25227053
  -OEChem-12272223443D

 37 37  0     1  0  0  0  0  0999 V2000
   -2.9870    2.7647   -0.5445 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6188   -1.3652    1.4848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6843   -2.6906   -0.0292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4155   -1.5448   -1.5369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7303    0.2008    0.4435 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4520    0.4719    2.0396 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9788   -0.5361    0.5866 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0658    0.4971    0.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4041    1.4798   -0.6382 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9523    1.5034   -0.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6321    0.6960    0.8564 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4691   -0.2577    0.9659 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4212    0.5020   -0.4563 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9755   -1.6158   -0.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3094   -0.7585   -0.3562 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2354    1.7370   -0.8686 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0554   -1.0842   -1.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0316   -0.9800    1.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9866    0.0746   -0.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3338    1.0117    1.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4774    1.1225   -1.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2609    1.6583   -1.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7829    2.2884    0.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2791    1.7286    0.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6990    0.3227   -1.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6938   -1.6285   -0.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0602   -0.6503    0.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0667    1.9130   -0.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6428    1.6305   -1.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014    2.6302   -0.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9303    2.6734   -0.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9226    0.7102    2.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2552    1.0993    2.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8210   -0.3357   -1.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5620   -2.0503   -1.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3675   -1.1468   -2.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6952   -3.4089   -0.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 31  1  0  0  0  0
  2 12  2  0  0  0  0
  3 14  1  0  0  0  0
  3 37  1  0  0  0  0
  4 14  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  6 11  1  0  0  0  0
  6 32  1  0  0  0  0
  6 33  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 24  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 25  1  0  0  0  0
 15 17  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25227053

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.68
10 0.3
11 0.33
12 0.57
14 0.66
2 -0.57
3 -0.65
31 0.4
32 0.36
33 0.36
37 0.5
4 -0.57
5 -0.66
6 -0.99
7 0.36
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 1 donor
1 16 hydrophobe
1 17 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 6 cation
1 6 donor
3 3 4 14 anion
5 5 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
0180EF2D00000001

> <PUBCHEM_MMFF94_ENERGY>
35.3168

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.877

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 17968933081446962746
10922523 26 18343867718854414798
11715629 250 18259704514674612044
12173636 292 17676779737516044010
12186901 62 18335431114578953845
12202030 40 17203037594825603006
12716758 59 18343858901080782329
12932764 1 18411979169738827488
13538477 17 18114451314862604547
14115302 16 18059022700397411812
15775835 57 17532099310464630332
16945 1 18335690655321376569
17134986 127 18117552938169745149
18186145 218 18338529551405248616
18522851 268 18342469161681054396
19868273 293 18409444756660784877
20645476 183 18189333476947157267
20645477 56 18341890800926565097
20645477 70 16774076259122417148
20671657 1 17970619688954152032
21069387 34 15984530110226957876
21524375 3 17972585603287377497
22802520 49 18201437008103633114
23402539 116 18260543476859939612
23557571 272 18271512182898467776
23559900 14 18201719493405291834
23598291 2 17460306659847288073
2748010 2 18060126682774939178
5161694 15 17988362568316151900
5262128 65 18189627201255077124
57210444 14 18055641611831591165
58051976 100 18341344335189215286
6049 1 17988641951438054776
633830 44 16805620148485898420
74978 22 18411132507199617512
7615 1 17532070804740157240
7832392 63 18260269616412027468
8030462 33 17603297180819452488
81228 2 18268976756635080129
88987 49 18337935844790120136
93112 12 18410862040387461116

> <PUBCHEM_SHAPE_MULTIPOLES>
316.41
6.35
2.34
1.44
3.42
0.02
-0.3
-0.2
2.16
-1.89
0.71
1.03
0.23
0.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
634.027

> <PUBCHEM_SHAPE_VOLUME>
187.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$