70443413
  -OEChem-04262412513D

 34 36  0     0  0  0  0  0  0999 V2000
    0.2852   -3.8691    0.0652 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6540    2.6464    1.0176 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1667    1.5804   -0.9234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3624    2.1710   -0.0533 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1735   -0.2008   -0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5501    0.1051   -0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7243    0.8684   -0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9457    1.4474   -0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2441   -1.5418    0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1630    0.6938   -0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4834   -0.9443    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6966   -2.5714    0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0572   -2.2734    0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9634    2.4258   -0.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8518    0.6345    1.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8588    0.5854   -1.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3402    1.8719   -0.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2366    0.4665    1.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2434    0.4174   -1.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9323    0.3579   -0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3007   -4.8711    0.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2974   -1.8117    0.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5542   -0.7584    0.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8399   -3.0242    0.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2149    3.4822   -0.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3241    0.7176    2.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3367    0.6299   -2.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7730    0.4202    2.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7854    0.3329   -2.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0104    0.2271    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7957   -5.8425    0.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9109   -4.8099    0.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9076   -4.8456   -0.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5936    2.9279    1.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 21  1  0  0  0  0
  2 17  1  0  0  0  0
  2 34  1  0  0  0  0
  3 17  2  0  0  0  0
  4  7  2  0  0  0  0
  4 14  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  8 14  2  0  0  0  0
  8 17  1  0  0  0  0
  9 12  2  0  0  0  0
  9 22  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 13  2  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 18  1  0  0  0  0
 15 26  1  0  0  0  0
 16 19  2  0  0  0  0
 16 27  1  0  0  0  0
 18 20  2  0  0  0  0
 18 28  1  0  0  0  0
 19 20  1  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70443413

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.36
11 -0.15
12 0.08
13 -0.15
14 0.16
15 -0.15
16 -0.15
17 0.63
18 -0.15
19 -0.15
2 -0.65
20 -0.15
21 0.28
22 0.15
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
34 0.5
4 -0.62
7 0.31
8 0.09
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0432E19500000001

> <PUBCHEM_MMFF94_ENERGY>
84.3345

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.682

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17689997839020793927
10693767 8 18130785616603022910
10967382 1 18410293596975559190
1100329 8 18411132537681451306
11582403 64 17028199840420594349
121448 382 18055055812604591309
12236239 1 17775570858005343269
12553582 1 17907865002896738863
12730499 353 18408046217221239769
13052359 8 18121493824277547690
13140716 1 18411135853000422234
13533116 47 18342458094135888337
13583140 156 16445006816811565076
138480 1 18122343475998476834
13911987 19 18262238944663907901
14790565 3 18338532892864139108
14863182 85 18261970620839419333
15309172 13 18337955691934416369
15842332 3 17845087377554803411
16945 1 18266458706960630702
17138139 8 17483926618439874703
1813 80 17698450918415983767
18915476 22 18263068956089320021
19591789 44 18337963388716303274
19784866 34 18341045306723474033
20101258 96 17403467273374966522
204376 136 18337110193088419501
20645477 70 18262227833951946141
20739085 24 18262813877528520608
21285901 2 17676757683550264677
21452121 199 17758388578833124090
21796203 349 17834427551556709707
221490 88 18191309264945674111
22182313 1 18193297362273183314
2255824 54 18341332180263150743
23114952 82 17970620797098198645
2334 1 18337953518701979078
23559900 14 18120642540126336579
23598291 2 17988081084949921237
257057 1 17688866436991137750
2748010 2 18264223541718884658
3091708 16 9260526188520546826
33824 294 18408886239445922569
350125 39 17832714847568869537
3886686 26 17621280926680892864
458136 41 18337684052237186453
474 4 18413105065477413521
58779409 8 18192721265667319606
58807428 26 18339346557358855570
59682541 52 18121470516302657053
633830 44 18131359638866159293
6669772 16 18341059570964090030
7097593 13 17838346181222592129
7364860 26 18339080389102326778
77492 1 17775564213548225717
81228 2 17399230244986647456
8272917 22 18339364072214675021

> <PUBCHEM_SHAPE_MULTIPOLES>
409.58
7.38
4.3
0.96
7.05
5.64
0
-3.32
-0.14
-5.89
0.28
0.79
-0.25
0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
912.396

> <PUBCHEM_SHAPE_VOLUME>
217.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$