24891369
  -OEChem-09042101583D

 33 33  0     1  0  0  0  0  0999 V2000
    2.6912   -2.3871    1.2180 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8919    2.9537    0.4091 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7874   -2.2155    0.3746 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9976   -1.1770   -1.6179 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5361    2.1672   -1.2332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8738    0.7149    0.7875 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8470   -0.1320    0.2770 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2466   -0.3762    0.0233 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1179    0.7207    0.6416 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6717   -1.7389    0.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8371   -0.5568   -0.5719 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1277    1.9947   -0.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9871   -0.1843   -0.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5118   -0.1718   -0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6072   -0.5035   -0.7660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2242    0.8354    0.5629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0563   -0.9016   -0.8958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5302    1.1375    0.9481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3623   -0.5995   -0.5105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5993    0.4201    0.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3843   -0.4180   -1.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1595    0.3835    0.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7740    0.9622    1.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6017    0.3268    1.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5544    0.3560    0.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5166   -1.0572   -1.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4258    1.4341    0.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8903   -1.7004   -1.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7096    1.9358    1.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1866   -1.1659   -0.9356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9872   -3.2641    1.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9042    3.7824   -0.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4858    0.1216    0.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 31  1  0  0  0  0
  2 12  1  0  0  0  0
  2 32  1  0  0  0  0
  3 10  2  0  0  0  0
  4 11  2  0  0  0  0
  5 12  2  0  0  0  0
  6 20  1  0  0  0  0
  6 33  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 24  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
  9 12  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  2  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 27  1  0  0  0  0
 17 19  2  0  0  0  0
 17 28  1  0  0  0  0
 18 20  2  0  0  0  0
 18 29  1  0  0  0  0
 19 20  1  0  0  0  0
 19 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24891369

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
28
23
17
41
32
31
44
27
10
35
36
7
15
18
3
24
42
33
21
38
30
39
12
45
8
6
4
25
16
29
40
37
11
43
9
19
22
20
26
34
2
5
13
14

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.65
10 0.66
11 0.62
12 0.66
13 0.03
14 -0.14
15 -0.18
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.65
20 0.08
24 0.37
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.5
32 0.5
33 0.45
4 -0.57
5 -0.57
6 -0.53
7 -0.73
8 0.36
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 donor
3 1 3 10 anion
3 2 5 12 anion
6 13 16 17 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_CONFORMER_ID>
017BCFE900000001

> <PUBCHEM_MMFF94_ENERGY>
41.4372

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.866

> <PUBCHEM_SHAPE_FINGERPRINT>
10554248 39 18059005078515940285
10595046 47 18342172306352596715
10670039 82 16773252720407704056
10912923 1 18272646861939957055
12107183 9 17764026870164768835
12236239 1 18413387636203540951
12403259 415 17749383737652007103
12596602 18 18408325497564887611
12616971 3 18272080587354788343
13167372 99 18342460284073843825
13167823 11 18411976949452303227
13533116 47 18114182995181213907
13673619 4 17605275078275237134
13675066 3 17240482494539483335
13785724 45 17767128605526713150
13955234 65 18260822683956820466
14251732 16 18338800130329523627
14251764 75 17827933041599133212
14252887 29 17095238099199851570
14341114 176 18408043996369836793
14528608 73 17988362671274248925
14739800 52 17917136317086450792
14849402 71 18335980952709909616
15142526 21 18121211245673954192
15183329 4 8430325640802205747
15475509 35 16443611404065403890
15880784 105 18333453144953744515
17844677 252 18261674770834158581
18222031 100 15502380014993396063
20281389 69 18410857625773296089
21033648 29 17168131335044057933
21065198 48 18342172293515382191
212847 35 17989485221137885536
23081809 10 18059851779794393799
23559900 14 17023480697796131534
245318 6 17828493792186446588
268830 7 18411973655164336527
3004659 81 18059860532605543850
34797466 226 15051447275639194025
38570 142 18265347269021265524
474 4 18188490306284918212
5104073 3 18334011726603757123
542803 24 18272088297132106407
633830 44 18272650142852100542
8272917 22 18409449189684485734

> <PUBCHEM_SHAPE_MULTIPOLES>
371.39
15.1
2.26
1.08
11.45
0.62
0.13
4.15
-2.9
-4.77
-0.24
-0.01
-0.13
-1.76

> <PUBCHEM_SHAPE_SELFOVERLAP>
768.588

> <PUBCHEM_SHAPE_VOLUME>
210.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$