31231
 OpenBabel05082101303D

 24 24  0  0  0  0  0  0  0  0999 V2000
    3.4665   -0.0491   -0.0667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5708   -1.4100    0.5602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6211    0.6614    0.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0894    0.9172    0.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2743    1.7304    0.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1427   -0.6465   -0.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1262    0.1836   -0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6479    1.4915    0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2309   -0.8854   -0.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9378   -0.3462    0.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2710   -0.2368   -0.6315 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8871   -1.4102   -0.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3543    1.4546    1.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3605    1.5387   -0.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0884    2.7531    0.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7177   -1.5446   -0.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3405    2.3283    0.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5367   -1.9228   -0.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8104   -1.1843   -0.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8650    0.5497   -0.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1158   -0.0107   -1.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5519   -1.8803   -1.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5831   -1.9787    0.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9819   -1.4095   -0.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  6  9  2  0  0  0  0
  6 16  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
31231

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
12
6
10
3
2
11
5
7
9
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.36
10 0.45
11 0.06
12 0.28
15 0.15
16 0.15
17 0.15
18 0.15
2 -0.57
3 -0.14
4 0.2
5 -0.15
6 -0.15
7 0.08
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
000079FF0000000C

>  <PUBCHEM_MMFF94_ENERGY>
45.9215

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18202566189418198446
11062470 55 14201398278742534895
11471102 20 18410851087909613325
11543360 7 16081386179722816038
11769659 78 18343017796065417958
12032990 46 18412268311416952790
124424 183 18261109668843600443
12932764 1 16733252534723055921
13571099 22 18410011065400080933
13690532 89 18412542098085757519
14115302 16 17967541185403803015
14325111 11 18410857680674018944
14911166 2 18334289860295981239
14993402 34 18342461456235444502
16945 1 18411145744119856321
18186145 218 17676480675064896597
200 152 17989198253393836421
20201158 50 18409730655749462883
20645477 70 18411416237023576775
20671657 53 18412546504896393477
20871998 22 18058178232417464878
21501925 9 18413100667552208712
221490 88 18191872446880317323
23402539 116 18272080552789055230
23402655 69 18339913849714448341
23463225 33 18410858737552244574
23559900 14 18334575755168436378
2748010 2 18120941864823592480
5493415 88 18338519745699382915
57812782 119 18408601478476403953
7364860 26 18270118058115889120
8809292 202 18187933914619990051

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
6.63
1.59
0.66
1.28
0.29
0.01
-2.7
0.8
-0.54
-0.08
0.19
-0.04
0.13

>  <PUBCHEM_SHAPE_SELFOVERLAP>
482.172

>  <PUBCHEM_SHAPE_VOLUME>
136.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
