932
 OpenBabel05082101303D

 32 34  0  0  1  0  0  0  0  0999 V2000
    0.3366    0.1776    1.9431 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2290   -2.8940   -0.6235 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8463   -1.3308   -1.9323 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4276    3.0540   -0.2097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7493    1.1840   -1.6763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6536   -0.8373    1.6886 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0188   -2.1604    1.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7530   -0.2944    0.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5742   -0.6493    0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9524   -1.9799    0.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2473    0.3471    0.9337 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5082   -0.4002   -0.9965 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8811    1.5887    0.8655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4079    0.8903    1.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1041   -0.9833   -0.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1247    0.8492   -1.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8155    1.8401   -0.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4153    1.3868    0.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1114   -0.4867   -1.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7670    0.6983   -0.8692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1424   -1.0161    2.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7160   -2.9400    1.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6381   -2.5109    2.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6408    2.3648    1.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1454    1.4343    2.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6291   -1.9105   -0.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8509    1.0444   -1.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9187    2.3108    0.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3821   -1.0277   -2.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2989   -2.1249   -1.8347 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0427    3.0542   -0.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0921    2.0099   -1.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  2  0  0  0  0
  3 12  1  0  0  0  0
  3 30  1  0  0  0  0
  4 17  1  0  0  0  0
  4 31  1  0  0  0  0
  5 20  1  0  0  0  0
  5 32  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  1  0  0  0
  7 10  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 24  1  0  0  0  0
 14 18  1  0  0  0  0
 14 25  1  0  0  0  0
 15 19  2  0  0  0  0
 15 26  1  0  0  0  0
 16 17  2  0  0  0  0
 16 27  1  0  0  0  0
 18 20  2  0  0  0  0
 18 28  1  0  0  0  0
 19 20  1  0  0  0  0
 19 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
932

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4
5

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.36
10 0.42
11 0.08
12 0.08
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.08
18 -0.15
19 -0.15
2 -0.57
20 0.08
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.53
30 0.45
31 0.45
32 0.45
4 -0.53
5 -0.53
6 0.42
7 0.06
8 -0.14
9 0.09

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 donor
1 5 donor
6 1 6 7 9 10 11 rings
6 8 14 15 18 19 20 rings
6 9 11 12 13 16 17 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
42

>  <PUBCHEM_CONFORMER_ID>
000003A400000003

>  <PUBCHEM_MMFF94_ENERGY>
60.1986

>  <PUBCHEM_FEATURE_SELFOVERLAP>
40.626

>  <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17317648376449958027
10498660 4 18260541238944699317
10871710 139 15742197090151411148
11221954 11 17752216242503341492
11471102 22 8357982096141429328
11640471 11 16878769638583736385
12251169 10 11097859583793559369
12363563 72 13398628316674827087
12400797 245 8574426500271043762
12400797 292 18059580152486687106
12633257 1 12829479346866860733
12714826 92 12175083011125626473
12730499 353 18260840276205869371
12892183 10 10881403140448907455
13103583 49 10954276516153781709
13134695 92 17825367606034855154
13294875 104 18186796964041824338
13464514 151 18263089837893141728
13533116 47 9943229490321907861
14250199 8 18338797797798193977
14614273 12 17551534548896545650
15664445 248 16553076775956318981
15852999 172 17987235719638086466
16752209 62 16343418398331044129
16945 1 18269848531331715514
17349148 13 17917724521726601160
18186145 218 18336277785471045912
18981168 100 17603877663077237377
19862831 5 17846782892703209253
20361792 2 13183021834726092649
20775530 9 13828479045969721813
21524375 3 18188762963324245426
21731516 1 13758362188880950803
22907989 373 17475807914368306028
23557571 272 17827089707357870955
238 59 18201438133311224636
25 1 18336845103511760922
2748010 2 18123779653301813682
3082319 5 17846780689474826033
392239 28 12328804739678495973
4371632 12 12171394408178192408
474 4 18333443253353943553
5262128 65 17631750295362556260
633830 44 18340497677292944257
6442390 28 17823156608748079555
7097593 13 10737290142885343933
81228 2 17318760205812233715
8988823 20 8862358944012360437
9981440 41 18121207942822550162

>  <PUBCHEM_SHAPE_MULTIPOLES>
382.24
6.69
2.53
1.69
4.41
0.18
0.01
-4.43
-3.64
-1.94
-0.05
0.27
0.25
0.64

>  <PUBCHEM_SHAPE_SELFOVERLAP>
849.809

>  <PUBCHEM_SHAPE_VOLUME>
202.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
