12038
 OpenBabel05082101303D

 26 26  0  0  0  0  0  0  0  0999 V2000
    2.4162   -0.2435    0.8528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6366    1.6148    0.0616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7593   -0.9187    0.2712 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3636   -0.3046   -1.4477 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3437   -0.4864   -0.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8505    0.5035    0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4715    0.6444   -0.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2200   -1.7579   -0.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4140   -0.7682    0.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5988   -1.8989    0.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7816   -0.3396   -0.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8398   -0.0938    0.8258 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1883    1.1717    0.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9826    2.8770   -0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0252    1.6055   -0.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4062   -2.6456   -0.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0247   -2.8953    0.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1733   -0.0150    1.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3065   -0.9808    0.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2074    1.4822    0.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1752    1.0413   -1.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5059    1.9909    0.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4947    2.9917   -1.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2958    3.0537    0.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7581    3.6480    0.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9676   -1.8671    0.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  6  1  0  0  0  0
  2 14  1  0  0  0  0
  3  9  1  0  0  0  0
  3 26  1  0  0  0  0
  4 11  2  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7 15  1  0  0  0  0
  8 10  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
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
12038

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
17
18
8
9
24
10
23
25
13
6
20
12
22
2
16
15
11
21
3
7
5
14
4
19

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.43
10 -0.15
11 0.63
12 0.28
14 0.28
15 0.15
16 0.15
17 0.15
2 -0.36
26 0.45
3 -0.53
4 -0.57
5 0.09
6 0.08
7 -0.15
8 -0.15
9 0.08

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 donor
1 4 acceptor
6 5 6 7 8 9 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
4

>  <PUBCHEM_CONFORMER_ID>
00002F0600000012

>  <PUBCHEM_MMFF94_ENERGY>
48.9616

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18343300353785421816
11031198 65 16917072178831581598
11132069 177 18343592841116204331
12251169 10 18334852861846934786
12932764 1 17489577979009210446
13024252 1 11963380839359610495
13296909 8 18334286561365601996
13581323 91 18335698368913899914
13764800 53 18340494361177239113
13839132 238 18270963440649083244
13897977 58 18335986479651973604
14325111 11 18411135797223486106
14614273 12 18188765042499905877
15219456 202 17988647359202839326
15669948 3 18339635758755319550
15775835 57 18261954055250830856
16945 1 18409738373832171551
1741750 31 18197779890870166569
17846911 113 18412542124140365419
18186145 218 17916314844191996294
20112054 60 18410854335089602901
20510252 161 18342178851645509289
20645464 45 18131914857798910598
20645477 56 18339649936062490548
20871998 184 18271527593204286767
21524375 3 18125428731395670693
21652331 79 18266738159382577312
22802520 49 17772486594069744814
23402539 116 18342164614150923295
23557571 272 18272943729915978388
23559900 14 18128821838034659022
2748010 2 18122076307905976087
305870 269 18118962499165154802
6333449 129 18413103940196007745
7364860 26 17981886337312424534
77492 1 17603589642559980406
81228 2 18338249218805182811

>  <PUBCHEM_SHAPE_MULTIPOLES>
264.64
6.41
2.19
0.82
5.07
1.28
-0.11
1.34
1
-2.07
0
0.56
-0.07
0.12

>  <PUBCHEM_SHAPE_SELFOVERLAP>
547.075

>  <PUBCHEM_SHAPE_VOLUME>
152.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
