5370602
 OpenBabel05082101313D

 30 30  0  0  0  0  0  0  0  0999 V2000
   -0.7177   -3.3852    0.0719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1944    0.9135    0.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6611    0.7652    0.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8158    0.1953   -0.8929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6315    2.3806    0.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2131   -0.6723    0.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0490   -1.1230    0.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2215   -0.2421    0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8673    0.1277    1.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6687    0.2086   -1.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2225   -2.6006    0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9818    0.9642    1.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7831    1.0451   -1.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4396    1.4229   -0.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5767    0.4439    1.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2456    1.2205    1.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2649    1.3174   -0.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7182   -0.8921   -0.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8908    0.4032   -0.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3694    0.5336   -1.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3027    2.8970   -0.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7216    2.4637    0.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2044    2.9048    1.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0057   -1.4085    0.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5212   -0.2226    2.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1665   -0.0781   -2.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2651   -2.9486   -0.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4930    1.2584    2.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1396    1.4025   -2.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3073    2.0742   -0.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 15  1  0  0  0  0
  3  6  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  2  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 25  1  0  0  0  0
 10 13  2  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  2  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5370602

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
7
3
6
5
4
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.57
10 -0.15
11 0.5
12 -0.15
13 -0.15
14 -0.15
24 0.15
25 0.15
26 0.15
27 0.06
28 0.15
29 0.15
3 0.14
30 0.15
6 -0.29
7 -0.01
8 0.03
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
3 2 4 5 hydrophobe
6 8 9 10 12 13 14 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
0051F2EA00000003

>  <PUBCHEM_MMFF94_ENERGY>
36.3381

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18266178335716896054
10465860 228 18194124006165213049
10498660 4 18343017749291055721
10618630 7 9799700289554625096
11725454 13 16915064491989742744
12138202 97 18058736943312017950
12500047 106 18340770446486613438
12707595 3 10303799982869349745
13296908 3 9511459987759534729
13380537 58 18267588081817808150
13538477 17 18116144665806526554
13705890 14 15410892968134488244
13764800 53 18336559303682305393
14252887 29 8142074373412770604
15775835 57 18113619023104768580
15852999 172 18202570600613537550
16945 1 18194968675824019826
17357990 137 18041284339393995348
1741750 31 18338237171232110896
18186145 218 17989216927315787281
20361792 2 9223227434149133297
20510252 161 18197505223400477659
20671657 1 18053669075228818665
20711985 344 17977950407902368754
21499 59 18408600353648640245
21524375 3 18260545627936681635
21713013 43 15267053787795534045
2255824 54 18050008796804619519
23402539 116 18199736093685503204
23526113 38 17489594506027405010
23557571 272 17909835671462556596
23559900 14 18201168732701049012
25 1 17916882239204622896
2748010 2 18264791933327493127
276578 36 18408606937564427658
305870 269 18337950086843508299
3071541 236 18263637540533671483
6333272 397 18409729599192750361
633830 44 18201723912162008493
6442390 28 18269580332637077995
7364860 26 18053662469368943171
81228 2 17908151219300949779
84936 182 18200029508750716969
88987 49 18266462203506952524

>  <PUBCHEM_SHAPE_MULTIPOLES>
282.24
6.36
2.64
1.12
3.45
2.41
-0.12
-5.25
-0.41
1.03
0.18
-0.7
-0.28
-0.32

>  <PUBCHEM_SHAPE_SELFOVERLAP>
572.175

>  <PUBCHEM_SHAPE_VOLUME>
164.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
