24793989
  -OEChem-04242422153D

 41 43  0     0  0  0  0  0  0999 V2000
    0.4606   -2.1936    0.3142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3405    2.3392    0.7580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4488   -2.0963   -0.6137 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8469    4.3118    0.8965 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7505   -0.9702   -0.1789 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1935   -0.8887    0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2025   -0.5436    0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -0.1875   -0.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4084   -1.1207   -0.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8130   -2.3345    0.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1601   -1.4990   -0.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5991    0.7461    0.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9531    1.0806    0.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5141   -1.1644   -0.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5449   -3.4941    0.4741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9107    0.1253    0.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9245   -3.3536    0.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4501    1.1961   -0.5209 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4563   -2.1071    0.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6304    3.7946   -1.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5315    2.3642   -0.7888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3097    3.2663    1.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8150   -1.6863   -0.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8874    4.4155   -0.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8736   -2.5085   -0.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8382    1.4531    0.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0783   -4.4394    0.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9467    0.4465    0.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5781   -4.2066    0.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5325   -1.9900   -0.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6325    3.9291   -2.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7466    4.3076   -0.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9490    5.4748   -0.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7882    3.9062   -0.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7649    2.9550    1.9929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6436    3.4552    0.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7973    4.2173    1.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1266   -1.4067    0.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0160   -0.8952   -1.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4191   -2.5516   -0.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6609    4.7219    1.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2 13  1  0  0  0  0
  2 22  1  0  0  0  0
  3 14  1  0  0  0  0
  3 23  1  0  0  0  0
  4 24  1  0  0  0  0
  4 41  1  0  0  0  0
  5  9  1  0  0  0  0
  5 19  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  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
  8 18  1  0  0  0  0
  9 10  2  0  0  0  0
 10 15  1  0  0  0  0
 11 14  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  2  0  0  0  0
 12 26  1  0  0  0  0
 13 16  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  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 29  1  0  0  0  0
 18 21  3  0  0  0  0
 19 30  1  0  0  0  0
 20 21  1  0  0  0  0
 20 24  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 24 33  1  0  0  0  0
 24 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24793989

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
3
6
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.28
10 0.14
11 -0.15
12 -0.15
13 0.08
14 0.08
15 -0.15
16 -0.15
17 -0.15
18 -0.02
19 0.16
2 -0.36
20 0.2
21 -0.2
22 0.28
23 0.28
24 0.28
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.36
30 0.15
4 -0.68
41 0.4
5 -0.57
6 0.09
7 0.05
8 0.02
9 0.26

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
017A538500000001

> <PUBCHEM_MMFF94_ENERGY>
65.183

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.797

> <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 18048589619292499077
10411042 1 18264485101259830558
1100329 8 18339648815677647073
11014199 57 18410858716024608525
12107183 9 17330553142509656499
13004483 165 17685494252156272376
13009979 54 18129670694436941635
13140716 1 18048322429256169890
13540713 5 18272941544368195617
13583140 156 17751374889371092449
138480 1 18408604747268588036
13911987 19 17614007712992051813
13955234 65 18336266863501457995
13965767 371 16686284374117662665
14114211 68 17828225485958565405
14400156 413 18191574450172137677
14790565 3 16966625230981460795
14955137 171 18048908228123895355
15442244 35 18266462014096069603
17492 89 18410292523577276187
17980427 23 17987511516352040301
18681886 176 18412539903901418370
19319366 153 17979915239697361191
20600515 1 17913493437141548660
21033648 29 17625528000474542281
21267235 1 18339649932005458695
22113638 7 18050855412089256457
2255824 54 18337393841582228814
23366157 5 18260830440256039912
23558518 356 18411422787323210091
23559900 14 18409719669423729307
25147074 1 18201730561324835345
3091708 16 9646941823851654892
350125 39 18411422795786660705
352729 6 17470459889863648244
4409770 3 17395849869607379172
474 4 18191865832450982532
5104073 3 18268988687437830171
67856867 119 18339357573702055909
6992083 37 18051705347350899633
70251023 43 18408322186029220123
7471813 234 18271231794653809071
84936 182 18269562804596156272
9981440 41 17903918099496842424

> <PUBCHEM_SHAPE_MULTIPOLES>
465.45
9.05
5.9
0.87
7
6.76
-0.02
-5.96
0.42
-6.29
-0.18
0.15
0.54
-1.95

> <PUBCHEM_SHAPE_SELFOVERLAP>
1011.993

> <PUBCHEM_SHAPE_VOLUME>
252.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$