5869600
 OpenBabel05082101313D

 46 46  0  0  0  0  0  0  0  0999 V2000
   -2.4487    0.6915    0.2659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3984    0.0720   -0.7967 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0487    2.6604   -0.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5920    1.3490    0.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0558    3.3631    0.5991 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4484    0.6154   -0.7923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2952    2.6574    0.7725 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2760   -0.5360   -0.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0583    2.4936   -0.5459 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5044   -1.5919    0.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4852    1.9928   -0.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2287   -2.3018   -0.5499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8780   -2.0049    0.8081 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0591   -3.1279   -0.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4019   -2.2541   -0.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3078   -1.4784    0.6839 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1660   -2.4303    0.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4517   -0.1698   -0.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8941    3.3393   -0.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5956    2.4881   -1.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7661    0.7007    0.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1875    1.5670    1.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5152    3.4944    1.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8727    4.3719    0.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1433    1.3236   -1.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8028    0.2410   -1.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1533    1.6813    1.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9011    3.2547    1.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0519   -0.1163    0.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8071   -1.0261   -1.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0914    3.4523   -1.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5277    1.7759   -1.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1203   -1.1447    1.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2136   -2.3705    0.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0419    2.6658    0.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9880    1.9583   -1.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0198   -1.3635   -1.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9363   -2.8649   -1.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2659   -1.2877    1.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9083   -2.9255    1.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3870   -3.3973   -1.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1604   -4.0699    0.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6442   -2.6255   -1.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7363   -1.3371    1.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9208   -2.2254    0.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9499   -2.0860    1.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 18  1  0  0  0  0
  2 18  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 15  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 16  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 17  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 17  2  0  0  0  0
 15 43  1  0  0  0  0
 16 18  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 46  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5869600

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
10 0.14
11 0.28
14 0.14
15 -0.29
16 0.06
17 -0.29
18 0.66
2 -0.57
43 0.15
46 0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 2 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <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>
0059902000000001

>  <PUBCHEM_MMFF94_ENERGY>
9.4533

>  <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

>  <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18337678516256632404
10759866 29 18041289803024880094
12038231 1 16537078408687088648
12539773 59 17559953212908832537
12553582 1 18339090297697757160
12596599 1 17702962450810604278
13122387 1 17690561879684067374
13402501 40 18409730681213071186
14251705 54 18337955588865451984
14251740 79 17759850109439140492
14251757 5 18193583240313923206
14617045 38 18048330125758202389
14765038 42 18056224529273159856
14931854 50 18409168775158269228
14940714 1 9201967290109609546
15006816 218 18267021850387871569
17093844 170 18411692210400538320
19930381 70 17401485347599171283
20621476 13 18339073903659557333
20621476 7 18339091487403438411
21141583 151 18342747312395320956
22113638 7 18412254051998936238
3014063 31 18411135831393385357
3524813 1 18187356619174918534
539174 4 17838653237014033763
6433294 58 18338801242304267908

>  <PUBCHEM_SHAPE_MULTIPOLES>
358.69
7.19
4.81
0.88
0.36
1.14
-0.02
-1.27
0.59
-0.85
-0.26
0.09
0.03
0.24

>  <PUBCHEM_SHAPE_SELFOVERLAP>
680.874

>  <PUBCHEM_SHAPE_VOLUME>
218.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
