5311344
  -OEChem-05052412463D

 30 31  0     1  0  0  0  0  0999 V2000
    2.7378    2.6070   -0.5588 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9423    0.7803    0.1034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3006   -3.0861    0.5342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0144   -2.9438   -1.3277 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5279   -2.3138    1.4110 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2304   -0.5734   -0.2622 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5102    0.6505   -0.7230 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5854    0.7560    0.3186 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5442   -1.5775    0.6162 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9001    0.9090   -0.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8778    1.3606   -0.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2570   -2.5879   -0.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9415    0.2617   -1.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1961    1.8032    0.6929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2671    0.5066   -0.6534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5218    2.0480    1.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5572    1.3996    0.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9244   -1.0310   -0.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7758    0.9869   -1.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3263    0.8957    1.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1420   -1.0783    1.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0462   -2.9534    2.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0370   -1.6635    2.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7291   -0.4313   -1.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4140    2.3406    1.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6019    3.0030   -0.8013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0734    0.0030   -1.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7485    2.7472    1.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5895    1.5914    0.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8160   -3.7426    0.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 26  1  0  0  0  0
  2 11  2  0  0  0  0
  3 12  1  0  0  0  0
  3 30  1  0  0  0  0
  4 12  2  0  0  0  0
  5  9  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  1  0  0  0  0
  8 20  1  0  0  0  0
  9 12  1  0  0  0  0
  9 21  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 24  1  0  0  0  0
 14 16  2  0  0  0  0
 14 25  1  0  0  0  0
 15 17  2  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5311344

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.65
10 -0.03
11 0.72
12 0.66
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.1
19 0.1
2 -0.57
20 0.1
22 0.36
23 0.36
24 0.15
25 0.15
26 0.5
27 0.15
28 0.15
29 0.15
3 -0.65
30 0.5
4 -0.57
5 -0.99
6 -0.19
7 -0.07
8 -0.1
9 0.43

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
00510B7000000001

> <PUBCHEM_MMFF94_ENERGY>
36.8093

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.784

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 17904208370471512214
12202030 40 16663776456696081113
12553582 1 17257377336756220515
12696612 119 17836640825750339687
12759256 9 17976243656422801063
12788726 201 17759807335627346696
14178342 30 17693642732882377003
14787075 74 18198623440043467581
14817 1 15602019575521245959
15309172 13 18334014990541557061
15490181 8 18413110537107538462
16945 1 18114454570242294308
201361 129 18127138472008848881
204376 136 18260552255261571548
20510252 161 17904763628370485168
20559304 39 17911801267408643649
20645477 70 18192705649466956989
21061003 4 17613713717689456283
21160774 45 18264771150370650663
21524375 3 18410293627151470380
22445834 79 17909271282758284337
2255824 54 18266466403494604428
23419403 2 16242454600037834782
23557571 272 17764603396974731268
23558518 356 17972881638297842328
23598291 2 17769658598840255605
2748010 2 18336846241683466367
305870 269 18337674092261268240
352729 6 18340492273838723444
4340502 62 18408895027492628009
7364860 26 18055075350252734077
81228 2 17758115182710625752
8272917 22 18195530290480689349

> <PUBCHEM_SHAPE_MULTIPOLES>
321.39
4.96
3.45
1.08
1.08
2.63
0.04
-3.67
0.32
-1.42
0.16
0.18
0.28
-0.8

> <PUBCHEM_SHAPE_SELFOVERLAP>
680.019

> <PUBCHEM_SHAPE_VOLUME>
179.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$