25033552
  -OEChem-04262422583D

 36 39  0     0  0  0  0  0  0999 V2000
   -1.5268    2.1892   -0.0088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5470   -0.3140   -0.0189 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3826    4.8075   -0.0250 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1467   -2.1365   -2.4489 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.9394   -0.8697   -2.4631 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1628   -1.6661   -1.8867 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.1014   -0.1406    0.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3793   -0.2127    0.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6803    1.0878    0.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9429   -1.3284    0.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1170    0.9578    0.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1459    2.2919    0.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0792   -1.4280    0.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1359    1.2763    0.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4445   -2.0499   -0.5449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5120    0.9301   -0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4071    3.5098   -0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2372   -1.7316    1.8412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4735   -1.4615    0.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1901   -0.2821    0.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7064    2.4838    0.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8755    3.6947    0.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2405   -3.1743   -0.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0331   -2.8560    2.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5346   -3.5773    0.9771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5581   -2.3722    0.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7941    0.4252    0.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0617    1.8582   -0.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1989    4.3991   -0.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8544   -1.1824    2.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9921   -2.4142    0.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7816    2.6074    0.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6389   -3.7471   -1.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2621   -3.1700    3.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1542   -4.4527    1.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8766    0.5933   -0.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 20  1  0  0  0  0
  2 36  1  0  0  0  0
  3 22  2  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 18  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 19  2  0  0  0  0
 13 26  1  0  0  0  0
 14 21  2  0  0  0  0
 14 27  1  0  0  0  0
 15 23  2  0  0  0  0
 16 20  2  0  0  0  0
 16 28  1  0  0  0  0
 17 22  1  0  0  0  0
 17 29  1  0  0  0  0
 18 24  1  0  0  0  0
 18 30  1  0  0  0  0
 19 20  1  0  0  0  0
 19 31  1  0  0  0  0
 21 22  1  0  0  0  0
 21 32  1  0  0  0  0
 23 25  1  0  0  0  0
 23 33  1  0  0  0  0
 24 25  2  0  0  0  0
 24 34  1  0  0  0  0
 25 35  1  0  0  0  0
M  CHG  2   4  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
25033552

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
4
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.16
10 0.03
11 0.08
12 0.08
13 -0.15
14 -0.15
15 0.13
16 -0.15
17 -0.14
18 -0.15
19 -0.15
2 -0.53
20 0.08
21 -0.14
22 0.54
23 -0.15
24 -0.15
25 -0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.45
4 -0.52
5 -0.52
6 0.91
7 -0.06
8 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 4 anion
1 5 acceptor
6 1 7 8 9 11 12 rings
6 10 15 18 23 24 25 rings
6 8 11 13 16 19 20 rings
6 9 12 14 17 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
3

> <PUBCHEM_CONFORMER_ID>
017DFB5000000002

> <PUBCHEM_MMFF94_ENERGY>
90.0667

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.885

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18192988215033343867
107951 10 17829338234828307260
1100329 8 18263916816940658234
11578080 2 17024854971334891614
12363563 72 18194397797735652971
12553582 1 18051140194216502827
12788726 201 17543937618789704030
13140716 1 18193554703997664673
133893 2 18339658779822185673
138480 1 18337104571039247073
14022347 108 17763768498054513195
14787075 74 18115314376030906410
14790565 3 17975980079045142753
15042514 8 16822778344531777880
15324884 4 16980651211117264282
15906896 17 17259341596856370830
15927050 60 17904481058704576474
16945 1 18335686282781081017
19591789 44 17976538634766134577
20567600 347 18119251911362715095
20600515 1 17908690744555233081
20602899 9 15908300110111534812
20905425 154 18267584607310578476
21133665 82 18268158737666122436
21421861 104 18410017624232049337
21524375 3 18053382390182809353
22149856 69 15313799082380738440
23184049 29 18120368757309433097
23366157 5 18260551121495525137
23419403 2 17316162949199827750
23557571 272 17336461939635080278
23558518 356 17330542658541439440
23559900 14 18409440371984602579
23598288 3 17252607680746855963
2748010 2 18122330294912916969
298252 57 17698447963467278056
3091708 16 9791617775346972473
394222 165 18341049743445439787
6138700 20 18410298021588511060
6669772 16 18196378241599901812
7364860 26 18410572903030689395
81228 2 17480585940936238049
9841814 1 18337677412782392611

> <PUBCHEM_SHAPE_MULTIPOLES>
480.16
5.77
5.39
1.49
7.33
7.23
0.79
-5
-0.62
-4.08
-0.51
-1.45
-1.34
-0.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
1084.59

> <PUBCHEM_SHAPE_VOLUME>
250

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$