45923492
  -OEChem-05062423223D

 30 31  0     0  0  0  0  0  0999 V2000
    0.0149   -2.3229   -0.7862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2807   -2.8261   -0.3784 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.3171   -2.7423    1.5924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8431    3.6383   -0.1393 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.5645    2.6048    0.7482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5135   -2.2746    0.4459 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.4371    2.5859    0.1980 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4122    0.0314   -1.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0510    0.0596   -0.9080 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5549    0.0734   -0.6161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5907   -1.1241   -0.5433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5606    1.2888   -0.6618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8438   -1.0785    0.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8139    1.3343   -0.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4554    0.1506    0.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9265    1.2813   -0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2520   -1.0955   -0.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9955    1.3205    0.8696 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3209   -1.0565    0.5845 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6926    0.1515    1.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4899    0.9059   -2.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5035   -0.8011   -2.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0470    2.2005   -0.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4334    0.1634    0.7909 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3989    2.2025   -0.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9881   -2.0441   -0.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2860    2.2613    1.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8658   -1.9660    0.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5255    0.1821    1.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8961   -2.2235   -1.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 30  1  0  0  0  0
  2  6  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  7  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 23  1  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
 15 24  1  0  0  0  0
 16 18  1  0  0  0  0
 16 25  1  0  0  0  0
 17 19  2  0  0  0  0
 17 26  1  0  0  0  0
 18 20  2  0  0  0  0
 18 27  1  0  0  0  0
 19 20  1  0  0  0  0
 19 28  1  0  0  0  0
 20 29  1  0  0  0  0
M  CHG  4   2  -1   4  -1   6   1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
45923492

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
5
6
7
8
3
12
2
13
11
9
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.53
10 -0.14
11 0.08
12 -0.15
13 0.13
14 0.13
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.52
20 -0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.52
30 0.45
4 -0.52
5 -0.52
6 0.91
7 0.91
8 0.29
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 donor
1 2 acceptor
1 2 anion
1 3 acceptor
1 4 acceptor
1 4 anion
1 5 acceptor
6 10 16 17 18 19 20 rings
6 9 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
4

> <PUBCHEM_CONFORMER_ID>
02BCBCA400000001

> <PUBCHEM_MMFF94_ENERGY>
65.4799

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.835

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18193276514939440890
11357001 24 18335706061194890011
11370993 70 18195802973100045960
12077114 3 18272363153543231764
122479 349 18130220454809781108
12251169 10 18334859368590824884
12500047 106 18265333906876554940
12507560 40 18201997733997146654
12553582 1 18050024473060840239
12596599 1 17385438852034172538
12633257 1 18190729844193541186
12788726 201 18117013258301446331
12824470 246 17313939873911036714
12892183 10 18339349868989753890
13004483 165 18268699688010472143
13140716 1 18266189498901030569
13583140 156 17988913479850717314
14178000 22 18192142699149785621
14178342 30 18334013869961118718
14223421 5 18341332279532298982
14289901 80 18335985358897527232
14420673 8 18122059811433087850
15295992 7 17846487107080390448
15806764 133 17703248268785306188
15842332 3 17749972036486708780
16110190 28 17973707092711649114
16945 1 18265917816323011573
17804303 29 18265904549327549630
20361792 2 15936125266455695398
20510252 161 18271810163249620426
20871999 31 8718828682282635099
21065199 12 18342450457367570354
21524375 3 18124597479346715053
21650355 55 18337389469199759923
21731228 192 18193563255166358545
22182937 141 18272935972841110145
23184049 29 18336271248636491924
23402539 116 18341322345568401309
23419403 2 17557686239281476801
23503958 8 18260261962975257722
23557571 272 18272103707100257332
23558518 356 18335422369904336662
23559900 14 18199199403932204942
2748010 2 18200894888762735974
3086196 2 18336541711290564782
3187 122 18122882472930332064
4340502 62 18196943167375714849
5104073 3 18338784664373558264
5283173 99 18190438585233883789
58807428 26 18045508508433049577
6049 1 17774182144469315886
7097593 13 18188202088420179194
7364860 26 17185039367395537245
7615 1 17822303425983725644
81228 2 18263945326896353135
84936 182 17405428806234531593
90316 7 18339652259971821235
9709674 26 18271525304070945262

> <PUBCHEM_SHAPE_MULTIPOLES>
372.28
7.72
3.34
1.14
6.61
0.72
0
0.23
3.03
-4.69
0.59
0.34
-0.26
0.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
805.553

> <PUBCHEM_SHAPE_VOLUME>
203.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$