3439114
  -OEChem-04262413403D

 29 31  0     1  0  0  0  0  0999 V2000
    2.1418   -3.2976    0.7440 I   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7136   -0.8590   -0.8709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6443   -2.2525    0.5819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2417   -1.2119   -0.0184 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4895    0.8751   -0.3744 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1740    1.6326   -0.6785 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3881   -0.6178   -0.6742 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8444    1.2463    1.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0753    0.8096   -0.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2990    2.8020    0.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2055    2.5871    1.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9856   -0.5582   -0.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6192   -1.3441   -0.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3402    1.4141   -0.5323 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1639   -1.2656    0.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5006    0.6886   -0.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4119   -0.6486    0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2772    1.3062   -1.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1791    1.9653   -1.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2809   -0.7775   -1.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4332    0.5508    1.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9290    1.3058    1.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2913    3.7043    0.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2361   -2.2106    0.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4318    3.2840    2.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4278    2.4610   -0.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4712    1.1697   -0.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3294   -1.1923    0.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5329   -1.3229   -0.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 13  1  0  0  0  0
  2 29  1  0  0  0  0
  3 13  2  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 18  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 19  1  0  0  0  0
  7 13  1  0  0  0  0
  7 20  1  0  0  0  0
  8 11  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 12  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  2  0  0  0  0
 10 23  1  0  0  0  0
 11 25  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 26  1  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3439114

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
4
5
3
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.08
10 -0.29
11 -0.29
12 0.1
13 0.66
14 -0.15
15 0.08
16 -0.15
17 -0.15
2 -0.65
23 0.15
24 0.4
25 0.15
26 0.15
27 0.15
28 0.15
29 0.5
3 -0.57
4 -0.87
6 0.28
7 0.43
8 0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
3 2 3 13 anion
5 5 6 8 10 11 rings
6 4 5 6 7 9 12 rings
6 9 12 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
00347A0A00000001

> <PUBCHEM_MMFF94_ENERGY>
49.3563

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.954

> <PUBCHEM_SHAPE_FINGERPRINT>
108231 29 18123193673396082410
10967382 1 18337107968443007854
1100329 8 17833834154995896208
12251169 10 18051131389496479930
13140716 1 18411421726155395872
13172582 1 17546445579380512954
14178342 30 18266166241795372408
14617773 55 18271521996703299953
14787075 74 17838047466316006220
15001771 113 18409448068070137564
15099037 8 18265886961040969746
15309172 13 17185874991626280962
15375462 189 18338806731330033411
15442244 35 18050284769838494834
15490181 8 17768814156487245829
15906896 17 17843678868415392501
16945 1 18265617567960029148
19591789 44 16319508821694386132
200 152 18412254060404254590
20510252 161 18342177808327321240
21069387 34 15647317612292196576
21501502 16 18267304223155418686
21524375 3 17337582354752725817
21731228 192 17623017789442059065
22112679 90 18058189352114382049
22445834 79 18192438476346070616
23184049 29 18266455395799548774
2334 1 18410858793117755182
23388829 49 18411423933451944764
23402539 116 18200023083785408854
23419403 2 15595726318676436220
23559900 14 18337938001385799066
23566358 27 18191608366779657374
2748010 2 18339917212061833252
3312278 4 18408886273552615703
34934 24 18270952565623292687
394222 165 17242725631599577640
427121 178 16339245695668814641
43471831 8 18335417968048362834
568465 68 17829339325222395547
589210 1 18194685869449677838
6992083 37 17760927342665109386
7097593 13 18048879585467247602
7364860 26 17766838707907105293
74978 22 18050002191065439806
81228 2 18341057302582735233

> <PUBCHEM_SHAPE_MULTIPOLES>
345.07
5.12
3.48
0.98
1.84
1.03
-0.18
1.95
-0.22
-0.22
-0.61
-0.36
-0.12
-1.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
735.417

> <PUBCHEM_SHAPE_VOLUME>
195.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$