2733835
  -OEChem-10101915583D

 50 53  0     0  0  0  0  0  0999 V2000
    0.5715   -0.0531    0.1080 P   0  3  0  0  0  0  0  0  0  0  0  0
   -3.6378   -1.0485    1.6995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4446    1.0216    0.9393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8851   -0.2123    1.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1206    0.4843    0.6097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1713   -0.7551   -1.4745 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9021   -0.9380    0.8846 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9495    1.6771   -0.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3253    0.3395    1.5195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7815   -1.7629   -1.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1370   -1.0145    0.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3469    2.4311   -1.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8150   -0.2894   -2.6141 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6953   -1.5451    2.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8442    2.2599    0.8534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8828   -1.2299    1.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5356    0.1216    1.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0956   -2.3138   -2.7998 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1816   -1.7092    0.8624 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6436    3.7893   -1.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5010   -0.8402   -3.8566 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7399   -2.2395    2.7271 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1409    3.6182    0.7412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4543   -1.8524   -3.9493 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9830   -2.3216    2.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5406    4.3829   -0.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6493    0.2344    2.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0999   -1.2710    1.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9203    1.5506    0.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3697    0.0937   -0.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1249    0.7757    2.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2786   -2.1563   -0.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3015   -0.5375   -0.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3824    2.0022   -1.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5858    0.4722   -2.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7475   -1.5018    2.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.6854    1.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4637   -2.0288    1.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6677   -1.4981   -0.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3076    0.2873    0.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9570    0.2952    2.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8354   -3.1058   -2.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1498   -1.7721    0.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1694    4.3869   -1.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0062   -0.4869   -4.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5862   -2.7158    3.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8363    4.0814    1.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6966   -2.2835   -4.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7965   -2.8619    2.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7695    5.4411   -0.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 16  1  0  0  0  0
  3  9  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5  9  1  0  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6 10  2  0  0  0  0
  6 13  1  0  0  0  0
  7 11  2  0  0  0  0
  7 14  1  0  0  0  0
  8 12  2  0  0  0  0
  8 15  1  0  0  0  0
  9 31  1  0  0  0  0
 10 18  1  0  0  0  0
 10 32  1  0  0  0  0
 11 19  1  0  0  0  0
 11 33  1  0  0  0  0
 12 20  1  0  0  0  0
 12 34  1  0  0  0  0
 13 21  2  0  0  0  0
 13 35  1  0  0  0  0
 14 22  2  0  0  0  0
 14 36  1  0  0  0  0
 15 23  2  0  0  0  0
 15 37  1  0  0  0  0
 16 17  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 24  2  0  0  0  0
 18 42  1  0  0  0  0
 19 25  2  0  0  0  0
 19 43  1  0  0  0  0
 20 26  2  0  0  0  0
 20 44  1  0  0  0  0
 21 24  1  0  0  0  0
 21 45  1  0  0  0  0
 22 25  1  0  0  0  0
 22 46  1  0  0  0  0
 23 26  1  0  0  0  0
 23 47  1  0  0  0  0
 24 48  1  0  0  0  0
 25 49  1  0  0  0  0
 26 50  1  0  0  0  0
M  CHG  1   1   1
M  END
> <PUBCHEM_COMPOUND_CID>
2733835

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 0.42
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.28
17 0.28
18 -0.15
19 -0.15
2 -0.56
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 -0.15
3 -0.56
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
50 0.15
6 -0.14
7 -0.14
8 -0.14
9 0.56

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
5 2 3 9 16 17 rings
6 6 10 13 18 21 24 rings
6 7 11 14 19 22 25 rings
6 8 12 15 20 23 26 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0029B70B00000001

> <PUBCHEM_MMFF94_ENERGY>
61.3232

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.489

> <PUBCHEM_SHAPE_FINGERPRINT>
10756046 70 18201432627294961508
107951 10 17397579826763378060
11443803 9 17556594458094251985
11578080 2 17168409494190218332
11582403 64 17695650814486972976
12788726 201 17753052687694974266
13134695 92 18041002825720166705
133893 2 17831539366875735536
13583140 156 18261105339938377479
15878777 1 8343549214819869860
17980427 23 18272367525904602065
17980427 26 18118682364518933876
18681886 176 17702963537442838505
20600515 1 18268160755387199737
21033648 29 17130411411594897195
21756936 100 17255975991838751324
229495 10 18192412268614373165
23419403 2 17459165478504665910
23559900 14 17416151407664911771
23598288 3 17903903471376139666
244849 19 17532907542063775957
25222932 49 17474119069352571035
266924 1 17769640233390773310
266924 78 17901081316520938510
3380486 145 17767357454495525592
394222 165 18127425650680984785
469060 322 17909790363341114663
484985 159 16668505327200345922
497634 4 17099187399661245330
57527573 199 17616239287683446781
57527585 103 16956151961704230848
81228 2 17411004623425764214
9999458 23 17970077844475570552

> <PUBCHEM_SHAPE_MULTIPOLES>
527.18
7.12
4.31
3.75
9.2
5.99
4.09
-3.22
-7.82
-4.07
0.75
0.19
-3.56
-2.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
1115.62

> <PUBCHEM_SHAPE_VOLUME>
292.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$