91766
 OpenBabel05082101313D

 44 46  0  0  0  0  0  0  0  0999 V2000
   -2.9794   -3.0712    0.2011 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5332    2.5160    2.3070 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7140    1.0833   -0.6670 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1679   -0.4000   -2.1521 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0422   -1.0279   -0.2627 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0441   -0.6972    0.1551 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4224   -1.0807   -0.8711 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0142   -0.5382    1.5014 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0658    3.3747   -1.1692 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7082    1.1307   -1.1441 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8911    2.8995   -0.4193 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4713    1.2290   -0.5033 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0554    0.3055    1.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2727   -0.4660    0.9282 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8958    2.0231    0.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7919   -0.2624   -0.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2334    0.9941    1.9229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8951    0.4815   -0.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7491    1.8588    1.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0874    1.3463   -0.8258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8227   -1.5694    0.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9528    0.7376    1.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0921   -1.4671   -0.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2222    0.8400    0.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1490   -0.1522   -0.8090 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7322   -0.8528   -0.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2184    2.5958   -0.7402 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6919    0.5596   -0.7125 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9270   -1.4324    0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5763   -1.6277   -0.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9658   -2.7868    0.3915 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6151   -2.9820   -0.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8098   -3.5615    0.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3537    0.8614    2.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5074   -0.0555   -1.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2095    1.4746   -1.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5268    1.6010    1.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5416   -2.3232   -0.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7526    1.7860    0.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5935    3.8623   -0.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7186    0.6713   -0.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8961   -3.2379    0.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7148   -3.5848   -0.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8400   -4.6160    0.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 19  1  0  0  0  0
  3 25  1  0  0  0  0
  4 25  1  0  0  0  0
  5 25  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 27  2  0  0  0  0
 10 28  2  0  0  0  0
 11 15  1  0  0  0  0
 11 27  1  0  0  0  0
 11 40  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 41  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 21  2  0  0  0  0
 14 22  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 23  2  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 17 19  1  0  0  0  0
 17 34  1  0  0  0  0
 18 20  2  0  0  0  0
 18 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  2  0  0  0  0
 26 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  2  0  0  0  0
 31 33  2  0  0  0  0
 31 42  1  0  0  0  0
 32 33  1  0  0  0  0
 32 43  1  0  0  0  0
 33 44  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
91766

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
105
79
54
81
64
112
98
104
51
90
37
108
10
80
86
63
99
49
47
94
43
97
107
33
48
106
38
75
26
73
113
24
36
95
7
88
23
100
87
25
111
102
52
110
85
46
57
60
17
27
68
78
41
62
69
50
12
84
91
34
30
77
6
93
2
92
96
89
42
44
35
55
109
103
58
70
59
101
39
13
67
40
16
32
76
18
71
74
8
66
15
19
31
83
22
20
53
14
11
28
3
65
72
82
61
45
9
4
56
5
21
29

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
44
1 -0.18
10 -0.57
11 -0.55
12 -0.49
13 0.08
14 0.08
15 0.12
16 -0.14
17 -0.15
18 -0.15
19 0.19
2 -0.19
20 -0.15
21 0.18
22 -0.15
23 -0.15
24 -0.15
25 1.16
26 0.09
27 0.69
28 0.54
29 0.19
3 -0.34
30 0.19
31 -0.15
32 -0.15
33 -0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.34
40 0.37
41 0.37
42 0.15
43 0.15
44 0.15
5 -0.34
6 -0.19
7 -0.19
8 -0.17
9 -0.57

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 10 acceptor
1 11 donor
1 12 donor
1 8 acceptor
1 9 acceptor
6 13 15 17 18 19 20 rings
6 14 16 21 22 23 24 rings
6 26 29 30 31 32 33 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
33

>  <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>
5

>  <PUBCHEM_CONFORMER_ID>
000166760000004F

>  <PUBCHEM_MMFF94_ENERGY>
112.4411

>  <PUBCHEM_FEATURE_SELFOVERLAP>
40.652

>  <PUBCHEM_SHAPE_FINGERPRINT>
10670039 82 16371000764163299733
11135609 187 18119536677007509380
11146851 88 18343019986684173854
11227688 84 17405421587007151719
11374522 175 18263640659271389099
11720765 8 18412259566558460288
11973864 48 18041001804758504467
1200032 147 11743536797196841902
12107183 9 18195541293749240761
12144600 37 18187935036461204691
12202916 173 18187082820254929570
12516196 113 17917428696399335650
12838862 33 18337951299095573716
13533116 47 18271805752766541905
1361 2 18409170978725158554
13782708 43 17274539945046789885
14117953 113 18341054017181310902
14347332 77 18272089371074903889
1454969 45 18336557071312141604
15082195 135 17677064528936125596
15119646 104 18412832360581282674
15183329 4 18408044013665938937
15250474 111 18342465849902806466
15475509 8 17167864145244904125
16126227 98 9510589209422407634
17857418 61 18343868813765087617
18470217 77 14333140628797690155
19301676 85 18335423413761920347
19958102 18 18408599271591305181
20028762 73 18271810056483087134
20511986 3 18271519887948438134
20567600 234 13039182619562955072
20567600 247 18342174474978817325
21133410 58 18334008389298707563
21716022 299 16155652551314326848
21781055 127 17560809772023597987
23559900 14 18340483491158267049
27425 322 16009882808338383112
3004659 81 18409727361366999082
3459 83 18335707126547401841
397830 11 11023820700305390029
4015057 19 18335989730826166209
4073 2 18043819890168671058
439807 62 18269839886502038887
463206 1 18334586762969688890
57035037 87 14707500231041522238
5951187 136 14851899088110506318
59682541 52 18407757054016004445

>  <PUBCHEM_SHAPE_MULTIPOLES>
609.78
19.73
3.69
1.37
19.55
0.54
0.36
8.92
-6.54
-6
-0.01
0.72
-0.7
-1.15

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1331.063

>  <PUBCHEM_SHAPE_VOLUME>
330.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
