4481697
  -OEChem-05211308113D

 34 35  0     0  0  0  0  0  0999 V2000
   -1.8197   -2.7142    0.0268 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3139    1.5015   -0.5409 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7751   -0.0983    2.2486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2052    0.6769    0.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1997   -0.8058   -0.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0688    1.4271   -0.6684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5492    1.2988   -0.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0821    0.8243    1.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8707   -1.4979   -0.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7014    0.8118   -0.4614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6403   -0.6586   -0.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5553   -1.2426   -0.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8572   -0.5587   -0.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4093   -0.0182    1.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5151   -0.4688   -1.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6450    0.6255    0.9767 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7507    0.1751   -1.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3156    0.7221   -0.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4470   -0.9136   -1.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9589   -1.3516    0.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0277    2.4642   -0.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2450    1.4544   -1.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3920    0.7922    0.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5980    2.3601   -0.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6945    1.2241   -1.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1480    0.4048    1.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1138    1.8791    1.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9062    0.3132    2.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6359   -2.3128    0.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0870   -0.8906   -2.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0909    1.0542    1.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2729    0.2505   -2.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2776    1.2235   -0.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9440   -0.5929    2.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 10  2  0  0  0  0
  3 14  1  0  0  0  0
  3 34  1  0  0  0  0
  4  5  1  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
  5  9  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 10  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 30  1  0  0  0  0
 16 18  1  0  0  0  0
 16 31  1  0  0  0  0
 17 18  2  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4481697

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.57
10 0.49
11 0.03
12 -0.18
13 0.03
14 0.08
15 -0.15
16 -0.15
17 -0.15
18 -0.15
2 -0.57
29 0.15
3 -0.53
30 0.15
31 0.15
32 0.15
33 0.15
34 0.45
5 0.06
6 0.06
9 0.49

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 11 anion
1 2 acceptor
1 3 donor
3 4 7 8 hydrophobe
6 13 14 15 16 17 18 rings
6 4 5 6 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
14

> <PUBCHEM_CONFORMER_ID>
004462A100000004

> <PUBCHEM_MMFF94_ENERGY>
54.8599

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.52

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17561080306426212785
10498660 4 18411978048805493685
11132069 177 18408886239129573972
12236239 1 17603303765452619070
12403814 3 17312817174097500309
12491281 212 17203614740025577035
12500047 106 18344144799768559663
12670545 47 18131062766399595769
13134695 92 15913332394796575984
13140716 1 18263086685366333201
13221675 6 18113623390885671852
13538477 17 17967531293956885598
13583140 156 16660362601856413733
13764800 53 18341897398117261259
14289901 80 14562819858252676733
15219456 202 17846780732540478766
15309172 13 18337116674594502179
15375358 24 18273493481165607484
15375462 189 17676202485347998304
15669948 3 18261668259342081767
15775835 57 18187080641735045944
16945 1 18407476656859514919
1813 80 16734940131075803970
18186145 218 17917151606599934736
19050596 39 17095241414883059504
19862831 5 13902187084364725596
200 152 15213296460725809955
20510252 161 18343585114443886057
23402539 116 18409443709416693838
23493267 7 17532672151727402931
23557571 272 18129662040088610294
23559900 14 18342462521957130854
25 1 17489594415732968758
34934 24 17894911823638918677
350125 39 17975978661298798374
4028521 119 18059572451990328409
495365 180 17346303861293646310
6049 1 17702950377752571594
633830 44 17703510970127630293
7364860 26 18195523693173753790
77492 1 17458620155477017494
81228 2 18268424818799107095

> <PUBCHEM_SHAPE_MULTIPOLES>
352.82
7.95
1.69
1.37
0.73
0.78
-0.52
-2.6
0.46
-1.4
0.09
0.83
-0.22
0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
755.557

> <PUBCHEM_SHAPE_VOLUME>
193.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$