637758
 OpenBabel05082101313D

 25 25  0  0  0  0  0  0  0  0999 V2000
    3.0172    0.8087   -0.2285 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5696   -0.9660    1.1813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5941   -0.2421    0.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0703    1.0604    0.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4715   -1.2702   -0.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1827   -0.5291    0.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4218    0.5536   -0.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4239    1.3349    0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8250   -0.9957   -0.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3014    0.3068   -0.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8136    0.3831    0.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8315   -0.4118   -1.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2153   -0.0327    0.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4276    1.8880    0.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1186   -2.2914   -0.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0614   -1.5686    0.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9360    1.5103   -0.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6949    0.1796    0.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7961    2.3481    0.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5084   -1.7960   -0.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6494    1.4253   -0.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3555    0.5203   -0.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9115   -0.5833   -1.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3233   -1.3746   -1.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5538   -0.0220   -2.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  5  9  2  0  0  0  0
  5 15  1  0  0  0  0
  6 11  2  0  0  0  0
  6 16  1  0  0  0  0
  7 12  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  2  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 20  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
637758

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.43
10 -0.15
11 -0.14
13 0.71
14 0.15
15 0.15
16 0.15
19 0.15
2 -0.57
20 0.15
21 0.15
22 0.15
3 0.03
4 -0.15
5 -0.15
6 -0.18
7 0.28
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0009BB3E00000003

>  <PUBCHEM_MMFF94_ENERGY>
29.8696

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10680689 15 18411707603336135907
10751810 167 18411983563395464314
12186901 62 18343300353801181253
12932764 1 17417517090520337443
13760787 19 18334009489031147451
14123238 8 13551193298664870951
14144814 61 18334850610978136281
14252887 29 12175633862868422300
14325111 11 18408879625159382987
14993402 34 18259701220260206941
15669948 3 18341600551711340111
17834072 33 18261110785656390694
17870717 6 18059588974265124174
18186145 218 18409160026120216240
1986462 14 18202005425487112269
200 152 15123789574294964285
20279233 1 16773792610581011574
20300324 65 18342175596239640117
20325693 3 18342463638295076183
204376 136 15502378941282902576
20645477 70 16917356918131169758
20828058 21 18272087201572508982
21119208 17 18410576192981010164
22485316 2 17346597495639003774
22959321 60 12324247204315565190
2297311 6 18202012035742532613
23402539 116 18272083898568793245
23402655 69 18187359896213930964
23557571 272 18131078108181260005
23559900 14 17988921189348701264
449060 50 14996288015420355402
474 4 17386572521500229164
4990 188 18343869905245976078
57096353 35 18261383477435634647
77779 3 18412546517828449748

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
10.04
1.22
0.87
6.67
0.02
0
0.13
-2.7
-0.9
-0.02
0.71
-0.14
-0.11

>  <PUBCHEM_SHAPE_SELFOVERLAP>
521.436

>  <PUBCHEM_SHAPE_VOLUME>
148.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
