71816423
  -OEChem-05132414483D

 29 30  0     0  0  0  0  0  0999 V2000
    7.1702    0.2393   -0.9513 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2995   -2.2691   -0.7675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3239    2.3606    0.3826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1683   -0.4647    1.7958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2275    0.0541   -0.3089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2473   -1.0816   -0.5559 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2592    1.1929    0.0090 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0956    0.0805   -0.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8701   -1.1962   -0.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8832    1.3120    0.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9601   -0.1506    0.6261 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4171   -0.0074    0.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9953    0.0560   -0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4843   -0.1978    0.8627 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8844   -0.0900    0.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1932    0.6156   -0.7470 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9012   -0.6935    1.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5184    0.7177   -1.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2264   -0.5915    0.7334 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5350    0.1141   -0.4297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6868    0.3286   -1.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7719   -1.9307   -0.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7927    2.0276    0.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4960    0.2340   -0.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3518   -0.4636    1.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4380    1.1187   -1.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6788   -1.2483    2.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7454    1.2742   -2.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0083   -1.0671    1.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  2  0  0  0  0
  4 11  2  0  0  0  0
  5 13  2  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  6 22  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 21  1  0  0  0  0
 11 12  1  0  0  0  0
 12 14  2  0  0  0  0
 12 24  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 26  1  0  0  0  0
 17 19  2  0  0  0  0
 17 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
M  END
> <PUBCHEM_COMPOUND_CID>
71816423

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.18
10 0.57
11 0.49
12 -0.14
13 0.69
14 -0.18
15 0.03
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 0.18
22 0.37
23 0.37
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
4 -0.57
5 -0.57
6 -0.49
7 -0.49
8 0.18
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
15

> <PUBCHEM_CONFORMER_ID>
0447D4E700000001

> <PUBCHEM_MMFF94_ENERGY>
48.9696

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.713

> <PUBCHEM_SHAPE_FINGERPRINT>
10595046 47 18334575754778124118
10730089 173 18410294696482211157
11089746 13 18187086170302519764
11315181 36 18333736840259670300
12107183 9 17541933196560892504
12236239 1 18113615668518629832
12390115 104 17773604828193713561
13167823 11 18335698334686199290
13288520 33 18130787876114002541
13533116 47 17895185572433570954
13668630 136 15410898465913972428
13675066 3 13190340162946439458
1420 363 15841554076706723996
14386348 63 16630527349436106574
15183329 4 18411981351661497294
15716309 27 11959731552167431532
16988056 13 15238346191607981589
17834072 33 18260828207057577836
17844677 252 15554450704010039816
17870717 6 17918280856570777502
1813 80 13686028638920556128
18335252 98 17240773903875854939
19489759 90 17918275341827383953
200 152 18333447655399678650
20300324 65 18410012134799666313
20645477 70 16081356416079373514
21033648 144 17313663879760709590
21033650 10 18194989365114261252
21150785 3 18202286914308918076
21267235 1 18341051908752592891
2297311 6 18060139842792208353
23175994 123 16415476078073165753
23198884 109 18261115166654719498
23402539 116 18341041974123894469
23402655 69 17749393693919104738
23557571 272 17703515415308180864
23559900 14 17988352784465080344
26918003 58 15626222437646032942
29717793 49 18409453579499654726
300161 21 18113333124791297296
3004659 81 18343581863280106888
34797466 226 17846501465419986476
3545911 37 18273215283401956806
474 4 17458067075263334328
542803 24 18113053835647030666
59755656 215 17704077270229474110
59755656 520 16950562198801323363

> <PUBCHEM_SHAPE_MULTIPOLES>
380.02
15.71
1.4
1.12
8.89
0.14
0.13
1.33
-4.06
-1.3
-0.06
0.56
-0.19
-1.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
804.106

> <PUBCHEM_SHAPE_VOLUME>
210.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$