57353762
 OpenBabel05082101323D

 45 45  0  0  0  0  0  0  0  0999 V2000
    1.9194    1.4874   -1.5139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8014   -0.4441    0.4415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0386   -1.7712    0.3163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5403    0.5259   -0.7254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5359   -1.5875    0.5319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2400    1.9672   -0.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7332   -2.8677    0.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9215    2.1527    0.4731 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7805   -2.6033    0.3005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6708    1.9873   -0.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2552   -1.8777   -0.9667 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5855    1.8701    0.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7428   -1.5109   -0.9582 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7800    1.3306   -0.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2117   -0.6311    0.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8162    0.6111    0.4994 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3903    1.3611    1.6633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5760    0.0149    1.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8750   -0.6711    0.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4237   -2.4756    1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2306   -2.2120   -0.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4448    0.5505   -1.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7486    0.1615   -1.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3511   -1.2264    1.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1787   -0.8136   -0.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0630    2.3180    0.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2346    2.6127   -1.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0207   -3.3264   -0.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9742   -3.5900    1.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8860    1.4609    1.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9079    3.1621    0.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0405   -2.0313    1.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3047   -3.5641    0.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5756    2.8470   -1.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7569    1.1093   -1.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6652   -0.9760   -1.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0690   -2.5279   -1.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3888    1.1838    1.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8510    2.8481    0.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0081   -1.0383   -1.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3248   -2.4411   -0.9212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9814   -1.0893    0.7905 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7317    2.3524    1.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2500    0.8424    2.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6416    1.4861    2.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3  5  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  6  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 13  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 14  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 15  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  3  0  0  0
 15 42  1  0  0  0  0
 16 17  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
57353762

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
12 0.06
13 0.14
14 0.49
15 -0.29
16 -0.12
17 0.14
42 0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 1 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
5

>  <PUBCHEM_CONFORMER_ID>
036B262200000007

>  <PUBCHEM_MMFF94_ENERGY>
21.3127

>  <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

>  <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18265059204873450429
10759866 29 17823142396479535988
11370993 70 18339629084085952425
11458722 379 18265903449256771902
11615756 56 18409168813839770035
12553582 1 18049450528264908341
12596599 1 17558274224256466007
14178342 30 18340486655879738345
14251705 54 18410300241448241155
14251745 187 18341046307329242634
14251764 3 16986277665244761242
15006816 218 18410855430427452619
15635459 17 18199753552975604783
17093844 170 18337102363357660249
20905425 154 18413393133260792951
21141583 151 17621888582257618854
21249577 43 18410857637908832371
22749437 52 18410007728347563993
23419403 2 17271704111080155458
23559900 14 18341889663340506200
2748010 2 18410865351522513351
3052486 1 18260272915205172006
3524813 1 18342457032239956987
9709674 26 18342453716635980621

>  <PUBCHEM_SHAPE_MULTIPOLES>
343.98
6.55
3.53
1.12
2.14
1.12
-0.02
-1.04
0.54
0.57
0.15
-0.74
-0.22
1.02

>  <PUBCHEM_SHAPE_SELFOVERLAP>
655.274

>  <PUBCHEM_SHAPE_VOLUME>
209.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
