14408096
  -OEChem-09042108083D

 40 41  0     1  0  0  0  0  0999 V2000
   -2.5951   -1.3156    1.3934 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5093    0.7986    1.9359 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5017   -3.2216   -0.4922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3013    0.9537   -0.6194 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1673    0.5142   -0.7547 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6566    1.0297    0.8869 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0777    1.4293    0.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3947   -0.8633   -0.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1685    1.0516    1.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1900   -0.0371   -1.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8500   -0.1979    0.5373 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4663    2.3322   -1.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5909    0.5655   -2.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3090   -0.5604   -0.8201 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7093    0.4801    1.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2558   -0.8980    0.8661 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6957   -2.0721   -0.6872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3656    0.0110    0.4756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2580    1.9377    1.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2608    0.1854    1.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5992    2.2416    0.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8834    1.8645   -0.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3488    1.1038    2.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5953    1.9629    0.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9703   -0.3140   -2.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3846    2.2911   -2.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4637    2.7435   -1.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2496    3.0749   -0.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6089    0.1652   -2.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9776   -0.0272   -2.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6434    1.5880   -2.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8750   -1.2716   -1.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5751   -1.7419    1.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5121   -2.0159   -1.7621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2424   -2.2504   -0.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8765   -0.8998    0.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7673    0.2412    1.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6364    0.8272   -0.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9619   -1.1127    2.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3069   -3.1149   -1.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 39  1  0  0  0  0
  2 15  2  0  0  0  0
  3 17  1  0  0  0  0
  3 40  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  6  9  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 15  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 16  2  0  0  0  0
  8 17  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 14  2  0  0  0  0
 10 25  1  0  0  0  0
 11 14  1  0  0  0  0
 11 18  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 16  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14408096

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
10
8
9
1
6
13
5
12
11
3
4
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.68
10 -0.29
11 0.42
14 -0.29
15 0.49
16 -0.14
17 0.42
2 -0.57
25 0.15
3 -0.68
32 0.15
33 0.15
39 0.4
4 0.14
40 0.4
5 0.14
7 0.06
8 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 3 donor
5 5 7 8 15 16 rings
6 4 6 9 10 11 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00DBD9A000000002

> <PUBCHEM_MMFF94_ENERGY>
56.7509

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 15410622535376102076
10948715 1 16271926059947773264
11067466 332 18261404346549668734
11471102 22 18261660537212143800
11680611 10 17758681435240787462
12326174 3 17386875926257829524
12382932 28 18261112997611819737
12423570 1 10576249506524515477
12491281 212 15553898813228107522
12654903 92 11314302849741028987
12808571 1 16701443684911821328
13027679 85 17477770078788523382
13172582 1 18262797492095735564
13764800 53 14620506874254984291
14115302 16 14129062512927038289
14178342 30 18339930406539067675
14223421 5 18270679749226563673
14787075 74 17199939278785978323
14817 1 8498204922908157078
15207287 21 18041823100038831955
15309172 13 18340751728808147480
15775835 57 17275098461638991443
15881359 60 18115568431324216391
16945 1 18342746229873775277
18981168 100 12318865077185138250
20344682 10 18201717400775030665
20511035 2 17908143178968885860
21731516 1 16951424125590933905
21756936 100 17558530655790993104
21947302 44 8862359999619637222
22445834 79 18129946654791844267
23236772 104 17130690838056673527
232386 152 16081084844653616626
23419403 2 17905593420146482543
2748010 2 18049707543350108214
296302 2 17968092079220578385
394222 165 17388276785692338668
427121 178 17774452688285201283
430814 3 15769487716197621648
568465 68 18268715081051506867
5845 1 10916203044108224437
7364860 26 17632021827674677558
81228 2 17897449380765254069

> <PUBCHEM_SHAPE_MULTIPOLES>
352.82
5.13
2.15
1.72
3.15
1.1
-0.15
0.32
2.5
-0.87
-0.56
-0.71
-0.37
0.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
747.654

> <PUBCHEM_SHAPE_VOLUME>
198.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$