66934517
  -OEChem-04262403583D

 42 42  0     1  0  0  0  0  0999 V2000
   -3.8216    1.3597   -1.0656 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5908    1.4915    0.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0259    0.8971    0.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5147    0.3824    0.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1608   -0.2984   -0.7488 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8118   -0.9271    0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2063   -1.4018   -0.3179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1626   -2.0780    0.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4002    2.3176   -1.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5163    2.4516    1.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8410    0.8374    0.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2637   -2.7885   -1.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2620   -3.0352    1.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9027    0.3351   -0.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3026    0.8042    0.1399 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1946   -0.3476    0.5841 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2916    0.5806    1.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7603    1.6616   -0.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1906   -0.6738   -0.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9572   -0.0071   -1.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6417   -1.8970    0.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2011   -2.1356   -1.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1638   -1.7822    0.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4089    1.6843   -2.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4459    2.8572   -1.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1934    3.0656   -1.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6243    3.0867    1.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5128    1.8987    2.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3786    3.1293    1.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9846    1.5773    1.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5859   -3.4476   -1.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3699   -2.0847   -2.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1524   -3.4312   -1.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1820   -3.5793    1.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5152   -3.7911    1.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4119   -2.5092    2.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8021   -0.3564   -0.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3169    1.5927    0.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2161    0.0069    0.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8241   -0.8093    1.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2619   -1.1192   -0.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7274    1.6630   -0.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 42  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  2  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 14  2  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 15  1  0  0  0  0
 14 37  1  0  0  0  0
 15 16  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66934517

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.68
11 -0.15
14 -0.29
15 0.42
2 0.14
30 0.15
37 0.15
4 -0.14
42 0.4
6 -0.28
7 0.14
8 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
03FD56F500000001

> <PUBCHEM_MMFF94_ENERGY>
38.4721

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18410007723925944229
10967382 1 18412548699497808282
11680986 33 18340216279551778722
12532896 13 18264763440461398762
12553582 1 17257943593966627539
12654215 9 18264762156218736957
12715332 25 18273219715755770630
12730499 353 18334573491873983429
13140716 1 18411980299510613043
13380535 76 18341049734987431770
13380536 305 18408893944480296316
13836976 161 18411982468732672703
14251717 144 18341046324693708533
15490181 7 18338783624247848699
16945 1 18131066030822478488
18186145 218 18272375277977464997
20511035 2 18125724732320885780
20600515 1 16456533753034934769
20645476 183 17750250238777499598
20645477 70 18269549456348847303
21501502 16 18051409866612391572
21524375 3 18339363075518524595
22289505 5 17973994056292320101
22713019 99 18129394726014603302
2334 1 18267584800357104123
23419403 2 16896878564939304359
23558518 356 18049430749624096642
238 59 18120904305941186261
25 1 18412549786082277663
257057 1 17325477809583093707
2748010 2 18339088214548577363
2871803 45 18337664326312713383
3060560 45 18410284783660522149
495365 180 18197752476463304533
7364860 26 18270399365519692747
81228 2 17617650403377447979
8272917 22 18199472052714315405
90316 7 15534709329042203144

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
5.39
3.26
1.14
5.47
1.73
0.02
-2.32
-0.51
-0.8
0.21
-0.09
0
0.46

> <PUBCHEM_SHAPE_SELFOVERLAP>
642.121

> <PUBCHEM_SHAPE_VOLUME>
193.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$