637760
 OpenBabel05082101313D

 28 29  0  0  0  0  0  0  0  0999 V2000
    1.5772    2.4791   -0.6750 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3427    0.3152   -0.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3116    0.1944    0.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2924    1.2915   -0.5662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9480    0.6954    0.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0903    0.7759   -0.7683 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2293   -0.9905   -0.6236 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4040    0.7402    0.5855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6988   -0.6205   -0.8634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2320    0.5287    1.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2174   -1.9089   -0.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3922   -0.1783    0.9400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0065   -1.1008   -0.9341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5396    0.0481    1.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2987   -1.5029    0.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9268   -0.7666    0.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6104    1.0202    1.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3477    0.5098   -1.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4082   -1.3331   -1.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4881    1.7667    0.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0111   -0.9218   -1.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9488    1.1636    2.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1469   -2.9396   -0.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2338    0.1373    1.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3074   -1.7389   -1.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2566    0.3083    1.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0684   -2.2178    0.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9446   -1.1415    0.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  2  4  1  0  0  0  0
  2  7  2  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  2  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 11  1  0  0  0  0
  7 19  1  0  0  0  0
  8 12  2  0  0  0  0
  8 20  1  0  0  0  0
  9 13  1  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 22  1  0  0  0  0
 11 15  2  0  0  0  0
 11 23  1  0  0  0  0
 12 15  1  0  0  0  0
 12 24  1  0  0  0  0
 13 16  2  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
637760

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
7
4
5
3
2
9
6

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.57
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.15
18 0.15
19 0.15
2 0.09
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
3 0.03
4 0.47
5 -0.18
6 -0.14
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
6 2 7 8 11 12 15 rings
6 3 9 10 13 14 16 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0009BB4000000007

>  <PUBCHEM_MMFF94_ENERGY>
55.4418

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10751810 167 13695585559761106957
11128504 68 11674884407089771923
11543360 7 13045954507262069168
11796584 16 16226038960249191658
12107183 9 17411915971982434347
12251169 10 17988924474360320588
12363563 72 17894917299806460932
12553582 1 18336555949149323398
12596602 18 17418089936178785418
12707595 3 17603307059254905904
12892183 10 17632572713159604602
13167823 11 18202283606392880691
13464513 79 18410012122674257194
13533116 47 18339645654676175515
13583140 156 17059476466194796953
13675066 3 18413112749374405145
1420 369 18409730646927510675
14252887 29 18408321069226491914
14341114 328 17131828789736870082
14386348 63 17603305959574447362
15885798 251 18261116240186027661
1813 80 18187655669321302292
18186145 218 16732984249754649413
19050596 39 17989488541226719955
193927 3 18040726835105528018
19862831 5 12396299253017944341
200 152 18411693301464272837
20281475 54 18334861640285425309
20325693 3 14129058106607038547
20369508 70 17313096475715393760
20432913 95 18408886230618780139
20645477 70 17968094273874747221
20671657 53 17530683203675258900
20871998 22 18337111155635457972
21065198 48 17989488510956214195
21065199 12 17703790271539406170
21501925 9 18411135840036112988
21652331 79 9583525317297833043
21673915 165 18272645766333283350
21728266 224 17560792278120764535
22224240 67 18341601677530478632
2255824 54 18265623258718181380
22646028 1 18343302578467568399
22646028 28 18410575089153413463
23557571 272 16008740329863248404
2637199 183 8070029990736449608
26918003 58 18409446999003063187
32948 21 15068610574607095055
341906 21 16128385848002773809
42 15 18273217486693688977
4990 188 12035448320222083592
5104073 3 18202289130148072619
5281201 14 16660365908812290525
5374978 207 17274826861177112059
573450 72 17846500335811497491
7064713 232 17632289060355439046
76465 3 18042393635321392114
90316 7 17988937634705125137

>  <PUBCHEM_SHAPE_MULTIPOLES>
323.4
10.7
1.71
1.1
4.03
0.16
-0.1
-4.05
-2.81
-1.45
0.37
0.43
0.07
-0.72

>  <PUBCHEM_SHAPE_SELFOVERLAP>
695.42

>  <PUBCHEM_SHAPE_VOLUME>
178

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
