67005
 OpenBabel05082101303D

 38 39  0  0  0  0  0  0  0  0999 V2000
   -1.2912    2.9292   -0.0320 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.8566    3.3832   -0.0222 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4417   -2.2775   -0.0277 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.1150   -0.1881   -0.0229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0921    2.5639   -0.0100 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.2028   -1.0473   -0.0152 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.2961    0.4447    0.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7275   -2.0145    0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8250   -0.9747    0.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8047    0.2139    0.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4888   -1.1525    0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7367    1.4546    1.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7780    0.9175   -1.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6776   -3.1259    1.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9561   -2.6370   -1.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2017    1.1728    0.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8364   -1.5722    0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5329    0.7534    0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8483   -0.6109    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6385    1.7673   -0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7826   -1.1928   -0.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0175   -1.0394    1.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9744    1.6922    1.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2211    2.3567    0.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5571    1.0199    1.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3444    1.8516   -1.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5534    0.1796   -2.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8671    1.0468   -1.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9043   -3.8676    0.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4550   -2.7250    2.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6364   -3.6535    1.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9440   -1.8939   -2.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1732   -3.3673   -1.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9188   -3.1586   -1.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0490   -2.6369   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4595    2.4887    0.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6497    1.5926    0.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7207    2.2429   -0.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  6  2  0  0  0  0
  5 16  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  2  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 35  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
M  CHG  4   1  -1   3  -1   5   1   6   1
M  END
>  <PUBCHEM_COMPOUND_CID>
67005

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.52
10 -0.14
11 -0.14
16 0.13
17 -0.15
18 -0.14
19 0.13
2 -0.52
20 0.14
3 -0.52
35 0.15
4 -0.52
5 0.91
6 0.91
7 0.14
8 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 1 anion
1 2 acceptor
1 3 acceptor
1 3 anion
1 4 acceptor
3 7 12 13 hydrophobe
3 8 14 15 hydrophobe
5 7 8 9 10 11 rings
6 10 11 16 17 18 19 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <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>
000105BD00000001

>  <PUBCHEM_MMFF94_ENERGY>
133.5744

>  <PUBCHEM_FEATURE_SELFOVERLAP>
50.987

>  <PUBCHEM_SHAPE_FINGERPRINT>
10693767 8 17911770537297839623
10967382 1 18410857663467483688
11578080 2 16842182380401178859
11680986 33 18267298927297050169
12553582 1 18410577254080785146
13027679 85 18410857697975201037
13140716 1 18410575106486192386
14178342 30 18268987768451660192
14223421 5 18048314736668523010
14790565 3 18122922931585797312
15309172 13 18122915230703232161
15442244 35 18412267254622746602
16752209 62 18048023078535311026
16945 1 18265895765628675618
193761 8 18194403518204537409
19591789 44 17618513081644469538
19868273 325 18408885156808442614
20510252 161 18054225436660476632
21267235 1 18339091465950044890
21339142 51 18407758140362947494
21501502 16 18339364191988313070
21524375 3 18125160437984886411
2334 1 18266458891823481546
23388829 49 17910670195975827318
23402539 116 18200581511111861183
23419403 2 16252420784074869171
23463225 33 18410296921406872806
23493267 7 17096934551178804745
23559900 14 18340484479364728562
238 59 17322343226950522069
25 1 17900807272402262829
2748010 2 18340485689706599670
3084891 72 18192983820886108875
335352 9 18194403286350052846
34934 24 18409439276699422058
352729 6 17689717459233752912
43471831 8 17545321238262144136
54173680 148 18409452470607061194
589210 1 18266461099378590945
6992083 37 18270975578105355555
7364860 26 18051695747993536824
7832392 63 18340209681996371058
81228 2 18339349803831995562
8809292 202 18335987493143085658
9709674 26 18199187291929783598

>  <PUBCHEM_SHAPE_MULTIPOLES>
378.15
5.08
3.72
0.93
3.34
0.74
-0.11
-1.67
-0.09
-0.32
0.14
-0.81
-0.18
-0.02

>  <PUBCHEM_SHAPE_SELFOVERLAP>
821.959

>  <PUBCHEM_SHAPE_VOLUME>
210.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
