23731530
  -OEChem-04262409283D

 43 45  0     0  0  0  0  0  0999 V2000
    3.8375    0.8975   -0.2193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1834    1.8469    2.0687 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5286    0.5210   -0.0210 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1588   -0.1134    1.3562 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3372   -0.1023   -0.7744 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4829   -1.8100    0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0311   -1.3329    0.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6003   -3.3152    0.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4014    2.0153   -0.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9780    1.8110   -0.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3417    0.8952    0.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8740    0.1633   -0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1601   -1.1746    0.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2389   -1.1606   -0.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9216    3.2959   -0.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2727    0.9357    1.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8370    2.8871   -0.4318 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0529   -3.7651    0.4794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0626    4.3721   -0.5849 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3167    4.1676   -0.6195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0620   -2.2292    0.6031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2292   -2.2289   -1.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0427   -3.2879   -0.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1268   -3.2885   -1.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9532   -1.5610   -0.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0407   -1.2644    0.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4747   -1.8632   -0.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5613   -1.5708    1.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0540   -3.8650   -0.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1414   -3.5673    1.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8560   -0.2244    0.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9944    3.4708   -0.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9141    2.8183   -0.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6194   -3.2550    1.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5317   -3.5543   -0.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1152   -4.8427    0.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8163   -0.1349    2.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4676    5.3689   -0.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9844    5.0067   -0.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7766   -2.2369    1.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5223   -2.2419   -2.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7400   -4.1128   -0.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1118   -4.1136   -2.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 16  2  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  3 31  1  0  0  0  0
  4 13  1  0  0  0  0
  4 16  1  0  0  0  0
  4 37  1  0  0  0  0
  5 11  2  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 12  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 18  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  2  0  0  0  0
 10 17  2  0  0  0  0
 11 16  1  0  0  0  0
 13 14  1  0  0  0  0
 13 21  2  0  0  0  0
 14 22  2  0  0  0  0
 15 19  1  0  0  0  0
 15 32  1  0  0  0  0
 17 20  1  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 20  2  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 23  1  0  0  0  0
 21 40  1  0  0  0  0
 22 24  1  0  0  0  0
 22 41  1  0  0  0  0
 23 24  2  0  0  0  0
 23 42  1  0  0  0  0
 24 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23731530

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
40
53
10
19
38
46
21
52
51
16
29
42
11
23
22
54
49
44
58
15
45
20
25
9
47
17
50
31
26
3
48
55
37
41
18
27
35
32
13
36
39
33
57
34
5
14
12
24
8
56
30
2
28
7
6
43
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.57
10 0.12
11 0.36
12 0.57
13 0.12
14 0.18
15 -0.15
16 0.63
17 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
3 -0.55
31 0.37
32 0.15
33 0.15
37 0.37
38 0.15
39 0.15
4 -0.55
40 0.15
41 0.15
42 0.15
43 0.15
5 -0.63
7 0.06
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 18 hydrophobe
1 2 acceptor
1 3 donor
1 4 donor
1 5 acceptor
6 13 14 21 22 23 24 rings
6 4 5 11 13 14 16 rings
6 9 10 15 17 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
8

> <PUBCHEM_CONFORMER_ID>
016A1D4A00000001

> <PUBCHEM_MMFF94_ENERGY>
66.4097

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.702

> <PUBCHEM_SHAPE_FINGERPRINT>
10483366 6 17977922628633946493
10622 236 17986096629724226327
11014199 57 18410571765155207606
11069576 57 17909533296726981287
11315621 246 18196104244541321894
11578080 2 17771048678402724569
12107183 9 18340781394564174635
12553582 1 18409731802579337270
12990986 174 18266175042194489150
13004483 165 18410289168859249305
13009979 54 17987252177362161320
138480 1 14880027425557962830
14114206 34 17313950697639897306
14117953 113 18197216954012494719
14844126 61 17974564702721192506
14863182 85 17904197380246736156
15042514 8 18265896852144534228
15230672 131 17112699186407583590
15375462 189 17409381997792558161
15927050 60 16756058265504593917
16719943 64 16969137039373058086
16728300 4 17102560649109255307
17138139 8 16258974087919389287
17492 89 18266179611791902347
20645477 70 17684075169334346629
20775530 9 18271242815424060158
21133410 52 17693634311280405334
21421861 104 17982475959444698963
2255824 54 17905329881011670204
23598288 3 18044388127591038572
23728640 28 17832416506260596040
4409770 3 17974564693667215932
484985 159 18045771291591372878
5364581 5 18195221366979433448
56633871 153 18341618066461691203
613672 6 18192683783446068186
7097593 13 18270693063778415441
7970288 3 18409165549749677394
9981440 41 17255961169831973960

> <PUBCHEM_SHAPE_MULTIPOLES>
467.23
9.26
6.43
1.18
10.82
2.53
0.23
-15.72
1.58
2.66
-1.37
-1.21
-0.11
-2.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
1004.301

> <PUBCHEM_SHAPE_VOLUME>
255

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$