133098
  -OEChem-12242201063D

 39 40  0     1  0  0  0  0  0999 V2000
   -0.3665    0.4140    1.2174 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3734   -0.3578   -1.5086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3766   -2.3881   -0.3081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8217   -0.9398   -1.9676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3423    1.3495    0.7207 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6817    2.6256    0.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3161    2.3057   -0.9297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2228    0.6440   -0.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1840    1.1517   -0.5235 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7951    0.2831    0.5030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2175    1.7223    1.9262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8585   -0.6224    0.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6191   -0.7849    0.8696 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3890    0.9152   -1.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8215   -1.0046    0.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2048   -0.1571   -0.8374 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083   -1.7017    1.9799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7275   -1.3056   -0.8027 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7037   -2.1492    0.5845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1369    3.1255    0.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4319    3.3356   -0.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9301    3.1932   -1.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2047    2.0554   -1.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9995    1.3298   -0.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6266    0.3640   -1.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0998    2.2983    1.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5342    0.8461    2.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6453    2.3314    2.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0943   -1.3413    0.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5133   -0.4012    1.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6877    1.5782   -2.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4273   -1.2794    2.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8292   -2.6427    1.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0476   -1.9150    2.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1904   -1.9454    1.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1302   -3.0794    0.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4929   -2.3417   -0.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4701    0.3280   -2.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9275   -2.8282   -0.9902 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  2 16  1  0  0  0  0
  2 38  1  0  0  0  0
  3 18  1  0  0  0  0
  3 39  1  0  0  0  0
  4 18  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 12  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 13  2  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 18  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 16  1  0  0  0  0
 14 31  1  0  0  0  0
 15 16  2  0  0  0  0
 15 19  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
133098

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.36
10 0.08
12 0.06
13 -0.14
14 -0.15
15 -0.14
16 0.08
17 0.14
18 0.66
19 0.14
2 -0.53
3 -0.65
31 0.15
38 0.45
39 0.5
4 -0.57
5 0.28
7 0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
3 3 4 18 anion
6 1 5 6 7 9 10 rings
6 9 10 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
9

> <PUBCHEM_CONFORMER_ID>
000207EA00000008

> <PUBCHEM_MMFF94_ENERGY>
54.5948

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.608

> <PUBCHEM_SHAPE_FINGERPRINT>
10042902 136 17131269202452854215
11221954 11 12902702491717645630
11471102 22 13254804512012537996
11578080 2 18267278994149023752
11582403 64 16157352696416858548
11725454 13 15575831918740427204
12202030 40 17131274541255185094
12363563 72 17631720673521599183
12400797 292 18191587660346268631
12553582 1 18411419522916196731
12596599 1 18269284469139850982
12633257 1 14117525376018963903
12824470 246 18341614841114655881
12892183 10 13110960972255384927
13583140 156 16127235686010616826
14576447 43 18335986453803198142
14739800 52 10739010952130852718
14787075 74 18341056332469356632
16752209 62 18272075068812241311
16945 1 17896058610472926960
17349148 13 17894627042159525186
18186145 218 15575292990591644672
200 152 18041279876869980180
20157964 124 10375054916940901779
20291156 8 18341612650618142047
20388580 30 18268143331042411615
20671657 53 18335413604029047093
21452121 199 17916858157587004665
21634736 98 18337957920937845694
21713013 43 17969496199099417215
21731516 1 18342455971810159689
22112679 90 18340779143278878129
23402539 116 18187657860255587860
23419403 2 15219143642341077496
23503958 8 17917153779948565966
23559900 14 17489593320579910520
23598288 3 18045795480873440609
238 59 17386286617989788143
2748010 2 17465982593006264896
3323516 105 17896318206880905107
568465 68 15267349491602802508
57096353 35 18114478781426415070
603831 33 18188495674877675232
7970288 3 18200875179406747951

> <PUBCHEM_SHAPE_MULTIPOLES>
367.53
7.09
2.6
1.66
1.13
0.2
-0.21
-5.2
3.04
1.01
-0.18
0.45
-0.11
-1.98

> <PUBCHEM_SHAPE_SELFOVERLAP>
777.687

> <PUBCHEM_SHAPE_VOLUME>
207.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$