
24 0.06
25 0.15
26 0.15
27 0.15
3 -0.41
4 -0.49
5 -0.66
6 -0.49
7 -0.62
8 0.39
9 0.55

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 donor
1 3 donor
1 4 acceptor
1 5 donor
1 6 acceptor
1 7 acceptor
6 2 4 5 8 9 10 rings
6 7 12 13 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
6

> <PUBCHEM_CONFORMER_ID>
009237F500000001

> <PUBCHEM_MMFF94_ENERGY>
42.6288

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.806

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18261388927970542933
10354089 29 18113338613659333248
10595046 47 18410854386544814230
12107183 9 17687741645249109738
12596602 18 16660648496069830256
12916748 109 18408327678637990786
13081056 2 18410856555582335596
13167372 99 18270685259654183225
13167823 11 18409163312076464658
13897977 58 18410575098091299773
14251764 18 18187078469536583658
14252887 29 13912317959324028778
14341114 176 18408610266069168816
15196674 1 18410856560025190752
17834072 33 18413386557655163750
17834072 8 18272940406101557566
17844677 252 18412553084960104304
19489759 90 15574710284031293989
20281389 69 18261109656153981261
20300324 65 18343580763710456831
20645477 56 18410014321286023647
20645477 70 17417540107767347366
21267235 1 18410019831307103666
212847 35 18410575102618570560
21652331 79 18408603660335926405
23402539 116 18341044194363835535
23402655 69 18342457063011414758
23559900 14 18341045302343903120
245318 6 16738064169701218388
26918003 58 11025794306022300078
300161 21 18187356632070453867
351380 180 18410011052599503584
3545911 37 18411702080092576134
4073 2 18040722510886240898
4214541 1 18410856546839439620
42788 4 18410856564061571782
474 4 17749676280754235844
5104073 3 18408885127091728106
542803 24 17632861918797912026
54446538 1 18410291402284525488
77779 3 18410575089327493222
90127 26 18335713732222817018

> <PUBCHEM_SHAPE_MULTIPOLES>
314.1
14.34
1.65
0.58
1
0.42
0
2.92
-0.01
-0.26
0
0.05
0
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
666.153

> <PUBCHEM_SHAPE_VOLUME>
171.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$