14134311
  -OEChem-03242316313D

 29 31  0     1  0  0  0  0  0999 V2000
    2.9255    0.4716   -0.1057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9865   -1.8299    0.0595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8484    2.2900   -0.1971 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6887    2.2849   -0.6563 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9705   -1.7566   -0.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6138   -1.1164   -0.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9509   -0.8331    0.5149 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5174    0.2824   -0.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7311    0.9288   -0.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5394   -1.9116   -0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8934    0.1422   -0.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7604   -1.2406   -0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7438    1.1060   -0.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3757   -1.3599    0.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2890    0.3980   -0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9053   -0.8293    0.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8326    2.9735    1.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9626   -2.7394    0.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2402   -1.8892   -1.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6884   -0.7045    1.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4895   -2.9941   -0.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4675   -2.3439    0.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6991   -1.4360   -0.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0697   -0.6708    0.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7846    1.3583   -0.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9369   -1.1438    0.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7348    2.7379    1.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8169    4.0488    0.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0564    2.7128    1.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 13  1  0  0  0  0
  2 12  1  0  0  0  0
  2 16  1  0  0  0  0
  3  9  1  0  0  0  0
  3 17  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7 14  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
 14 22  1  0  0  0  0
 14 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 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14134311

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.43
10 -0.15
12 0.14
13 0.63
15 -0.15
16 -0.01
17 0.28
2 -0.28
21 0.15
25 0.15
26 0.15
3 -0.36
4 -0.57
5 0.14
6 -0.14
7 0.28
8 0.09
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 4 acceptor
5 2 11 12 15 16 rings
6 1 5 6 7 8 13 rings
6 6 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00D7AC2700000002

> <PUBCHEM_MMFF94_ENERGY>
50.3487

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.59

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18412257359377240887
10130415 120 18408884066044920659
10967382 1 18266179624227781071
11132069 177 18342451526055057530
11471102 20 18335696173979903007
12032990 46 18408889559324221659
12382932 28 18413673517305059459
13140716 1 18410860983693735003
14178342 30 18123183503208872880
15196674 1 18409166627453191254
15375462 189 18113617863284199099
15375462 478 18341325630690952750
15442244 35 18409449180492943494
15536298 74 18340768238625555342
16945 1 18339371755420531143
17804303 29 18342175531989262506
193761 8 17834959663807767071
19591789 44 16750730650530701290
200 152 18272075102940040231
20510252 161 18271803458963868752
20559304 39 18408605876987138742
21029758 11 18341602733728371093
21041028 32 18339093652567881761
21267235 1 18409175410735606299
21501502 16 18265617761244210919
2297311 6 18343029856988018374
2334 1 18266743673840737591
23388829 49 18410854343452495628
23402539 116 18270105838596081735
23463225 33 18408886277805352503
23559900 14 18340760486441889712
2748010 2 18338799047301263935
335352 9 18337107843957158167
5104073 3 18409449201952047611
537710 114 18337960085796372733
53812654 25 18272083941539513111
7364860 26 18339642373141936500
81228 2 18194133927349457499
8809292 202 18187368735293815859
90316 7 17680975311454385552

> <PUBCHEM_SHAPE_MULTIPOLES>
326.37
5.95
2.73
0.73
1.65
1.69
0.07
-2.75
0.66
-0.39
0.28
0.09
0.22
-0.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
724.598

> <PUBCHEM_SHAPE_VOLUME>
176.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$