6923516
 OpenBabel05082101313D

 27 28  0  0  1  0  0  0  0  0999 V2000
    3.4616   -1.3591   -0.5748 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.5666   -0.5715   -1.5829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2003    1.8137   -0.3679 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3453    0.4975    1.3730 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.3837    1.4850    0.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0728    1.3389    0.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1011    0.1658    0.6095 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8272    0.1376    0.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1587    0.4631   -0.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9447    2.3516   -0.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5041   -1.1997    0.4681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1874   -0.4854   -0.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4025   -0.6728   -0.6412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5226   -2.1593    0.4941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8429   -1.8054    0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5361    2.2157    1.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8348    1.9251   -0.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5745   -0.3736    1.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7858    3.4062   -0.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0373    2.3323   -0.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9918    1.0659    0.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8494   -0.3547    1.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1371    1.0244    2.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4681   -1.6217    0.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2155   -0.2111   -0.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2810   -3.1945    0.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6180   -2.5672    0.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 20  1  0  0  0  0
  4  7  1  0  0  0  0
  4 21  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  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7 13  1  0  0  0  0
  7 18  1  1  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 14  1  0  0  0  0
 11 24  1  0  0  0  0
 12 15  1  0  0  0  0
 12 25  1  0  0  0  0
 14 15  2  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  CHG  2   1  -1   4   1
M  END
>  <PUBCHEM_COMPOUND_CID>
6923516

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
16
15
14
5
8
12
3
11
6
13
2
10
9
7

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.9
10 -0.3
11 -0.15
12 -0.15
13 0.91
14 -0.15
15 -0.15
19 0.15
2 -0.9
20 0.27
21 0.45
22 0.45
23 0.45
24 0.15
25 0.15
26 0.15
27 0.15
3 0.03
4 -0.85
5 0.18
6 -0.18
7 0.4
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
1 4 cation
1 4 donor
3 1 2 13 anion
5 3 6 8 9 10 rings
6 8 9 11 12 14 15 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
0069A4FC00000010

>  <PUBCHEM_MMFF94_ENERGY>
41.3991

>  <PUBCHEM_FEATURE_SELFOVERLAP>
45.815

>  <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18411979170013140377
11582403 64 16542349669579687200
12382932 28 18268427017431459673
12524768 44 18194684997602666539
12716758 59 18337954463399267649
14115302 16 17386283306696856795
15219456 202 18130782352548722080
15848700 24 18339921631931333887
16945 1 18334856095720068305
17990270 104 18122630714768323875
19049666 15 18200592471704694680
20201158 50 18342455979978230954
20510252 161 18341889662965960193
20645476 183 17023193699301418203
20645477 70 17183341158934131563
20871998 184 18270953660750178172
20871998 22 18266746959638308219
21501502 16 18340216274750396172
22721475 48 18342469156890272927
22802520 49 18271249309140214014
232386 152 18041267859604324834
2334 1 18047473610605616251
23402539 116 18267563849469795527
23419403 2 14613985812334733239
23552423 10 17753614838731613077
23559900 14 18196371425813973806
2748010 2 18264202685584269241
576247 118 17465424014696639699
7364860 26 17834963344558043889
77492 1 17095523968017614528
81228 2 18335706043978338073
8809292 202 18268997492431320862

>  <PUBCHEM_SHAPE_MULTIPOLES>
286.99
5.01
2.31
0.95
1.78
0.44
-0.07
-1.82
0.2
-1.04
-0.06
0.7
-0.13
0.74

>  <PUBCHEM_SHAPE_SELFOVERLAP>
622.372

>  <PUBCHEM_SHAPE_VOLUME>
156.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
