7335
  -OEChem-10261507483D

 32 32  0     1  0  0  0  0  0999 V2000
   -2.1189   -0.0146    0.1687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1569   -1.9633   -1.0714 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5979    0.0987   -0.3229 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2252   -0.4953    0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9085    0.4422   -0.4339 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7653    1.4521    0.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6605    1.8957   -0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5523    2.3310    0.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7019   -0.8426    0.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8186    2.8408   -0.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5781   -1.3163   -1.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8956   -1.2382    1.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4414   -1.3195   -0.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2116   -1.8708    1.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6333    0.2793   -1.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1300   -0.6976    1.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1391   -1.4703   -0.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0264    0.3847   -1.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6182    1.9815   -0.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9921    1.3356    1.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6966    3.3801    0.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6112    2.5938    0.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2288    2.7796   -1.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5270    3.8817   -0.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9822   -1.8478   -1.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0697   -0.4659   -1.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3604   -1.9989   -0.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7002   -1.9202    1.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2641   -0.9021    2.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1357   -1.3032    1.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5982   -1.8296    1.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4697   -2.9149    0.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7335

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
17
30
11
20
23
22
16
29
21
27
19
5
15
32
33
3
13
31
28
10
7
8
2
24
4
26
6
9
25
12
14
18

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 0.14
11 0.14
12 -0.3
13 0.66
14 0.06
2 -0.57
21 0.15
28 0.15
29 0.15
3 0.14
5 0.42
6 0.14
7 -0.28
8 -0.29
9 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
6 3 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
00001CA700000001

> <PUBCHEM_MMFF94_ENERGY>
21.5997

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
12138202 97 18049161072938359748
12553582 1 18410855494567742566
13380535 76 17908133279195647861
13538477 17 18044940065469579444
14252887 29 18269845370462651874
15276787 5 15697455342086570334
15279307 12 17755024090558267930
15669948 3 18263926527676850822
161256 15 18340770458981547404
16945 1 18122621644056208336
193761 8 18411132558634139204
19766037 51 18115322183616669387
20645476 183 17828215289558160572
20645477 70 18195238052157757631
20715346 28 17774145813409582202
20871998 184 18271527489892651287
20871998 22 18341055202370016722
21296965 67 18410295839022418731
21501502 16 18410009940208722880
22445834 79 17983023537652256203
2255824 54 17474110277105083477
23184049 29 18409440393158732512
2334 1 18338230591210461405
23500284 5 18187362099637733603
23552423 10 18260268581166516980
23557571 272 18270956844054031322
23559900 14 18054786175460328558
23598291 2 17986119723646740695
23598294 1 18337111138086492690
2748010 2 18340756100821519916
3071541 236 18047743802381662281
6338986 31 18268687550190079727
7364860 26 18055918946470436136
81228 2 18338227155310568705

> <PUBCHEM_SHAPE_MULTIPOLES>
276.37
5.21
2.95
1.01
1.61
1.48
0.08
-3.77
0.17
-2.02
0.11
0.31
-0.49
0.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
551.63

> <PUBCHEM_SHAPE_VOLUME>
163.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
