73673
 OpenBabel05082101303D

 44 46  0  0  1  0  0  0  0  0999 V2000
    4.3040    3.5888   -0.7292 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8512   -2.8505   -0.5964 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7404   -1.9295   -0.7642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2550   -3.0190   -2.1368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0461   -0.1959    0.5847 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5033   -1.8537   -0.0881 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3539    0.4592    0.6569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2749    1.7061    1.5478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8406    0.8301   -0.7504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4546    2.8335    0.9194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0214    1.9553   -1.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9582    3.1825   -0.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2788   -1.6271    1.1368 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7747   -1.6676    0.7843 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8388   -1.3662   -0.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0770   -2.6820    2.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1757   -2.5899   -1.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4118   -0.3447    0.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7612   -0.1191    0.6699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6464    0.6440   -0.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3466    1.0975    0.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2317    1.8607   -0.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5820    2.0876   -0.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0457   -0.2682    1.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8441    1.4469    2.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2919    2.0721    1.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8819    1.1710   -0.6705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8655   -0.0204   -1.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3972    2.5492    0.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5077    3.7223    1.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4654    2.2346   -2.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0048    1.6016   -1.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9573    3.6293   -0.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3047    3.9389   -0.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0613   -0.6716    1.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2533    0.3485    0.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3403   -2.0789    1.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5047   -2.5262    3.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1385   -2.6216    2.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1127   -3.7002    1.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3686   -0.8822    1.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6004    0.5054   -0.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3998    1.2603    0.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6245    2.6216   -1.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 14  1  0  0  0  0
  2 17  1  0  0  0  0
  3 15  2  0  0  0  0
  4 17  2  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 36  1  0  0  0  0
  6 13  1  0  0  0  0
  6 15  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 35  1  1  0  0  0
 14 18  1  0  0  0  0
 14 37  1  1  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 41  1  0  0  0  0
 20 22  2  0  0  0  0
 20 42  1  0  0  0  0
 21 23  2  0  0  0  0
 21 43  1  0  0  0  0
 22 23  1  0  0  0  0
 22 44  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
73673

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.18
13 0.3
14 0.37
15 0.69
17 0.77
18 -0.14
19 -0.15
2 -0.37
20 -0.15
21 -0.15
22 -0.15
23 0.18
3 -0.57
36 0.37
4 -0.57
41 0.15
42 0.15
43 0.15
44 0.15
5 -0.73
6 -0.42
7 0.3

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
23

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
00011FC900000016

>  <PUBCHEM_MMFF94_ENERGY>
48.3137

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

>  <PUBCHEM_SHAPE_FINGERPRINT>
10670039 82 18119260690851277956
10871710 139 18050851314346811573
11045515 52 17331106712117067270
11221954 11 18336838519226779682
11370993 70 18335976502142719416
12156800 1 10797816436696697421
12422481 6 17978203004167776482
12788726 201 17909539898339628078
12978246 48 18409164402755701336
13122387 1 18409451375280085572
13134695 92 17759522170873425902
13583140 156 17679022591503838739
13994607 96 17899423274408295574
14251751 93 18410852178936742956
14251757 17 17701005204576165060
14466204 15 18044079173729858688
14713325 29 18340215209688457074
14787075 74 18190461748087839627
15342168 16 18200040517348066993
15840311 113 17908431252340455629
15848702 68 17610890201899172011
1601671 61 18124316009023829942
20567600 299 17912351040212899736
21475661 188 18115864118257882836
21524375 3 18410855481613762434
21860390 5 17980193089489448422
21864079 5 18260826038035997832
22749437 52 18339073787822430665
22907989 373 18201143464675028983
238 59 17829572151220920653
26353 1 16477653679150688542
469060 322 17683541884535397385
474 4 18334856091266917187
5048184 11 18411140212244807177
5081480 168 17125096256554063909
53794403 172 18120942698538878621
5939293 188 17904194837124293624
6287921 2 17842280268260300909
6438718 38 18198351856033522388
9862522 239 18336245891408155916
9981440 41 18265048222969278778

>  <PUBCHEM_SHAPE_MULTIPOLES>
457.35
7.79
4.74
1.52
1.19
0.66
0.1
8.16
-0.07
1.3
-0.95
-0.73
-0.88
-0.73

>  <PUBCHEM_SHAPE_SELFOVERLAP>
938.234

>  <PUBCHEM_SHAPE_VOLUME>
265.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
