52940039
  -OEChem-04232411303D

 31 31  0     0  0  0  0  0  0999 V2000
   -4.1158   -0.1080   -0.1681 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9935    0.9826    0.6689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3979   -1.4331    0.3530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2291    0.1907   -1.5841 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8635   -1.0285   -0.8985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1200   -0.1170    0.3693 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7001    0.3854   -0.0220 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8476   -1.2187    0.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3478    1.0272   -0.4226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2324   -0.7600    0.7681 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7319    1.4867    0.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4396   -0.5552   -0.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5216    0.4005    0.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0190    0.8241    0.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0753   -0.0769   -0.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5232   -2.0416    0.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9155   -1.6146   -0.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3277    1.8823   -0.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3898    0.7747   -1.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1859   -0.5040    1.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9179   -1.6095    0.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0571    2.3096   -0.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6641    1.8822    1.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6627   -1.5432    0.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4723   -0.6790   -1.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3797    1.4189    0.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5540    0.4257    1.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2508    1.8272    0.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1138    0.8426    1.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1101    0.1798    0.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9176    1.9158    0.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1 13  1  0  0  0  0
  2 31  1  0  0  0  0
  5 15  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52940039

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 1.38
10 0.27
11 0.27
12 0.27
13 0.11
14 0.33
15 0.45
2 -0.68
3 -0.65
30 0.06
31 0.5
4 -0.65
5 -0.57
6 -0.81
7 -0.81
8 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 cation
1 7 cation
4 1 2 3 4 anion
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0327CD0700000001

> <PUBCHEM_MMFF94_ENERGY>
18.8974

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.652

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 18333736805910390769
10680689 15 17458345251953003577
10912923 1 13623524662545428637
11401426 45 18409443709073893088
11471102 20 18408319999779790880
12236239 1 17989207049349805929
13675066 3 18271523195025568944
13690532 89 18341897398312283928
14251718 22 17822013141934131662
14911166 2 18333453149269479046
14993402 34 18411415115989490066
15788980 27 17275385412952205229
17834072 33 17846778537764782532
17834072 8 18408882932009887965
17834076 25 16081088173253179954
18186145 218 18334289885986657153
200 152 18060700597996021609
20645477 70 18272093782022017670
21267235 1 18337117851600462995
23402539 116 16988560195512856369
23402655 69 18261101942534934781
23557571 272 17531247214743656359
23559900 14 18129941299584844016
23590187 198 16630531717238453326
265663 24 17132113550231589116
3545911 37 18408041802116289241
4047638 21 11963392942967567820
42788 4 18343584048817028472
4990 188 18413112753685255102

> <PUBCHEM_SHAPE_MULTIPOLES>
279.1
11.36
1.29
0.89
2.31
0.01
-0.18
0.5
-1.19
-0.14
0.07
0.35
0
0.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
533.951

> <PUBCHEM_SHAPE_VOLUME>
171.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$