7592
 OpenBabel05082101303D

 24 24  0  0  0  0  0  0  0  0999 V2000
    0.9489    1.8103   -0.3833 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   -1.5779    0.3487 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1524   -0.3948   -0.5268 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4766    0.0761   -0.9684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2188   -0.2595   -0.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1101    0.6090   -0.5818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0278   -1.3833   -0.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7212    0.9937    0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3029   -0.4014    0.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3789   -1.2499    0.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0721    1.1271    0.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9010    0.0052    0.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6958    0.6454    1.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0324    0.8628   -1.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3683   -0.7509   -1.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4552   -1.3444   -0.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6312   -2.3654   -0.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1461    1.9074    0.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0244   -2.1233    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4801    2.1038    0.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9529    0.1089    0.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1659    1.4909    0.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4167    0.2219    1.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8141    0.9786    1.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  9  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  8 11  2  0  0  0  0
  8 18  1  0  0  0  0
  9 13  1  0  0  0  0
 10 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7592

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.57
10 -0.15
11 -0.15
12 -0.15
13 0.06
16 0.37
17 0.15
18 0.15
19 0.15
2 -0.57
20 0.15
21 0.15
3 -0.55
4 0.12
5 0.12
6 0.57
7 -0.15
8 -0.15
9 0.45

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 anion
6 5 7 8 10 11 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
8

>  <PUBCHEM_CONFORMER_ID>
00001DA800000008

>  <PUBCHEM_MMFF94_ENERGY>
32.2092

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

>  <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18259989283653614940
10799339 124 18411139108405966114
11132069 177 18408038498563732579
12251169 10 18412544344453808644
124424 183 18259983756336582325
12932764 1 17560802160296849196
13675066 3 18260831483827500497
13705890 14 13190337959580711120
14144814 61 18409171016957162591
14415576 193 10231761088981560386
17804303 29 18271250409042056702
18186145 218 14189304750369868780
19422 9 18041288715627851822
200 152 18201145633923624863
20279233 1 17561369473868568911
20281475 54 18186523223921320894
20339313 130 16805331002143741956
20361792 2 17022899068755373620
20559304 39 18337399334840015268
20645477 70 14779542383717284050
21501925 9 18339357569090668461
22169311 14 18130784534386814242
22485316 2 18187362125502183660
2255824 54 17822864211431956492
22959321 60 17774711056817556728
23402539 116 18201431468429336325
23463225 33 18335425655380199494
23559900 14 18059588944722637996
2748010 2 17834975078677384461
42 15 18409449167771727946
57812782 119 18059858367704539445
90316 7 18261675878799025485

>  <PUBCHEM_SHAPE_MULTIPOLES>
250.81
7.7
1.5
0.9
1.82
0.02
-0.05
1.15
-2.14
-0.21
-0.04
0.62
-0.1
-0.13

>  <PUBCHEM_SHAPE_SELFOVERLAP>
513.089

>  <PUBCHEM_SHAPE_VOLUME>
144.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
