1911771
  -OEChem-04232412233D

 38 40  0     0  0  0  0  0  0999 V2000
    0.2283    0.4026    0.3310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6630   -2.1734   -0.2983 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3532   -4.3132   -0.0281 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0597    1.7890    0.0771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7702   -0.7956    0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6427   -3.1735   -0.0312 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5703    0.4130   -0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3679   -0.6523    0.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3913   -1.9297    0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4518   -2.0380   -0.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329    1.5869   -0.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8625    0.3800    0.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1022    2.7284   -0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2635   -3.2525   -0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8026    2.7503   -0.5185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6323    1.5432    0.4976 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7315   -1.8859   -0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9255    3.9722   -0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4844   -0.6539    0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8261   -0.6247   -0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6452    0.5996   -0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9838    0.6360   -0.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2940    2.0161   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0897    2.6754    0.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0637    1.6457   -0.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2970   -0.4839    0.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3851    3.6639   -0.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6361    1.5197    0.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1331   -4.0629   -0.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3137   -2.8031   -0.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7701    4.5287    0.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6611    4.6179   -0.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9915    3.7401   -0.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0840    0.3373   -0.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3803   -1.5617   -0.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6779   -0.1897   -0.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2727    2.4732   -0.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8102    3.7173    0.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 10  2  0  0  0  0
  3 14  2  0  0  0  0
  4 21  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  6 29  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 14  1  0  0  0  0
  9 17  2  0  0  0  0
 11 15  1  0  0  0  0
 11 25  1  0  0  0  0
 12 16  2  0  0  0  0
 12 26  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 13 18  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 19  1  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 20  2  0  0  0  0
 19 34  1  0  0  0  0
 20 21  1  0  0  0  0
 20 35  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 36  1  0  0  0  0
 23 24  2  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1911771

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
4
5
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.57
10 0.69
11 -0.15
12 -0.15
13 -0.14
14 0.62
15 -0.15
16 -0.15
17 -0.15
18 0.14
19 -0.15
2 -0.57
20 -0.11
21 0.09
22 -0.15
23 -0.15
24 -0.01
25 0.15
26 0.15
27 0.15
28 0.15
29 0.37
3 -0.57
30 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
4 -0.28
5 -0.24
6 -0.49
7 0.12
8 0.62
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
001D2BDB00000001

> <PUBCHEM_MMFF94_ENERGY>
90.5548

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.598

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18410856516791330807
10411042 1 17618223244351486191
10493431 412 18409732841819225357
10871710 139 18340199795483270535
10937287 8 18339079293827592002
11135609 187 18263910082780610981
12107183 9 18263068935047305714
12173636 292 18410009957277614878
12390115 104 18342189863867718520
12422481 6 17241048695445843572
12769317 202 18270673148141852912
12788726 201 18265882739056781339
13140716 1 18262518070124539578
138480 1 17329709821184755886
13911852 28 8934700198538118545
13965767 371 17896318021901711246
14223995 32 18341881979945006368
14251764 75 18270126690836773585
14508225 48 17694771226908106471
1454969 45 18411697708522731023
14790565 3 18339928091193505577
15230672 131 18408888400701228454
15320467 1 18266458694435425324
16087824 20 18340204198785240991
17834072 32 18410292476084235340
20715895 44 18267581308717978440
21033648 29 18413382151335781816
21236236 1 18341049717475285679
21756936 100 18342166804763202446
23227448 37 18412263947466527212
23559900 14 18051692135731381682
245318 6 17968679184297433228
283562 15 18337103575166607451
2838139 119 18413102862454758692
350125 39 18340488967088445577
508706 21 18127116692482768816
5104073 3 18114466651863778138
5283173 99 18341615958053988336
6327066 14 18335978675649340125
633830 44 18198900323056502670
636775 72 18197212771358731992
6700243 42 17334538219836583838
7064713 232 18333454248591645140
7288768 16 18041000626591682571
77188 2 17329711436130220518
7808743 9 18410289224851956400
9981440 41 18335144180604163691

> <PUBCHEM_SHAPE_MULTIPOLES>
460.47
12.89
4.98
0.65
14.21
1.69
0
-15.49
-0.42
-3.3
0.26
-0.15
-0.09
0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
1010.366

> <PUBCHEM_SHAPE_VOLUME>
247.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$