5389617
  -OEChem-04192422163D

 39 40  0     0  0  0  0  0  0999 V2000
    0.8769    1.4575   -0.4134 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6570   -0.2786    0.0431 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8423    2.8625   -0.0422 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4996    1.0486   -1.7563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0785   -0.0123   -1.3168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6383   -0.4721    1.0905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5385    3.5150   -0.6329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1062    0.5426    0.7278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5283    0.9470    0.5288 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5249    0.8882   -0.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6315   -1.7184    0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0437    2.1834    0.6337 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0026   -0.1973   -0.8287 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3043    1.5391    0.8239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5092   -2.4794    1.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9695   -2.0578   -1.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4737    2.5729    0.4308 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3021   -0.6467   -0.5937 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6038    1.0897    1.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6995   -3.6150    1.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1601   -3.1935   -1.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1026   -0.0031    0.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0250   -3.9722   -0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2069    0.8481    1.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1892   -0.4923    0.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3976    2.9984    0.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3919   -0.7156   -1.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9314    2.3858    1.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0193   -2.2138    2.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0580   -1.4627   -2.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1929    1.7852    0.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8288    3.0774    1.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6898   -1.4990   -1.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2267    1.5893    1.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5923   -4.2200    2.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3672   -3.4703   -2.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1140   -0.3537    0.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6065   -4.8556   -0.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2852    3.0517   -1.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  2  0  0  0  0
  2  9  1  0  0  0  0
  2 11  1  0  0  0  0
  7 17  1  0  0  0  0
  7 39  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 26  1  0  0  0  0
 13 18  1  0  0  0  0
 13 27  1  0  0  0  0
 14 19  2  0  0  0  0
 14 28  1  0  0  0  0
 15 20  1  0  0  0  0
 15 29  1  0  0  0  0
 16 21  2  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 22  2  0  0  0  0
 18 33  1  0  0  0  0
 19 22  1  0  0  0  0
 19 34  1  0  0  0  0
 20 23  2  0  0  0  0
 20 35  1  0  0  0  0
 21 23  1  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5389617

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
15
19
11
9
18
22
16
20
14
5
21
3
17
2
6
10
12
7
4
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 1.2
10 -0.01
11 -0.01
12 -0.29
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.42
18 -0.15
19 -0.15
2 1.33
20 -0.15
21 -0.15
22 -0.15
23 -0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.65
30 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.4
4 -0.65
5 -0.65
6 -0.65
7 -0.68
8 0.24
9 -0.16

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 7 donor
6 10 13 14 18 19 22 rings
6 11 15 16 20 21 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00523D3100000001

> <PUBCHEM_MMFF94_ENERGY>
47.1825

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.634

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17774436230508495752
11370993 70 18342173332733787952
12500047 106 18413386527822741608
12553582 1 17403467762932393486
12592029 89 18265906752524271401
12788726 201 18045513163987785226
13140716 1 18050007997491920106
14081887 123 18055623160994881672
14251751 93 18341611495197975755
14251757 5 18192731126943749772
15042514 8 18193843862797429315
16752209 62 18411408518919691121
167882 2 17832419800711755309
20197701 30 18340199700761523877
20554085 129 17913743069030501473
20905425 154 17692546510962302775
21033648 29 18272923921400644584
21452121 199 17545028764084990296
23184049 29 17978231891589859050
23559900 14 18197774617088411056
23728640 28 18339642355566753642
3298306 158 18122627154251063044
5265222 85 18191605081451254428
532947 4 17979638935449681183
5385378 56 18050294665649146401
58807428 26 18267596718717446529
59755656 215 18264492798115102901
7097593 13 17329726820919027979
9709674 26 18200597011759459022
9862522 239 18262512590046709757

> <PUBCHEM_SHAPE_MULTIPOLES>
451.68
7.53
4.6
1.26
8.47
2.5
0.15
-3.83
-1.09
-4.04
-0.16
-0.13
0.35
0.67

> <PUBCHEM_SHAPE_SELFOVERLAP>
934.135

> <PUBCHEM_SHAPE_VOLUME>
255.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$