6009
 OpenBabel05082101303D

 34 35  0  0  1  0  0  0  0  0999 V2000
   -0.6048    2.0570   -0.1487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3216   -1.3981   -0.1865 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2983   -0.1403   -0.2290 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1480    0.8035    0.2135 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6793   -1.1809    0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9932    0.1230    0.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6967    0.8395   -0.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6903    0.0502   -0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6318   -2.3209    0.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1285   -2.4270   -1.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6585    1.7101   -0.8182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0870    0.5007    1.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2825    1.2764   -0.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4815   -0.9862    0.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6523    1.4642   -0.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8512   -0.7982    0.6489 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4365    0.4271    0.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5909   -2.9712   -0.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6698   -1.9970    0.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3774   -2.9185    1.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0787   -3.4213   -0.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1977   -2.3809   -1.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3980   -2.3313   -2.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9382    1.8581   -1.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8824    2.6888   -0.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5763    1.3038   -1.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5087    1.4276    1.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5936   -0.0222    2.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9108   -0.1190    0.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7129    2.0982   -0.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0594   -1.9422    0.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1096    2.4160   -0.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4611   -1.6028    1.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5029    0.5734    0.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 10  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 15  1  0  0  0  0
 13 30  1  0  0  0  0
 14 16  2  0  0  0  0
 14 31  1  0  0  0  0
 15 17  2  0  0  0  0
 15 32  1  0  0  0  0
 16 17  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6009

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.57
10 0.37
11 0.37
12 0.37
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
2 -0.49
3 -0.16
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
4 -0.84
5 -0.04
6 0.11
7 0.62
8 0.12
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 4 cation
5 2 3 5 6 7 rings
6 8 13 14 15 16 17 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
0000177900000002

>  <PUBCHEM_MMFF94_ENERGY>
71.9316

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410851105385115312
10967382 1 18338796710986682884
11132069 177 18411697677497948688
11543360 7 14620500251088600256
12251169 10 18335423456351604096
12382932 28 18412266142168266090
12403814 3 18113900472738774533
13140716 1 18412265064120867041
13380535 76 18340764841143121447
13583140 156 17168139018846220313
13675066 3 17894634742339794761
14144814 61 18410289255095984338
14445660 50 18412268358503285720
15196674 1 18409447025010191632
15219456 202 18338521815942236703
15309172 13 18341614797758827098
15375462 189 18040710364380545976
15669948 3 18198901599126045366
15775835 57 18410858776238618320
16752209 62 18200015373844748479
16945 1 18267027163077891431
18186145 218 18201726132543782932
19050596 39 18334009523633238712
19422 9 18261392312320440986
204376 136 18342460318259047363
20510252 161 18130514144351507578
20871998 184 18271527605820150350
21267235 1 18335990869129850546
21501502 16 18337110180250568166
21524375 3 18341890779694113623
23184049 59 18335987484331468448
2334 1 18339643476463059615
23402539 116 18271513226322332429
23463225 33 18408041827305772838
23557571 272 18129955597145778918
23559900 14 18202005413535848062
2748010 2 18270417039152380335
335352 9 18265329521783589198
34934 24 18261100881646526440
5104073 3 18337949091022909248
633830 44 17632589209833894621
69090 78 18411411804448262215
7097593 13 18115855322735040922
7364860 26 18198908011538864782
84936 31 16700900362674561654
90525 40 18343020042544693950
9709674 26 18411702075734831662

>  <PUBCHEM_SHAPE_MULTIPOLES>
329.04
7.74
2.29
0.89
2.19
0.76
-0.04
-2.37
-1.73
-1.05
0.53
-0.4
0.08
-0.08

>  <PUBCHEM_SHAPE_SELFOVERLAP>
692.757

>  <PUBCHEM_SHAPE_VOLUME>
188

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
