70629736
  -OEChem-04242401403D

 27 27  0     0  0  0  0  0  0999 V2000
   -3.6694    0.8717   -0.1586 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7297   -0.4412   -0.3212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1088    0.1503   -0.3233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6541    0.9719    1.4560 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4144   -0.5984   -0.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8662   -0.6552   -0.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7037    0.3869    0.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7866    0.1876   -1.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6493   -1.3312    0.7622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3708   -0.4921   -0.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6059    0.2408   -1.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7432   -1.2782    0.7032 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2667    1.8044    0.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1949    0.1826    0.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2829   -1.6514   -0.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3645    0.7584   -1.8347 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1239   -1.9483    1.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0782    0.8485   -1.9378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3337   -1.8513    1.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7650    2.1987    1.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1925    1.9060    0.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5371    2.4372   -0.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6714    0.8038   -0.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6043    0.4580    1.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4736   -0.8582   -0.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8311    0.7723   -0.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3120    1.6312    1.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2 10  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  6 15  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  9 12  2  0  0  0  0
  9 17  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70629736

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
6
10
16
15
8
11
5
12
14
4
2
9
17
7
13
3
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 0.3
10 0.08
11 -0.15
12 -0.15
13 0.14
14 0.14
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.18
26 0.5
27 0.5
3 -0.6
4 -0.6
5 0.03
6 -0.18
7 -0.28
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 3 acceptor
1 4 acceptor
3 7 13 14 hydrophobe
6 5 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0435B96800000006

> <PUBCHEM_MMFF94_ENERGY>
34.825

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.323

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 250 14562530678399841285
106641 1 16950573232450883000
11132069 177 17676210169271376447
11543360 7 17274814804882197887
11769659 78 11241965996966516224
11796584 16 12829208867190966561
12119455 92 18272646848928383518
12251169 10 17312823792278021630
12670543 26 13542194852543085721
12670546 177 13542166334018470664
13675066 3 17603307033369018671
13760787 19 17275097332073532135
14911166 2 13614235992592879758
14943859 89 17917709110550713950
14993402 34 15698000760246837266
15209294 21 18334856091203645785
16945 1 17095239232965878838
17834072 33 18272644679948735063
18186145 218 18410853252831489462
187816 3 13973966514866859670
19026448 5 17989199326492465551
200 152 8574714606967331790
20279233 1 16009036047304764259
20645476 183 16702294680983628830
21119208 17 16917349247113843700
212847 35 18333731325748489580
21293036 1 13902188188055237062
22485316 2 11963390756117044709
22854114 59 18040154002748759133
23402539 116 18130780187969601247
26918003 58 14634868647644499357
351380 180 18343299262463074912
4047638 21 18413672404897993142
474 4 18338515347621534912
53812653 166 18113896070138638338
83771 10 8430319034578060402

> <PUBCHEM_SHAPE_MULTIPOLES>
274.35
9.19
1.33
1.02
1.31
0.07
-0.05
3.23
-1.37
-0.39
-0.32
0.46
0.14
0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
546.855

> <PUBCHEM_SHAPE_VOLUME>
164.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$