9926832
  -OEChem-04192410013D

 46 48  0     1  0  0  0  0  0999 V2000
   -0.0829   -3.0446    0.8867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0958    1.6135    0.8610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6640    2.3212   -0.7838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2731    0.3401    0.3429 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3888   -1.0385    0.6388 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0147   -0.0099   -0.3217 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2880   -1.9211    0.0271 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6275   -1.7796    1.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2977   -0.5641   -1.7255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6585   -2.4367   -1.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6382   -0.6523    1.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1118   -1.3196   -2.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9781   -1.1594   -0.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9859    1.4958    0.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0066   -0.5410   -0.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2321    0.1949   -0.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8962    2.7820    0.6499 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2241   -0.0313    0.8166 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4328    1.1365   -1.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4193    0.6858    0.7615 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6281    1.8538   -1.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6212    1.6284   -0.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4811    0.4461    1.7811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9718   -0.4961    1.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3863    0.8850   -0.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4396   -2.3100    2.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9993   -2.5054    0.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5760    0.2565   -2.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1662   -1.2358   -1.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4539   -3.1892   -1.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1926   -2.9667   -1.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6718   -0.9816    1.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5469   -0.1815    2.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3931   -1.7489   -3.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2869   -0.6238   -2.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1112   -2.7124    1.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3112    3.6834    0.8553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7400    2.7453    1.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2834    2.7955   -0.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0686   -0.7646    1.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6680    1.3231   -1.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7852    2.5880   -1.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5471    2.1952   -0.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4761    0.6570    1.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3163    1.0871    2.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4841   -0.5992    2.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 36  1  0  0  0  0
  2 14  1  0  0  0  0
  2 17  1  0  0  0  0
  3 14  2  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 14  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 24  1  0  0  0  0
  6  9  1  0  0  0  0
  6 25  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 12  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 15  3  0  0  0  0
 15 16  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 20  2  0  0  0  0
 18 40  1  0  0  0  0
 19 21  1  0  0  0  0
 19 41  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  2  0  0  0  0
 21 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9926832

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
14
8
11
12
5
15
13
7
6
16
10
2
3
9
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.68
11 0.3
13 -0.2
14 0.78
15 -0.07
16 0.07
17 0.28
18 -0.15
19 -0.15
2 -0.43
20 -0.14
21 -0.15
22 -0.15
23 0.14
3 -0.57
36 0.4
4 -0.66
40 0.15
41 0.15
42 0.15
43 0.15
6 0.3
7 0.48

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 3 acceptor
5 4 5 6 8 11 rings
6 16 18 19 20 21 22 rings
6 5 6 7 9 10 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
009778B000000001

> <PUBCHEM_MMFF94_ENERGY>
49.0579

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.598

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 17561081457962653882
105312 117 17632297882259898269
11046707 91 8358266938346249734
11370993 144 17530963566640243618
11552529 35 17243586583474278890
12107183 9 18114734933534639106
12403259 118 18335986453528599112
12596602 18 16805608121886834705
12633257 1 16950289515474538668
12760667 363 9007053570057376045
12788726 201 18125422349080615751
12895836 83 17489298664664839173
12895837 130 18059569252055518408
12969540 114 17417817235730290387
14142880 1 18334571373990883247
14251764 30 12757152363958745536
14341114 328 17603876614730988856
14950920 106 16732985353308258232
15163728 17 17773892912860978029
15238133 3 18409732881075460680
15463212 79 17632568379511833750
17980427 23 18041288737915007231
193927 3 11674881095416688082
19784866 240 8502362356951210883
20645477 56 17774166832774170830
21033648 29 18272364308900036512
21756936 100 18410854408272858290
21864079 5 18265338485475430884
23559900 14 18191322480423576198
268830 7 17968368074520639356
270888 7 18341613689763279553
2838139 119 18130499743611344769
4921388 177 16199876197014833662
5104073 3 17750227166619510808
53917941 68 17632286908671632894
57724786 102 18186524336998319892
59682541 52 15984831363628650988
633830 44 18410293575469691710
7226269 152 18201434796892146216
7970288 3 11314316039660260464
9981440 41 18334018276660985763

> <PUBCHEM_SHAPE_MULTIPOLES>
450.74
13.8
2.81
1.66
11.06
0.11
-0.44
13.1
4.77
-3.49
-0.12
0.18
-0.45
-0.89

> <PUBCHEM_SHAPE_SELFOVERLAP>
955.691

> <PUBCHEM_SHAPE_VOLUME>
251.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$