70398809
  -OEChem-04262414513D

 25 25  0     0  0  0  0  0  0999 V2000
   -2.2323    0.0107    0.7625 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0407    2.0346    0.1635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4873   -0.0520   -1.5635 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8704   -0.3546    0.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3443   -0.5053    0.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2825    0.9098    0.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0795   -1.4960    0.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8872   -0.1089    0.5952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0964    1.0325    0.4629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2991   -1.3733    0.5552 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7731   -0.2847   -1.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9614    0.0264   -0.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4268    0.1607   -0.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8750    0.1967    0.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6685   -1.5042    0.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5222   -2.4881    0.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5616    2.0148    0.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9094   -2.2665    0.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2771   -0.9953   -2.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8544   -0.4249   -1.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5329    0.7259   -1.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4625    2.8149    0.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7620   -0.6849    0.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9848    0.1593   -1.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6153    1.1045    0.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2  6  1  0  0  0  0
  2 22  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 16  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  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  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70398809

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
20
16
23
25
12
24
10
7
17
21
8
26
22
19
3
5
9
11
18
14
6
4
13
15
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.23
10 -0.15
12 0.66
13 0.06
16 0.15
17 0.15
18 0.15
2 -0.53
22 0.45
3 -0.57
4 -0.14
5 0.14
6 0.08
7 -0.15
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 11 hydrophobe
1 2 donor
1 3 acceptor
6 4 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0432335900000001

> <PUBCHEM_MMFF94_ENERGY>
32.6321

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11031198 65 18113617859052476431
11206711 2 18336831875118276468
11401426 45 18341886381731803802
11471102 20 18408881824092980641
11769659 78 16056879087794523382
12138202 97 17603311465802019131
12932764 1 17749096812277466523
13380536 243 18186524310721983662
13380536 305 18408884066113395000
14350558 41 15913054205074103844
14911166 2 18410018732185742654
14943859 89 16225769622586210800
14993402 34 18272375256565912686
15279308 100 18260268589808887172
15775835 57 18186239528393842039
16945 1 18410295796130807298
18186145 218 18410848880528505661
19422 9 17846214509990692007
201361 129 13840535229791320988
20645476 183 17459202909688489322
20645477 70 18202280325217039567
20671657 53 18343023255274994640
21119208 17 17847059965438661903
21293036 1 18335143085371496446
22485316 2 14692562217556047479
22713019 99 18131359583268682094
23402539 116 18200033928846784886
23402655 69 18336538318867852773
25 1 18260265218180503563
2748010 2 18121789584368271570
3060560 45 18341888576149226222
4990 188 18343306967776653519
528886 8 18410569582978966571
81228 2 16170561718085412243

> <PUBCHEM_SHAPE_MULTIPOLES>
249.93
6.52
1.37
1.04
3.06
0.23
0.38
0.08
2.34
-0.78
-0.27
-0.06
-0.04
0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
514.865

> <PUBCHEM_SHAPE_VOLUME>
143.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$