6719
 OpenBabel05082101303D

 42 45  0  0  0  0  0  0  0  0999 V2000
   -1.2784   -1.1080    2.2198 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9650   -0.0646    2.7050 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6917   -2.7500   -0.9853 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7843   -1.5523    1.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0758   -0.2373   -0.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5895   -0.9769    1.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8697   -0.5971    1.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2285   -1.9490   -0.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8168   -0.4114    0.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4427   -1.1997   -0.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5674   -0.4205   -0.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6440    1.2213   -0.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9398    0.3920    0.4754 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1753   -1.2190   -1.7397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0346   -0.3887   -1.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4658    2.1770    0.4790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4042   -0.6121    0.7891 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5565    1.5450   -0.6821 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6923    0.3874   -0.7022 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3137   -0.4105   -1.7993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4004   -0.5562   -1.8160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0699    3.5139    0.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7700   -0.7799    0.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9525    2.8820   -0.7203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2682   -0.7520   -0.7415 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1393    3.8665   -0.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8365   -2.4536    1.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6343   -0.7209   -0.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2341    1.0061    1.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8871   -1.8331   -2.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3681   -0.2345   -2.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4012    1.9390    0.9721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1537   -0.5146    1.8321 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1429    0.8223   -1.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5825    1.0069   -0.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9168   -0.3963   -2.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7887   -0.5321   -2.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7012    4.2805    0.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4517   -0.9015    1.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8811    3.1593   -1.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3326   -0.8750   -0.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4451    4.9080   -0.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  7  2  0  0  0  0
  3  8  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 27  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 28  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 16  2  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 29  1  0  0  0  0
 14 20  1  0  0  0  0
 14 30  1  0  0  0  0
 15 21  1  0  0  0  0
 15 31  1  0  0  0  0
 16 22  1  0  0  0  0
 16 32  1  0  0  0  0
 17 23  2  0  0  0  0
 17 33  1  0  0  0  0
 18 24  2  0  0  0  0
 18 34  1  0  0  0  0
 19 20  2  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 25  2  0  0  0  0
 21 37  1  0  0  0  0
 22 26  2  0  0  0  0
 22 38  1  0  0  0  0
 23 25  1  0  0  0  0
 23 39  1  0  0  0  0
 24 26  1  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
 26 42  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6719

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
40
1 -0.57
10 0.09
11 -0.14
12 -0.14
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 -0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 0.18
40 0.15
41 0.15
42 0.15
5 0.35
6 0.45
7 0.42
8 0.42
9 0.09

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
26

>  <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>
00001A3F0000001D

>  <PUBCHEM_MMFF94_ENERGY>
92.4114

>  <PUBCHEM_FEATURE_SELFOVERLAP>
40.679

>  <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18337671897553949260
11112241 14 17482548990204946584
11578080 2 17416106309595850432
11640471 11 16877667833728507506
12156800 1 13845550029643882132
12166972 35 17313100843892098126
12553582 1 18411134736572233879
12788726 201 18262513676826566009
128993 33 17470740905437301956
13009979 54 17680691641353800386
13149001 5 18116434936855303467
13224815 77 18336826390212651418
13583140 156 14635454717760485052
13911987 19 18261407692429659934
14787075 74 17822578325212810675
14955137 171 18269285706333226611
15664445 248 18413105061098316532
1601671 61 18410571756538327685
17349148 13 17967817102819406942
17357779 13 18412269436519036328
17492 54 18115600360644053028
1813 80 18272364283040411925
18393751 57 18057021714374350800
20344682 6 18341335504784141638
20715895 44 16229109806205206855
21033648 29 17560791109836737283
23419403 2 17536064338388639665
23557571 272 18121758574335096739
23558518 356 17828204294288992954
238 59 17831560339221991589
3298306 158 17612324338983176596
6287921 2 17845363508848756937
6786 2 16548649746436404089
70251023 43 18122345666606566291
7495541 125 17676767682107418107
81228 2 18049709733999992593

>  <PUBCHEM_SHAPE_MULTIPOLES>
517.46
8.31
3.14
1.85
3.72
3.99
-0.41
-3.32
3.34
-0.08
0.16
-0.43
-0.71
0.01

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1163.053

>  <PUBCHEM_SHAPE_VOLUME>
271.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
