2775
 OpenBabel05082101303D

 25 26  0  0  0  0  0  0  0  0999 V2000
   -1.8122   -1.4408   -0.1240 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9799    2.4796    0.4069 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9561   -1.8235   -0.0856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0936   -1.2396   -0.1388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4498    0.5581    0.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5502   -0.8201   -0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8182    1.1359    0.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5786   -1.6331   -0.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8396   -1.0486   -0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9596    0.3326    0.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6686    1.3456    0.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8600    0.7503    0.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9922   -0.7074   -0.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0797    3.2709   -0.7748 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2149   -1.1600    0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4776   -2.7062   -0.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9151    0.8410    0.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6095    2.4189    0.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7743    1.3309    0.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9884    3.0139   -1.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1372    4.3219   -0.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2020    3.1356   -1.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9919   -1.9273   -0.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3390   -0.6825    0.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3707   -0.4598   -0.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  0  0  0  0
  3  9  1  0  0  0  0
  3 15  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  2  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  2  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 12 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
2775

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.23
10 -0.15
11 -0.18
12 -0.14
13 0.71
14 0.28
15 0.28
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.36
3 -0.36
4 -0.57
5 0.03
6 0.08
7 0.08
8 -0.15
9 0.08

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 acceptor
1 4 acceptor
6 1 5 6 11 12 13 rings
6 5 6 7 8 9 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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>
00000AD700000002

>  <PUBCHEM_MMFF94_ENERGY>
66.2051

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.399

>  <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 18200053779821507134
10967382 1 18267303320811184528
10989021 7 18410854377812311932
11132069 177 18198338460083247682
11471102 20 18411131463865280615
11680986 33 18265898149398887138
11806522 49 18411978091628468542
12032990 46 18341615871701461878
13132413 78 18411984620142347468
13140716 1 18268143167554060264
13380535 76 18048310347259594760
15375462 189 18115874005315030482
15442244 35 18413110545834649137
15536298 74 18273213131802644152
16945 1 18266181806108051747
17990270 104 18410008862097572049
193761 8 18050849124103673634
19868273 325 18337675191851536638
200 152 17917698090350356975
20559304 39 18339642355455632737
20645477 70 18264760138285883695
20671657 1 18268434718276367468
20871998 184 17987231132159586998
20871998 22 18200883859366139494
21029758 11 18341607101188027649
21029758 27 18335992999190620502
21267235 1 18341059544371482598
21296965 67 18412261701298708466
21501502 16 18340777021865486649
221490 88 18263931110417966459
22213442 358 18412261709809508758
2334 1 18411699880979597858
23402539 116 18269265786248683574
23419403 2 15038975467568310159
23463225 33 18338800018190862382
23532345 42 18341038662767536298
23552423 10 18266459982771483557
23557571 272 18127700331488580350
2748010 2 18340476781881137196
3071541 12 18266745864348073900
3071541 158 18335137596345451996
3071541 250 18411710905955028868
3071541 37 18119533381928472581
34934 24 18192988214784956051
458136 41 17831599921393080609
5493415 88 18412260631893991459
6992083 37 18198076776237047273
7364860 26 18269555107982866392
81228 2 17979090292401607704
8809292 202 18261397779819532067
90316 7 18118673319386289544

>  <PUBCHEM_SHAPE_MULTIPOLES>
285.22
5.56
2.78
0.66
0.1
2.41
0.02
-3.41
0.1
-1.03
0.45
-0.05
0.17
-0.2

>  <PUBCHEM_SHAPE_SELFOVERLAP>
613.709

>  <PUBCHEM_SHAPE_VOLUME>
157.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
