51170425
  -OEChem-04252404533D

 34 36  0     0  0  0  0  0  0999 V2000
    1.9766    0.0219    1.6064 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0427   -1.7562   -1.4984 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7413    2.4096   -0.0396 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0471   -3.9892    0.0649 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7267   -3.0251   -1.5091 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8312    0.2494   -0.6933 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2162   -1.7203    0.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9185   -0.5113    0.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0251   -3.0083    0.8321 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3743    1.4034    0.6543 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6604    1.3518   -0.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1640   -1.8484    0.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1051   -0.7334    0.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2546    2.4569    0.9491 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8356    2.3927   -1.4843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0138   -0.7385   -0.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0876    0.3330    1.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4096    3.4743    0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7104    3.4447   -1.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9381   -3.3140   -0.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9047    0.3229   -0.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9783    1.3946    1.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8869    1.3895    0.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6226   -2.8957    1.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3749   -3.8794    0.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6226   -2.8232    0.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8038    2.4866    1.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2942    2.3795   -2.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3985    0.3518    2.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0861    4.2990    0.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8437    4.2448   -1.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6118    0.3194   -1.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9666    2.2239    1.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6402   -4.2006   -0.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2 16  1  0  0  0  0
  3 23  1  0  0  0  0
  4 20  1  0  0  0  0
  4 34  1  0  0  0  0
  5 20  2  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  2  0  0  0  0
  9 20  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  2  0  0  0  0
 12 13  1  0  0  0  0
 12 26  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 27  1  0  0  0  0
 15 19  1  0  0  0  0
 15 28  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  2  0  0  0  0
 17 29  1  0  0  0  0
 18 19  2  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 21 23  2  0  0  0  0
 21 32  1  0  0  0  0
 22 23  1  0  0  0  0
 22 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51170425

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.08
10 0.04
11 0.23
12 -0.18
13 0.03
14 -0.15
15 -0.15
16 0.19
17 -0.15
18 -0.15
19 -0.15
2 -0.19
20 0.66
21 -0.15
22 -0.15
23 0.19
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.19
30 0.15
31 0.15
32 0.15
33 0.15
34 0.5
4 -0.65
5 -0.57
6 -0.57
7 -0.09
8 0.33
9 0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 4 acceptor
1 5 acceptor
1 6 acceptor
3 4 5 20 anion
5 1 6 8 10 11 rings
6 10 11 14 15 18 19 rings
6 13 16 17 21 22 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>
030CCC7900000001

> <PUBCHEM_MMFF94_ENERGY>
55.4699

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.652

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17397606068780934297
104564 63 17111010344297386107
11370993 144 13047871012149395916
11477941 20 16394110672797051388
11582403 64 15910195599686108272
11640471 11 18262511619347151721
11725454 13 16627977715426809520
121448 382 17913207851654178600
12173636 292 18050005785546852204
12293681 160 17829081760993915966
12539773 59 16092659725555097023
12788726 201 17181365332211798538
13004483 165 17689710857721780842
13134695 92 18048036276811971999
133893 2 18411140212233926547
13590594 115 17833557799351612577
13681431 1 18198075676746505190
13965767 371 18113327618090180381
14955137 171 17694533367476897107
15163728 17 18263939897636126740
17980427 23 18124280931355673370
1813 80 17909275680346333742
18981168 100 18188794815113078763
20510252 161 17906743848664390891
20600515 1 17627798504696753406
20671657 1 18339367353353151305
21285901 2 17122264971115934063
21304303 282 17695033971536914780
21524375 3 18045212997344953416
22749437 52 18190458461789167161
22907989 373 17542793456708280071
23557571 272 16903846415401828416
23558518 356 18261950851258586491
23559900 14 18129932391031264499
23598288 3 17396134007833072114
26353 1 17767990644043230182
340366 18 18055628426662054079
350125 39 18263944282724025858
4017518 198 18130503146275145150
474 4 18334005112490965489
532947 4 18412834590555799006
6443956 14 18266740178069453666
7364860 26 18341612568692042522
81228 2 17257955701342298066
84936 182 18343016709507615089
9981440 41 18266733773835405155

> <PUBCHEM_SHAPE_MULTIPOLES>
445.91
7.1
4.93
1.41
4.05
3.88
-0.06
-7.19
-0.62
-4.1
-0.99
-0.22
-0.09
-0.59

> <PUBCHEM_SHAPE_SELFOVERLAP>
965.843

> <PUBCHEM_SHAPE_VOLUME>
246.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$