3336
  -OEChem-05052420313D

 49 51  0     1  0  0  0  0  0999 V2000
   -1.5984    2.3597   -0.0316 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6539    0.4111   -0.6644 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6952    1.4889   -0.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7460    1.3132   -0.5857 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1056    0.6155   -0.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1973   -1.0173   -0.3965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9737    2.2006   -0.4816 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5440    0.8611   -0.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8236    3.3655    0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1086    0.1963   -1.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6145   -1.6438    0.7592 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3646    1.2118    0.9739 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3815   -1.6392   -1.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1366    0.3028    1.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4578    0.2292   -0.8834 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4358    0.3827   -0.7010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1967   -2.9520    1.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6915    1.3982    1.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0363   -2.9473   -1.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7272    0.9836    0.5234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3713   -3.6036    0.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6610   -0.9301    1.5258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9824   -1.0037   -0.4955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5840   -1.5834    0.7091 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6436    0.5611   -1.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6580    1.4326    1.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0627    2.4888   -0.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0860    0.3194   -0.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7547    1.3685   -1.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9805    2.2562   -1.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2440    3.2745   -0.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8560    3.2840   -0.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4267    4.3259   -0.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8565    3.3898    1.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8907   -0.2736   -2.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2331   -1.1660    1.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5964    1.5326    1.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0616   -1.1400   -2.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4422    0.7976    1.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7753    0.6735   -1.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2421    0.0592   -1.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5086   -3.4613    1.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9194    1.8619    2.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6792   -3.4546   -1.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7604    1.1275    0.8254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0445   -4.6215    0.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3553   -1.3790    2.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7015   -1.5123   -1.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9933   -2.5427    1.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  1 31  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 25  1  0  0  0  0
  3  4  1  0  0  0  0
  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
  4 28  1  0  0  0  0
  4 29  1  0  0  0  0
  5 10  2  0  0  0  0
  5 12  1  0  0  0  0
  6 11  2  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 16  1  0  0  0  0
 10 35  1  0  0  0  0
 11 17  1  0  0  0  0
 11 36  1  0  0  0  0
 12 18  2  0  0  0  0
 12 37  1  0  0  0  0
 13 19  2  0  0  0  0
 13 38  1  0  0  0  0
 14 22  1  0  0  0  0
 14 39  1  0  0  0  0
 15 23  2  0  0  0  0
 15 40  1  0  0  0  0
 16 20  2  0  0  0  0
 16 41  1  0  0  0  0
 17 21  2  0  0  0  0
 17 42  1  0  0  0  0
 18 20  1  0  0  0  0
 18 43  1  0  0  0  0
 19 21  1  0  0  0  0
 19 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 24  2  0  0  0  0
 22 47  1  0  0  0  0
 23 24  1  0  0  0  0
 23 48  1  0  0  0  0
 24 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3336

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 -0.9
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 0.29
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
31 0.36
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 0.27
40 0.15
41 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
5 -0.14
6 -0.14
7 0.41
8 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 cation
1 1 donor
6 5 10 12 16 18 20 rings
6 6 11 13 17 19 21 rings
6 8 14 15 22 23 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
00000D0800000001

> <PUBCHEM_MMFF94_ENERGY>
70.1583

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
10074138 170 17978766207318630794
10366900 7 18412536613950753249
10616163 171 18408890607665201829
1100329 8 18122058964469117757
11488393 25 17772485503460055014
12422481 6 18264190445233944562
12596602 18 16951127412413207048
12788726 201 17901673992481163334
12839892 36 18261099752001328770
12930653 34 18339081493136080677
13140716 1 17976538639145543106
13402501 40 18411140281438414131
14178342 30 18262527996168429013
14251751 93 18343582957953416247
14787075 74 18059570364309428480
14790565 3 18336270123751251564
14866123 147 18338505448318367530
17349148 13 17676214579928567341
17980427 23 17530977885697575772
18681886 176 18260269689732660428
19591789 44 18339080389587928934
20028762 73 18199468942409550351
20197701 30 18412259536962290818
20261772 1 18340207504553570366
20681651 13 18200595774951608361
21033648 29 18201707471075029864
22393880 68 18268998583036451365
22956985 138 17752759139676737074
23559900 14 17907568138819766859
392239 28 18342739671332159529
463206 1 18121500426328616623
469060 322 17970325204727516591
474229 33 18409730690035094974
5104073 3 18338799992115065233
5309563 4 18265340693594990571
59755656 215 18408318870282721325
6442390 28 18411136940022423054
81228 2 18050268560863586716
9709674 26 18194122911259483663
9981440 41 18260268538522962203

> <PUBCHEM_SHAPE_MULTIPOLES>
488.93
11.5
3.62
1.27
3.05
1.59
-0.16
-4.85
-1.24
-1.92
-0.08
0.17
0.3
0.81

> <PUBCHEM_SHAPE_SELFOVERLAP>
1046.319

> <PUBCHEM_SHAPE_VOLUME>
268.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$