3440
 OpenBabel05082101303D

 32 33  0  0  0  0  0  0  0  0999 V2000
   -1.2839    2.8388    1.0238 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5482    1.0721   -0.4637 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8083    1.5036    0.4772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3947    2.5099   -0.6177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0746    0.2743   -1.5597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4510   -3.6423   -0.2312 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7977   -3.4237   -0.4796 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6850   -1.3072    1.0863 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4693    0.7590    0.9395 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4429   -0.7442    0.7180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9976    0.4048    0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5291   -1.5122    0.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7494   -0.9377   -0.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8452   -0.5165    1.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1946    0.5984    1.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0257    1.1729    0.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2291    0.3318    0.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3003   -2.9173   -0.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1011    0.1381   -1.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6518    1.2988   -1.7557 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0681    2.0985   -0.7169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5072   -1.5311   -0.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6862   -1.1860    1.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7095    0.0977    2.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8112   -2.3029    0.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9212    1.2165    1.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6754   -0.7163   -1.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7303    1.5597    1.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1924    0.0315    0.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7356    1.5241   -2.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5421    3.0677   -0.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2886   -4.5866   -0.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3 17  1  0  0  0  0
  3 21  1  0  0  0  0
  6 18  1  0  0  0  0
  6 32  1  0  0  0  0
  7 18  2  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 25  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  2  0  0  0  0
 11 13  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  2  0  0  0  0
 12 18  1  0  0  0  0
 13 22  1  0  0  0  0
 14 17  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 16  1  0  0  0  0
 15 26  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  0  0  0  0
 20 21  2  0  0  0  0
 20 30  1  0  0  0  0
 21 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3440

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
19
7
18
4
21
14
20
15
9
17
10
13
5
6
16
3
8
12
2
11

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.18
10 0.1
11 -0.01
12 0.09
13 -0.15
14 0.55
15 -0.15
16 0.18
17 -0.04
18 0.63
19 -0.15
2 1.45
20 -0.15
21 -0.01
22 0.15
25 0.4
26 0.15
27 0.15
28 0.42
29 0.42
3 -0.28
30 0.15
31 0.15
32 0.5
4 -0.65
5 -0.65
6 -0.65
7 -0.57
8 -0.87
9 -0.98

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 cation
1 8 donor
1 9 donor
3 6 7 18 anion
5 3 17 19 20 21 rings
6 10 11 12 13 15 16 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
00000D7000000007

>  <PUBCHEM_MMFF94_ENERGY>
46.9907

>  <PUBCHEM_FEATURE_SELFOVERLAP>
55.897

>  <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18340208587022654392
11640471 11 17967533527761937724
12173636 292 18410568500626089477
12788726 201 17901385911628915482
13583140 156 17023455344540873371
14142880 1 17678735867807774668
14787075 74 18261114097598376907
14790565 3 18342469123127472033
15475509 35 12246526043195292949
16752209 62 18268420420473001598
16945 1 18200302222252281731
17134986 127 18336550421827178038
1741750 31 18410291453908295370
17780758 139 10302437602564467060
18186145 218 18343868805286202112
19591789 44 18268432502568874763
19765921 60 17822284747207878512
20645476 183 18334573555480860754
20715895 44 17682377171278840373
20871999 31 18128256877039140719
21250096 35 10015577298692789869
21475661 188 15286179714923700021
21524375 3 18260834752545474256
22620623 9 17843973769196042070
23227448 37 18194124246609821164
23366157 5 17974850567054551275
23557571 272 17984426497515138088
23558518 356 17905614302736496209
23559900 14 17906164054276560867
23566358 2 17838047474568343557
23566358 27 17910130018466504313
23598288 3 18264199391408423690
2748010 2 17912065450709721467
352729 6 18412539890562680170
394222 165 18041550343597559793
458136 41 18269847427947126515
474 4 18190461545733389185
633830 44 18060144193573110053

>  <PUBCHEM_SHAPE_MULTIPOLES>
398.58
7.47
3.51
1.32
0.65
2.62
0.17
-5.44
2.22
-0.98
0.25
0.49
-0.37
-0.79

>  <PUBCHEM_SHAPE_SELFOVERLAP>
838.297

>  <PUBCHEM_SHAPE_VOLUME>
226

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
