4788
 OpenBabel05082101303D

 34 35  0  0  0  0  0  0  0  0999 V2000
    0.3844   -0.3697   -0.9263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4027    2.0869    0.5615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2504   -2.4739   -0.6690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8449    0.6371   -0.3636 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6509    0.3161   -1.6560 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3175   -0.0494    1.9380 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2147   -0.9657    1.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4752    0.0483    0.9782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3674   -0.4952    0.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7917   -0.2009   -0.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5242   -0.8532    1.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4735    1.0383    0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2592    1.0880    0.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6861   -1.2079   -0.4131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6213    1.3697    0.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0481   -0.9262   -0.5187 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5958   -0.7625    0.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5451    1.1290   -0.8813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5157    0.3626   -0.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6063    0.2286   -0.7880 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6683   -0.4253    2.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9164    0.9528    2.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5839   -1.9880    1.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5944   -1.0202    2.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5241   -1.6297    1.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6697    1.7647   -0.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9796    2.3762    0.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7520   -1.7054   -0.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4159   -1.4706    0.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5501    1.9065   -1.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4849    1.7780    0.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0122   -3.0314   -0.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9903    1.5752   -0.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2932   -0.3841   -1.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 13  1  0  0  0  0
  2 31  1  0  0  0  0
  3 14  1  0  0  0  0
  3 32  1  0  0  0  0
  4 19  1  0  0  0  0
  4 33  1  0  0  0  0
  5 20  1  0  0  0  0
  5 34  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 17  1  0  0  0  0
 11 25  1  0  0  0  0
 12 18  2  0  0  0  0
 12 26  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 19  2  0  0  0  0
 15 27  1  0  0  0  0
 16 19  1  0  0  0  0
 16 28  1  0  0  0  0
 17 20  2  0  0  0  0
 17 29  1  0  0  0  0
 18 20  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
4788

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
9
13
15
17
14
16
8
4
6
18
3
7
10
2
11
5

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.57
10 0.09
11 -0.15
12 -0.15
13 0.08
14 0.08
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.08
2 -0.53
20 0.08
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.53
30 0.15
31 0.45
32 0.45
33 0.45
34 0.45
4 -0.53
5 -0.53
6 0.14
7 0.06
8 -0.14
9 0.42

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <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>
50

>  <PUBCHEM_CONFORMER_ID>
000012B400000009

>  <PUBCHEM_MMFF94_ENERGY>
60.4465

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.523

>  <PUBCHEM_SHAPE_FINGERPRINT>
11796584 16 17846500344312294358
12107183 9 17541088775714828632
12186901 62 18272086089334280373
12236239 1 18040433283118494335
12363563 72 15769784567383891250
12390115 104 17773322240952484977
12616971 3 17458611320455035178
13760787 19 18408320003584472570
14386348 63 16487255482631428526
15183329 4 18338807723910805022
15342168 16 16732994157974903550
15788980 27 14045743716111992952
17834072 33 18113617901991339974
18186145 218 17603856836543558970
19862831 5 18187076273758600128
20325693 3 18343586252599546415
204376 136 16081089294339942906
20645477 70 15936959752857969354
21857420 4 16118755470167890942
22079108 93 16732707168349842657
22094290 60 18272651259469269776
22854114 59 14923944543958723930
2297311 6 18130794468646156805
23175994 123 16343701045380166051
23402539 116 18201991132373911133
23402655 69 18186522120478430174
23557571 272 17703518709300118557
23559900 14 18131064987061387008
296302 2 15285354016182781489
3004659 81 18340770330792223342
3298306 158 17632577123759364903
474 4 17385448743159082620
542803 24 17894629253466386567
543368 44 17968664924820867580
59755656 520 16805042934571898466
633830 44 17385722474315208906

>  <PUBCHEM_SHAPE_MULTIPOLES>
382.24
11.32
1.59
1.29
0.87
0.1
-0.23
-1.67
3.74
-0.85
0.06
1.15
0.15
-1.23

>  <PUBCHEM_SHAPE_SELFOVERLAP>
826.316

>  <PUBCHEM_SHAPE_VOLUME>
209

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
