6285057
 OpenBabel05082101313D

 34 34  0  0  1  0  0  0  0  0999 V2000
   -3.7703    0.8043   -0.6011 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5022    1.2971   -0.0441 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2465    0.7614   -1.2914 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9504    0.6307    1.2853 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2074   -0.7780   -1.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4696   -1.4588   -0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3654   -0.8124    1.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6928    1.2653   -1.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9838    1.1189   -0.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0630    1.4227    1.9822 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8381   -2.9119   -0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6579    0.0449    0.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1254   -0.0702   -0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7979   -1.3141    0.4923 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6640    2.3808    0.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7444    1.1470   -2.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1199    0.6537    2.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9433   -1.1184   -2.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2300   -1.1095   -1.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5626   -1.3540    2.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7412    2.3483   -1.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3463    0.7804   -0.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1091    1.0536   -2.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4946    1.9103   -0.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9965    1.4280    1.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7575    2.4627    2.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2843    0.9948    2.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9887   -3.3499    0.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7665   -3.0410   -0.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0451   -3.4793   -0.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2087   -0.7834    0.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5652   -1.6312   -0.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2562   -1.1003    1.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0835   -2.1349    0.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 15  1  1  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 16  1  6  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 17  1  1  0  0  0
  5  6  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 12  2  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6285057

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
27
16
20
24
4
8
18
3
23
29
31
15
13
6
25
9
12
32
33
7
28
34
14
11
5
35
19
30
1
10
17
22
21
26

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.57
11 0.14
12 -0.14
13 0.49
14 0.06
2 0.14
20 0.15
24 0.15
31 0.15
4 0.14
5 0.14
6 -0.28
7 -0.29
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
6 2 3 4 5 6 7 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <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>
5

>  <PUBCHEM_CONFORMER_ID>
005FE70100000010

>  <PUBCHEM_MMFF94_ENERGY>
25.7868

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10922049 32 17773025578470002272
11067466 332 18411985796810171723
12326174 3 17561358495911165176
12423570 1 14877290401908723792
12616999 72 18115034112049967183
12716301 132 17908143535867733690
12725867 57 18263917761421895804
12932764 1 17989207066666844701
14128692 85 18120104879051344758
14817 1 16088354686998662804
16945 1 18191048753857173254
20645477 70 18187365424638778599
20671657 53 17972051240335592006
21452121 199 18261386689992057306
21452121 71 17972897864547585150
21524375 3 17026294506638639020
23419403 2 17834079019613314430
298252 57 17680165245967345980
3060560 45 18116720809741304101
3248919 1 18113889477664545365
58554843 112 18342454859118451683
68419 9 17266700199048440304
7364860 26 18334860489329161476
81228 2 16407603295307980472

>  <PUBCHEM_SHAPE_MULTIPOLES>
282.24
5.06
2.18
1.55
7.14
1.6
0.3
0.36
-0.28
-1.45
0.08
-1.31
-0.56
0.38

>  <PUBCHEM_SHAPE_SELFOVERLAP>
559.911

>  <PUBCHEM_SHAPE_VOLUME>
167.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
