2293360
  -OEChem-05112403013D

 35 36  0     0  0  0  0  0  0999 V2000
    0.5460   -1.0186    0.3796 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1200   -0.0679    0.3620 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1903    3.3820   -0.3531 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8403   -0.5968    0.3483 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6187    1.6154    0.0062 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2588    1.2130   -0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4849   -0.2335    0.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1131   -2.0094    0.5940 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9417    0.2794    0.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3659    2.1866   -0.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    1.6597   -0.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2334   -2.7176   -0.7143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1577    0.8037   -0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6289    0.4382   -0.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4129    1.2643   -0.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5631   -0.7955    0.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8151    0.9105   -0.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7143   -1.5779    0.6870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9662    0.1281   -0.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4609   -3.7475   -1.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9158   -1.1162    0.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0535   -2.1169    1.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3216   -2.4418    1.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4073    2.2519   -0.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1977    2.7135   -0.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0083   -2.3854   -1.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1352   -0.2614    0.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5836    2.3292   -0.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6630   -1.1867    1.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8699    1.8770   -1.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6776   -2.5434    1.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9020    0.4874   -0.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6032   -4.2274   -2.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6782   -4.1268   -0.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8125   -1.7246    0.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  9  2  0  0  0  0
  3 10  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
 11 13  1  0  0  0  0
 11 25  1  0  0  0  0
 12 20  2  0  0  0  0
 12 26  1  0  0  0  0
 13 15  2  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 28  1  0  0  0  0
 16 18  1  0  0  0  0
 16 29  1  0  0  0  0
 17 19  2  0  0  0  0
 17 30  1  0  0  0  0
 18 21  2  0  0  0  0
 18 31  1  0  0  0  0
 19 21  1  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2293360

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.57
10 0.62
11 -0.15
12 -0.29
13 -0.15
14 0.03
15 -0.18
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.3
21 -0.15
24 0.37
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
4 -0.42
5 -0.49
6 0.03
7 0.62
8 0.44
9 0.69

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 20 hydrophobe
1 3 acceptor
1 5 donor
6 14 16 17 18 19 21 rings
6 4 5 6 7 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
0022FE7000000001

> <PUBCHEM_MMFF94_ENERGY>
63.282

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10835480 77 18335410297263691813
108634 29 17968388938638651995
114674 6 18334297535002340370
11719270 70 18411412934710404906
11963148 33 18408597063831474210
12107183 9 17839191710239167217
12293681 25 18042994028467761354
12596602 18 16630521886317093795
13167823 11 18410571821173801157
13402501 40 18334013886766630131
13533116 47 18273495668016098107
13836976 161 18335142033431719260
13955234 65 18342174517881381857
14863182 85 18411143524349816830
14866123 147 17404868051330586969
15196674 1 18334574689890017897
15250474 111 18200302364271598023
15352361 1 18409729517662172811
15927050 60 17764306537578036348
15961568 22 16516528957123961533
17492 89 18269557152408502151
17844677 252 18411424973445953545
1979834 28 18272362071185236210
200 152 18342736338922983705
20645477 70 18408319986625753199
20693207 138 18113618946180044399
21033650 10 16662623047133291460
21065198 57 18408039615888498605
21197605 99 18193280925634315091
21267235 1 18409454686614695264
21279426 13 18263640655202378997
21307412 95 17263850182782855134
221490 88 18335708230000380643
2215653 11 18336819811224730455
22224240 67 18058999679873664176
23424784 1240 18335434495046173195
23557571 272 17458337538150029821
23559900 14 18408597063793641585
239999 70 18187362151240339264
3004659 81 18186518791340731713
314194 84 18272928349938531287
33824 294 18409445903781056448
3421961 26 18341048515132537974
4073 2 17967536817812310441
4214541 1 18334292063968132013
5104073 3 18270677550340634369
5283173 99 18040986307772429213
59755656 215 18260547839792039510
9709674 26 18334581252489523339

> <PUBCHEM_SHAPE_MULTIPOLES>
404.6
12.69
3.31
0.8
14.81
1.34
-0.05
3.7
0.06
-4.45
-0.93
0.02
0.34
1.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
860.679

> <PUBCHEM_SHAPE_VOLUME>
222.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$