29732
 OpenBabel05082101303D

 40 41  0  0  0  0  0  0  0  0999 V2000
    0.4657    3.1058   -0.5128 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.5582    1.6722    0.7239 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9147   -0.5199   -1.2340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4046   -1.0998    0.8693 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0392   -0.2944   -2.5416 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0730    0.1414   -0.2290 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0374    0.0803    0.7369 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4581   -0.5602    0.6439 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0822   -0.3107    0.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4196   -0.2683    2.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4520    0.3707   -0.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8366   -2.0221    0.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2400    0.5180   -0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5949   -0.2267   -1.4566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1851   -0.4632    0.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5169   -0.1165    0.5481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5122   -1.2842   -0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6551    1.8543   -0.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9178    1.2157    0.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9869    2.2011    0.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9965   -1.5982   -1.4057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4000   -2.3953    0.5298 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7029   -0.9150    2.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4022   -0.4354    2.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1365    0.7713    2.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1602    1.4208    0.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5074    0.1691   -1.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4603    0.2532    0.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8858   -2.2503   -0.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0994   -2.7025    0.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8145   -2.2567    0.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8815   -1.5051    0.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1789   -0.4324   -0.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3002    3.2400    0.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8188   -1.8783   -2.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4902   -0.7400   -1.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2771   -2.4246   -1.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2626   -2.5727   -0.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7634   -2.1405    1.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8378   -3.3305    0.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3  9  1  0  0  0  0
  3 14  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 14  2  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 15  2  0  0  0  0
 13 18  1  0  0  0  0
 15 16  1  0  0  0  0
 15 32  1  0  0  0  0
 16 19  2  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 33  1  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
29732

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.18
13 0.12
14 0.78
15 -0.15
16 0.08
17 0.28
18 0.18
19 0.18
2 -0.18
20 -0.15
3 -0.3
32 0.15
34 0.15
4 -0.36
5 -0.57
6 -0.11
7 -0.51
8 0.06
9 0.54

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 4 acceptor
1 5 acceptor
3 17 21 22 hydrophobe
4 8 10 11 12 hydrophobe
5 3 6 7 9 14 rings
6 13 15 16 18 19 20 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
22

>  <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>
0000742400000018

>  <PUBCHEM_MMFF94_ENERGY>
87.786

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

>  <PUBCHEM_SHAPE_FINGERPRINT>
11796584 16 17531241785889689523
12166972 35 17531246205473963623
12236239 1 17458353987500077144
12363563 72 18337399330708422243
12403259 415 17203604900397874832
12553582 1 18265073434284776731
13083527 12 18199461241738578709
13140716 1 18411990178373678929
13540713 5 18266197182904082297
13544653 18 18113620079745415976
13583140 156 17986651715707643594
14178342 30 18129114350602020833
14251752 14 17531236241761526215
14787075 74 18114185267788664536
15099037 37 18273495667509669837
15183329 4 15936676113038711255
17349148 13 17749112162253393994
17980427 23 18187936087593815404
1813 80 18341624745240733909
18186145 218 13767935636735026197
18222031 100 18342454880677398532
18927931 339 18340209600450287767
19141452 34 18271248223098992233
19784866 240 17749390386404175887
200 152 17313100852102178939
204376 136 16056871434136246140
20626108 58 18335139825385999161
20645477 70 14490485145004633352
20671657 53 18261113032298871925
21033648 29 17274811433295973688
21304303 282 17684899463885171021
21728266 224 18260541204162649459
21756936 100 13614230525574408426
22079108 93 14907891717053534358
221357 26 14562802283811348343
23366157 5 17897175834134914413
23402539 116 18409727344055137215
23419403 2 18123722457038398541
23557571 272 18130798844964656269
23559900 14 18127424358264690838
23622692 118 18340485681607405429
25147074 1 18265634219854703985
3009799 131 18336248112211885141
312423 11 18262248819035833037
3286 77 18187648067592970615
32948 21 10881398734097193922
34934 24 18264769870576028081
474 4 14476375146661109154
5104073 3 18201153265711336050
56616090 89 18341891930977392937
57100710 210 18337947888099762814
573450 72 18260547779615102856
5924683 9 18341608196789784091
59682541 52 14057539290056655363
7495541 125 18059849576360133232
76465 3 18335701667432829051
7970288 3 18337672039800359099

>  <PUBCHEM_SHAPE_MULTIPOLES>
428.92
11.77
2.5
1.45
2.88
1.06
-0.44
-6.85
3.25
-2.56
-0.05
0.91
-0.31
-0.62

>  <PUBCHEM_SHAPE_SELFOVERLAP>
887.767

>  <PUBCHEM_SHAPE_VOLUME>
251

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
