101618840
  -OEChem-03252313183D

 39 41  0     1  0  0  0  0  0999 V2000
    3.8697   -0.6613    0.5056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5140   -0.1826   -0.9167 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2597    1.4366   -0.2124 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5072    0.0191   -0.8917 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1407   -0.6247    0.3890 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4542    0.6295    1.1318 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6342   -1.0094    0.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9933   -0.3884   -1.0040 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1225    2.0804   -0.4930 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9197    0.3328    1.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3099    2.5231   -0.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7077   -0.2866    0.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2987    1.4881    0.2536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5595    0.0727   -0.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7787   -2.2733   -0.5119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0855   -1.3539    1.7917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1125   -1.8024   -1.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0330   -0.1249   -1.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3726   -1.5414    0.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1024    0.9976    1.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4987    0.2977   -1.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3130    2.0566   -1.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0904    3.1421   -0.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9454   -0.3733    2.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4231    1.2535    1.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    2.8720   -1.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3431    2.1963   -0.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1723    3.3851    0.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1986    2.0747    0.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1748    1.5313    1.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1306   -3.0831   -0.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5074   -2.0678   -1.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8083   -2.6496   -0.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4998   -2.1831    2.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1428   -1.6419    1.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9661   -0.5044    2.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5871   -1.8883   -2.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1621   -2.0685   -1.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6908   -2.5486   -0.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  6 10  1  0  0  0  0
  6 20  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  8 21  1  0  0  0  0
  9 13  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
101618840

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
10 0.06
12 0.45
13 0.06
14 0.45
2 -0.57
7 0.06
8 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
3 7 15 16 hydrophobe
7 3 4 5 6 8 10 12 rings
8 3 4 5 6 7 9 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

> <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>
6

> <PUBCHEM_CONFORMER_ID>
060E949800000001

> <PUBCHEM_MMFF94_ENERGY>
55.1087

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.595

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 18189333652777215301
12138202 97 18267011774315467588
12423570 1 18270410493537331274
12524768 44 18337397161670881357
13140716 1 18335989778213133657
13172582 1 18411146826620303145
13538477 17 17313394408679455619
14115302 16 17095525097430703963
14787075 74 15048596297517068394
14817 1 17971444382873208144
15207287 21 18200859717170313374
15219456 202 17916300541966750950
15490181 7 17400362243699934700
15852999 172 17845637253053301911
16945 1 18271822236312960180
200 152 16128361684485130511
20201158 50 18130785637935095798
20233049 118 17604416406410661077
20645476 183 16950564346511531947
21501502 16 18338802341551989229
22344851 262 18058997471585370607
22721475 48 18413112757515862189
22802520 49 18336562589263727665
232386 152 17968093118760659794
2334 1 18047194330267542433
23402539 116 18268128916794543237
23419403 2 16462411068087892033
23559900 14 18187641389367250754
2748010 2 18189901009667671589
296302 2 18202563981863043616
568465 68 17704065222751139474
7364860 26 18268428125681240952
74978 22 18114178683133885547
77492 1 17023472936705571512
81228 2 18265061223455591880

> <PUBCHEM_SHAPE_MULTIPOLES>
338.11
4.54
2.29
1.4
0.48
0.56
0.28
-1.28
0.01
-0.35
-0.57
0.22
-0.42
0.49

> <PUBCHEM_SHAPE_SELFOVERLAP>
719.422

> <PUBCHEM_SHAPE_VOLUME>
190.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$