4753
 OpenBabel05082101303D

 23 23  0  0  0  0  0  0  0  0999 V2000
    1.8727    1.9215   -0.2206 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0426   -2.0516   -0.1437 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5765   -0.3112    0.3823 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4964    0.0963   -0.8220 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0904    1.2908    1.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2463    0.5205    0.4688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0051    1.0889   -0.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5360   -0.7465    0.9548 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2214    1.0388    0.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0759    0.3755   -1.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6068   -1.4601    0.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3767   -0.8991   -0.6027 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7277   -0.8638   -0.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0399    1.0415    2.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3017    2.3669    1.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7776    2.0800   -0.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9611   -1.1900    1.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6753    0.8120   -1.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8443   -2.4504    0.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2111   -1.4542   -1.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9897   -0.9615    0.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2638    1.0792   -0.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3627   -0.1710   -1.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 13  2  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
  3 21  1  0  0  0  0
  4 13  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  2  0  0  0  0
  8 17  1  0  0  0  0
 10 12  2  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
4753

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
9
10
1
5
7
4
8
3
12
6
11

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.57
10 -0.15
11 -0.15
12 -0.15
13 0.69
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.57
20 0.15
21 0.37
22 0.37
23 0.37
3 -0.49
4 -0.8
5 0.2
6 -0.14
7 -0.15
8 -0.15
9 0.57

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 donor
6 6 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>
5

>  <PUBCHEM_CONFORMER_ID>
000012910000000A

>  <PUBCHEM_MMFF94_ENERGY>
36.8972

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.422

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 13470142846784903323
11127187 94 18409169896292620791
11137873 295 18339929225132891139
12897270 3 18187080710623470609
12932764 1 17458619017173534113
13897977 13 9511159877004473515
15775835 57 10737298930272477926
16945 1 18188476987569968081
17834072 14 18338782447669377050
18186145 218 18115010953697180901
18522851 268 18188204437308360927
20201158 50 18410854369222578762
20361792 2 17275102855559658289
20645477 70 18131066082356857231
20653085 51 17676486134026683405
20671657 53 18413111641177929588
20871999 31 17894909655165497095
22802520 49 18259984903013774393
230 275 11241962685831463630
23557571 272 17242736630809927385
23559900 14 18339349770168472546
27216 239 8862357817829102543
2748010 2 18189046667705396289
369184 2 10087653610720257809
93112 12 18334572451684666021

>  <PUBCHEM_SHAPE_MULTIPOLES>
245.83
5.97
1.79
1.01
1.75
0.16
-0.03
2.24
1.98
0.69
-0.07
-0.38
-0.09
0.35

>  <PUBCHEM_SHAPE_SELFOVERLAP>
508.45

>  <PUBCHEM_SHAPE_VOLUME>
139.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
