93542
 OpenBabel05082101313D

 40 42  0  0  0  0  0  0  0  0999 V2000
    5.0002    2.0400   -0.8555 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8046    0.4100   -1.3325 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1507   -0.8889    0.4020 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3094    3.6061    0.0945 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6873   -0.5106   -2.9120 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3022   -3.3476   -0.5580 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4839   -3.2345    1.4168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6834    0.4656    0.4665 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2537   -0.0888   -0.6836 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4927    1.1768    1.1686 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8269    0.3046    1.6680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3341   -0.6055    0.5587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3086    0.2199    1.7559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6974   -0.2060   -0.7623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3478    0.7449    0.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4115   -0.1536   -1.7754 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8159    1.3650    0.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7304    0.3184    0.7569 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1877    2.5955    0.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0298    0.5041    0.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4870    2.7810   -0.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4080    1.7355   -0.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2901   -2.1283   -0.6033 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3477   -2.9562    0.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3049   -4.1474    0.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1316    1.3387    1.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2726    0.0154    2.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0803   -1.6465    0.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4250   -0.5436    0.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9546    0.9517    2.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0103   -0.7722    2.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9520   -0.9291   -1.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0796    0.7673   -1.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4160   -0.6215    1.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7634    3.7475   -0.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7535   -1.6331   -1.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0303   -2.8056   -1.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1614   -3.5849    0.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7464   -5.0763    0.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4617   -4.3945   -0.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 20  1  0  0  0  0
  3 23  1  0  0  0  0
  4 19  1  0  0  0  0
  5 16  2  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 24  2  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  9 14  1  0  0  0  0
  9 16  1  0  0  0  0
 10 15  2  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 34  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 21 35  1  0  0  0  0
 23 24  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
 25 38  1  0  0  0  0
 25 39  1  0  0  0  0
 25 40  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
93542

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.18
10 -0.63
13 0.37
14 0.3
15 0.64
16 0.77
17 0.18
18 -0.15
19 0.19
2 -0.28
20 0.1
21 -0.15
22 0.18
23 0.29
24 0.66
25 0.28
3 -0.33
34 0.15
35 0.15
4 -0.19
5 -0.57
6 -0.43
7 -0.57
8 -0.44
9 -0.34

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 7 acceptor
3 8 10 15 cation
5 2 8 9 15 16 rings
6 17 18 19 20 21 22 rings
6 8 9 11 12 13 14 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
25

>  <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>
00016D6600000008

>  <PUBCHEM_MMFF94_ENERGY>
56.1658

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.442

>  <PUBCHEM_SHAPE_FINGERPRINT>
10064457 181 18122913285062097196
1100329 8 18410569626588386034
12107183 9 17909563757257283553
12156800 1 17397313693420463062
12236239 1 17917721248123544032
12553582 1 18268425724899920014
12596602 18 17203605995182239859
12788726 201 17632309959655700537
13533116 47 18341897411719575035
13583140 156 18341053021175639285
13911987 19 18043834171658403188
14848160 33 18189326884072521154
15537594 2 18130791186927250021
17138139 8 17627489855483040991
17818456 19 17486223210161599673
1813 80 18271534087226253076
19930381 70 18265337213980780827
20511986 3 17703779336579577017
20600515 1 15482379898473491339
20645477 70 18333446551651261888
21133410 230 14596916410142415307
21421861 104 18127991727470453625
235170 7 17458061547292382118
23557571 272 16660362550221626773
23558518 356 17554042530181469309
23598291 2 18059582338672611113
238 59 17973125617540289318
46194498 28 17676489500785301909
463206 1 18271517680277258134
5309563 4 18337392617226425083
6669772 16 17967248733155361522
8272917 22 18411990147902193017
9981440 41 15904859819690834112

>  <PUBCHEM_SHAPE_MULTIPOLES>
484.23
9.69
4.09
1.62
6.82
3.59
-0.67
-0.9
0.52
-5.28
0.29
1.91
0.15
-0.94

>  <PUBCHEM_SHAPE_SELFOVERLAP>
992.669

>  <PUBCHEM_SHAPE_VOLUME>
283.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
