124049
  -OEChem-10042217493D

 44 46  0     1  0  0  0  0  0999 V2000
   -0.3255   -0.0867   -0.1639 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0749   -3.7760    0.9579 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5089   -3.0074    0.4407 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0900    1.4790   -0.9681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1396   -1.2594   -0.3208 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8070   -2.3036    0.7433 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0173   -0.3623   -0.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5547   -1.6046    0.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8666    0.6822   -0.5528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6487   -2.6750    0.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5942   -0.8462   -0.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3077    2.0235   -0.9084 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9349   -1.8157    0.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2454    0.4740   -0.6013 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7775   -0.7734   -0.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5548   -1.5375   -0.9825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9732    0.2250    0.5644 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1833    2.9390    0.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8948   -1.1572   -0.9120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3133    0.6052    0.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2667    3.9021    0.4971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2742   -0.0860   -0.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2008    4.7821    1.7129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8009    4.1790   -0.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9473   -1.6579   -1.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4139   -3.2046    0.6005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9743   -1.9201    1.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9523    2.5113   -1.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3495    1.8865   -1.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8533   -0.9289   -0.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2718   -2.3751   -1.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2466    0.7724    1.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9449    2.8113    1.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6431   -1.6957   -1.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6093    1.4377    1.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3177    0.2097   -0.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4741   -2.9411    0.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0053    1.1512   -0.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3274    5.8328    1.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7650    4.6661    2.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9851    4.5311    2.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9141    5.2602   -0.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7611    3.7789   -0.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5882    3.7693   -1.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2 10  2  0  0  0  0
  3 13  1  0  0  0  0
  3 37  1  0  0  0  0
  4 14  1  0  0  0  0
  4 38  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 25  1  0  0  0  0
  6 10  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 13  2  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
 15 30  1  0  0  0  0
 16 19  1  0  0  0  0
 16 31  1  0  0  0  0
 17 20  2  0  0  0  0
 17 32  1  0  0  0  0
 18 21  2  0  0  0  0
 18 33  1  0  0  0  0
 19 22  2  0  0  0  0
 19 34  1  0  0  0  0
 20 22  1  0  0  0  0
 20 35  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 36  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
124049

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.36
10 0.42
11 -0.14
12 0.28
13 0.08
14 0.08
15 -0.15
16 -0.15
17 -0.15
18 -0.29
19 -0.15
2 -0.57
20 -0.15
21 -0.28
22 -0.15
23 0.14
24 0.14
3 -0.53
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.45
38 0.45
4 -0.53
5 0.42
6 0.06
7 0.08
8 0.09
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 donor
3 21 23 24 hydrophobe
6 1 5 6 7 8 10 rings
6 11 16 17 19 20 22 rings
6 7 8 9 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
21

> <PUBCHEM_CONFORMER_ID>
0001E49100000001

> <PUBCHEM_MMFF94_ENERGY>
64.6345

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.626

> <PUBCHEM_SHAPE_FINGERPRINT>
10074138 170 16458229174359257435
10967382 1 18335423482427648790
1100329 8 18265616670554574232
11370993 70 17548689034231666817
11513181 2 17121409547253812775
11578080 2 17770752668659858160
12156800 1 17684896169165129385
12293681 160 18120680134677185988
12403259 226 18334288786712354455
12769317 202 18261660550223555701
12788726 201 18338528430582139172
13134695 92 18412256255121837533
13140716 1 18048595125271968712
13540713 5 17828213099890152678
13583140 156 18335148622391638067
138480 1 18411416237150488841
13965767 371 17339027156207903753
14466204 15 18194392514741392672
14790565 3 18191317176402859308
14866123 147 17256524123970021546
15042514 8 17037815847026815626
15210252 30 18114472265829951108
18335252 114 18338785716867814621
18681886 176 18271514369037366651
20028762 73 16540437429975304469
21033648 29 17458611351089246021
21041028 32 18265893553651998527
21197605 99 17186738113162080569
21344244 78 18120069720692075851
21641784 216 17970086486398294060
21860390 5 18271534215801069844
23558518 356 18049735027162281140
23559900 14 18126279985513616441
25147074 1 17826246090767865718
283562 15 18337392617943602866
345986 75 18044359557299768018
3886686 26 17616218792373395288
474 4 18124305275594374745
57124632 79 17981594176810600561
6443956 14 18408321055766661653
653340 110 18196926674416377560
7164475 11 18196092136458483238
84936 182 18053663852448749769
9981440 41 17332509676306227337

> <PUBCHEM_SHAPE_MULTIPOLES>
470.43
7.89
5.52
1.05
8.19
6.25
-0.12
-2.93
1.77
-3.15
-2.27
0.06
0.44
-0.84

> <PUBCHEM_SHAPE_SELFOVERLAP>
1020.982

> <PUBCHEM_SHAPE_VOLUME>
256.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$