630029
  -OEChem-03252314413D

 36 40  0     1  0  0  0  0  0999 V2000
    3.5094    1.2124   -0.4449 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9150   -0.4319    0.5695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0699   -1.8426   -0.3011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0653    1.8097    1.3736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9134    2.9628   -0.0402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4846   -2.1055    0.0241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7873   -3.3651   -0.2591 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8533   -1.1538   -0.4998 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7060   -0.2308   -0.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0209   -0.1413   -0.5312 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3505   -0.4951   -0.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5699    0.5547   -0.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9812    0.2065   -0.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1504    1.0792   -0.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1094    1.1772    0.0985 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3430   -1.0771   -0.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3674    0.3104    0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1893   -1.9522    0.6977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0926    1.8778   -0.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2774    2.1464   -0.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8104   -1.0871   -0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4149   -2.1994   -0.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3286   -1.5009    1.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2917    4.2457   -0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8058   -1.7489   -1.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5962   -0.2259   -1.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1211    1.9410   -0.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9002    0.4799   -0.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0391    0.4393    0.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6165   -2.7808    1.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7314    3.1293   -0.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8605   -1.8605    2.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8391    2.3954    1.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3521    4.3874    0.8383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0955    4.9849    0.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2171    4.4572   -0.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 14  1  0  0  0  0
  2 10  1  0  0  0  0
  2 23  1  0  0  0  0
  3 11  1  0  0  0  0
  3 22  1  0  0  0  0
  4 15  1  0  0  0  0
  4 33  1  0  0  0  0
  5 19  1  0  0  0  0
  5 24  1  0  0  0  0
  6 21  2  0  0  0  0
  7 22  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  2  0  0  0  0
  9 14  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 19  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 20  2  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 17 21  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 23  2  0  0  0  0
 18 30  1  0  0  0  0
 19 20  1  0  0  0  0
 20 31  1  0  0  0  0
 23 32  1  0  0  0  0
 24 34  1  0  0  0  0
 24 35  1  0  0  0  0
 24 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
630029

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.36
10 0.56
11 0.08
12 0.03
13 -0.17
14 0.08
15 0.42
16 0.03
17 0.06
18 -0.29
19 0.08
2 -0.36
20 -0.15
21 0.49
22 0.71
23 -0.07
24 0.28
3 -0.23
30 0.15
31 0.15
32 0.15
33 0.4
4 -0.68
5 -0.36
6 -0.57
7 -0.57
8 0.28
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
00099D0D00000001

> <PUBCHEM_MMFF94_ENERGY>
83.7931

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.649

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18412259541209902399
10319926 262 18052796098042308818
10411042 1 18410855503505602951
10616163 171 18339648939957359582
10967382 1 18339082712663796805
1100329 8 18338236097791382979
11132069 177 18271810051448549824
12236239 1 18040718061247166382
12422481 6 17833008052291332833
12553582 1 18411417323797820358
12633257 1 18270407083254579768
12788726 201 18335707100856479176
13140716 1 18411702058560029417
13583140 156 14476951251445171732
138480 1 15384154627626892221
14081887 123 18340750573593911472
14178342 30 18047457938713162466
14790565 3 18196104247982194313
15042514 8 18410293579664152486
15196674 1 18410294730688663407
15375462 189 18113616759714824818
15442244 35 18410856598326306247
16752209 62 18193563272551715868
16945 1 18194689167762800956
17349148 13 18273209828814810951
17492 89 18335981948425267826
19591789 44 18410012126410113775
20028762 73 18130787927728542183
20510252 161 18127970802516686784
20715895 44 17973998454154214757
20775438 99 16761645408709482399
21033648 29 16845281714332118082
21267235 1 18409739477665289822
221490 88 18047197633097568515
2334 1 18411425037580267269
23366157 5 17828479502803131469
23402539 116 18272079496644091791
23559900 14 18198056087189600057
3004659 81 18186238424893065830
3091708 16 9353103963788761928
314173 41 18266186208629047286
3178227 256 18337967744635574595
335352 9 18410575089680804695
34934 24 18338795731934599580
350125 39 18411425025201851945
352729 6 18050286968566455396
3680242 22 18264777558324869107
4409770 3 18044079164713221325
5104073 3 18411985797195138489
58807428 26 18196382411696485691
7064713 232 18128818538576369448
7364860 26 18052541268008837285
7471813 234 17697576037856892831
90316 7 18337390435488605112
9709674 26 18341902908460698990
9981440 41 17183619339122027745

> <PUBCHEM_SHAPE_MULTIPOLES>
452.82
8.21
3.65
0.81
2.17
2.24
0.15
-3.7
1.39
-1.56
0.05
0.31
-0.03
-0.94

> <PUBCHEM_SHAPE_SELFOVERLAP>
1041.753

> <PUBCHEM_SHAPE_VOLUME>
234.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$