131751073
  -OEChem-09042103063D

 48 49  0     0  0  0  0  0  0999 V2000
   -1.4596   -1.7203    0.1444 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8095   -3.2596    0.2069 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2575   -2.1931   -0.4959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7110   -1.5067    0.4533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8330    1.2173   -0.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5563    0.4329   -0.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1586    0.1870   -0.6079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3801    0.9735   -0.6297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8129    0.5634   -1.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5341    2.6526   -0.7726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2272   -1.1461   -0.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5179    1.2996    1.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6454   -0.9906    0.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2264   -0.0772   -0.9245 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0812    0.7236   -0.9629 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9051   -1.9570   -0.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1381   -1.4147   -0.5322 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5416    0.5181   -1.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4250    0.8035   -0.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9409    1.2825    2.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4724    1.9214    0.6301 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9621   -3.5393    1.5977 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5768    3.0896    0.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3813    2.1395    1.8063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2419    2.0008   -0.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6592    1.2311   -1.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -0.3726   -0.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3288    0.3573   -2.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4617    3.2413   -0.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1369    2.6855   -1.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8616    3.1969   -0.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5974    1.4484    1.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1497    1.7626   -1.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3923    1.4242   -1.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0736   -0.1384   -2.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1045   -0.0037    0.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5460    1.3794    3.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8692    1.1825    2.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0372   -1.7321   -0.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8580   -4.6179    1.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1871   -3.0312    2.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9539   -3.2333    1.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0429    3.0229   -0.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1721    4.0086    0.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8330    3.2124    1.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0482    2.9880    1.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0040    1.2604    2.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7953    2.3418    2.7085 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 16  1  0  0  0  0
  2 22  1  0  0  0  0
  3 17  1  0  0  0  0
  3 39  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  2  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  2  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 16  2  0  0  0  0
 12 20  2  0  0  0  0
 12 32  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 33  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 21  2  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
131751073

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
29
21
24
34
6
30
13
18
26
32
25
2
31
27
10
15
4
8
11
20
22
5
33
28
12
9
3
16
7
23
17
14
19

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.23
11 0.08
12 -0.29
13 0.71
14 -0.14
15 -0.15
16 0.08
17 0.08
18 0.28
19 -0.29
2 -0.36
20 -0.3
21 -0.28
22 0.28
23 0.14
24 0.14
25 0.15
3 -0.53
32 0.15
33 0.15
36 0.15
37 0.15
38 0.15
39 0.45
4 -0.57
5 0.28
6 -0.12
7 0.03
8 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 20 hydrophobe
1 3 donor
1 4 acceptor
3 21 23 24 hydrophobe
3 5 9 10 hydrophobe
6 1 6 7 8 11 13 rings
6 7 11 14 15 16 17 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>
27

> <PUBCHEM_CONFORMER_ID>
07DA5CA100000001

> <PUBCHEM_MMFF94_ENERGY>
84.8646

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.624

> <PUBCHEM_SHAPE_FINGERPRINT>
10042902 136 12468357947069082800
10074138 170 17901084628304682026
10692045 39 18270667702898632730
1100329 8 16895389491430576124
11132069 177 18113902662744646069
11370993 70 18409726300589288860
12390115 104 18269571587951852684
12403259 415 18342185513593491876
12422481 6 17896301563919368280
12633257 1 18263346144916028872
12788726 201 17174632970980801050
13140716 1 18334292029138797754
14178342 30 18187088381456270807
14466204 15 18339352054838587464
14739800 52 17703776025523308616
14787075 74 17985264329068973479
14848178 96 18343303686569748032
18186145 218 18270696293604345828
19246450 95 17901066843341618208
19784866 34 18342740706266218897
20567600 254 18340189874103509436
20832881 197 18197792011874498574
21033648 29 17967814891096295117
21120745 212 16898220734315587654
212916 134 18336253635360700272
21401589 2 18270400619629291720
21452121 103 18411410692684793638
22122407 14 17840609006640125633
23559900 14 18125716794931822070
268830 7 17988365849882461361
2838139 119 16988840622971487816
4340502 62 18409448098366893909
469060 322 18117577321336972635
474 4 18271804665982157948
5104073 3 18409172090825893115
58807428 26 18259980487929832066
5895379 119 16699500645801813624
633830 44 17775014444248095045
7364860 26 18192431874992431942
7808743 9 18046918357714306796
79837 15 18115875263851581898
84936 182 18340205185440133072
9981440 41 18260822722321245875

> <PUBCHEM_SHAPE_MULTIPOLES>
470.43
10.56
3.56
1.48
0.98
1.83
-0.7
-8.78
-2.43
2.4
-1.32
-0.25
-0.38
0.94

> <PUBCHEM_SHAPE_SELFOVERLAP>
994.812

> <PUBCHEM_SHAPE_VOLUME>
264.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$