52356350
  -OEChem-05052411053D

 38 41  0     0  0  0  0  0  0999 V2000
    2.8745    1.2787    0.7487 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1565    0.4188   -1.2364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5959   -1.8431    0.0938 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2069   -0.0521   -0.7006 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3823    4.4721   -1.2173 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5546   -1.2807   -2.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1457   -0.7502   -2.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1538    0.1563    0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3636   -1.3085   -0.9846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8081   -0.9173    0.7301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4351    1.0701    0.8897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6663   -1.1095    2.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3201    0.8865    2.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7656    2.2229    0.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9267   -0.2091    2.8755 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5018    2.2684   -0.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4153    1.1104   -0.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2935   -0.3441    0.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2756   -0.8972   -0.4394 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4402   -1.0750    0.6932 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4128   -2.2291   -0.8868 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5511   -2.3911    0.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5518   -2.9627   -0.5423 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9863    3.4854   -0.7522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0857   -0.6589   -3.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4839   -2.2885   -2.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7142   -0.4688   -3.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4803   -1.5186   -1.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7623   -0.3164   -0.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2348   -1.9590   -1.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1500   -1.9515    2.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7547    1.5843    2.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3944    3.1104    0.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8318   -0.3581    3.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2244   -0.6353    1.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6376   -2.6852   -1.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4307   -2.9744    0.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6552   -3.9877   -0.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 17  2  0  0  0  0
  4 19  1  0  0  0  0
  5 24  3  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 31  1  0  0  0  0
 13 15  2  0  0  0  0
 13 32  1  0  0  0  0
 14 16  2  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 17  1  0  0  0  0
 16 24  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  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 36  1  0  0  0  0
 22 23  2  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52356350

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.08
10 0.08
11 0.03
12 -0.15
13 -0.15
14 -0.18
15 -0.15
16 0.11
17 0.33
18 0.04
19 0.23
2 -0.36
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 0.49
3 -0.36
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
4 -0.57
5 -0.56
7 0.28
8 0.08
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
5 1 4 17 18 19 rings
6 18 19 20 21 22 23 rings
6 8 10 11 12 13 15 rings
7 2 3 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
031EE4FE00000001

> <PUBCHEM_MMFF94_ENERGY>
78.6969

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.683

> <PUBCHEM_SHAPE_FINGERPRINT>
107951 10 16386520112521535750
11552529 35 17202757078006862294
11578080 2 17703207608066678097
11582403 64 16168277457077858213
12156800 1 15964760744845970415
12363563 72 18334013865539472930
12422481 6 17699321822736698795
12553582 1 18265918924303527062
12596599 1 17631741439419898094
12633257 1 15339120164862260163
12714826 92 16588607343081860875
12788726 201 17828473674864891520
13004483 165 18199733778803573599
13583140 156 14332546845121023358
13681431 1 18114190760809373212
13911987 19 17756720989150990876
14114206 34 17751373785052806926
14659021 117 18046337540528090082
14787075 74 16482448593677896640
14863182 85 16024573524651484091
15475509 35 17411894373489447911
17138139 8 16765061633399743030
17357779 13 18261391122540666426
1813 80 18343030981773201358
18915476 22 17899701442350216253
18927931 339 18046359530892572442
20645477 70 18045216291685316961
21304303 282 16955322895529799724
23419403 2 13778810880175186545
23526113 38 17967807284176073816
23598288 3 17756176425888798484
23728640 28 17616815435627789146
238 59 18117271677851345063
27216 239 12750944490937440291
392239 28 16772086259003752522
46194498 28 17971732601354580799
58260988 647 18261679255345018555
59755656 520 17186187776947215468
81228 2 18046345232550909016

> <PUBCHEM_SHAPE_MULTIPOLES>
476.06
7.83
3.75
2.13
2.7
3.39
0.82
-7.53
-0.37
2.89
-1.78
-2.63
-0.19
-0.81

> <PUBCHEM_SHAPE_SELFOVERLAP>
1040.741

> <PUBCHEM_SHAPE_VOLUME>
258.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$