7166
 OpenBabel05082101303D

 22 22  0  0  0  0  0  0  0  0999 V2000
    0.8892   -1.7568   -0.7342 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6895    0.3482    1.5695 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6424    0.5293   -0.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8090   -0.2129   -0.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5691   -0.5668   -0.5455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3033    1.0391   -0.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6368   -1.1255    0.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8179    0.4010    0.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6252    1.3786   -0.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9588   -0.7859    0.6969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4529    0.4661    0.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1781    0.2854   -0.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2282    1.5190   -0.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0066    0.5617   -1.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7047    1.7625   -1.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2692   -2.1042    0.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0132    2.3498   -0.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6035   -1.4959    1.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4828    0.7297    0.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3673    1.1648   -0.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9470    0.2319    0.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2213   -0.6227   -0.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  8  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 15  1  0  0  0  0
  7 10  2  0  0  0  0
  7 16  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  2  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7166

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
28
18
12
23
13
29
4
9
26
35
21
3
6
16
10
31
8
33
19
32
24
2
36
14
7
17
27
5
30
15
22
11
20
34
25

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.57
10 -0.15
11 -0.15
12 0.06
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.57
3 0.12
4 0.09
5 0.42
6 -0.15
7 -0.15
8 0.45
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 3 anion
6 4 6 7 9 10 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
5

>  <PUBCHEM_CONFORMER_ID>
00001BFE00000012

>  <PUBCHEM_MMFF94_ENERGY>
29.8288

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18335708264608038717
12251169 10 18040155136319600884
12932764 1 17989483026457173934
13380535 76 18409449172182934727
14144814 61 17749387065993230688
14325111 11 18410294713783133324
15219456 202 18340493257228141207
15775835 57 17846778516099892758
16945 1 18336559282428949813
17846911 113 18410571769444471465
18186145 218 16845573136552890224
19422 9 17603585227597181738
20645464 45 18342183249866034991
21028194 46 18272934933659113862
21061003 4 18131075969303371097
22445834 79 17095234813407328808
22485316 2 11818989699418676336
23402539 116 18334288808319339007
2748010 2 18118696426426269607
369184 2 16950280724056337413
6333449 129 18412544319090108879
7364860 26 18127978494476345678
75552 356 17968098654873232019
81228 2 17482810656707708542
90316 7 17603577500413693549

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
6.44
1.33
0.97
3.36
0.13
-0.21
-1.11
-1.28
-0.73
0.2
0.46
0.06
0.35

>  <PUBCHEM_SHAPE_SELFOVERLAP>
482.65

>  <PUBCHEM_SHAPE_VOLUME>
135.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
