53426303
  -OEChem-05122402533D

 27 28  0     0  0  0  0  0  0999 V2000
   -4.0594    2.3030    0.0150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0550   -2.3060    0.0155 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1156   -0.0012   -0.9157 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.9234   -0.0005    1.2711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0235   -0.0015   -0.0090 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4139   -0.0005    0.1245 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.2900    0.0014   -0.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9231    1.2445    0.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9204   -1.2436    0.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2204    0.0014   -0.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4218    1.2512    0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4192   -1.2529    0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0213    0.0012   -1.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8092    0.0014    1.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4107    0.0007   -1.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1986    0.0008    1.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9994    0.0005    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5466    0.0017   -1.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5144    2.1497   -0.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7311    1.3070    1.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7277   -1.3072    1.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5104   -2.1476   -0.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0337   -0.0025   -0.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5774    0.0013   -2.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2053    0.0017    1.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0029    0.0005   -2.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6225    0.0007    2.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 12  2  0  0  0  0
  3  6  1  0  0  0  0
  4  6  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 23  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 18  1  0  0  0  0
  8 11  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 12  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 24  1  0  0  0  0
 14 16  2  0  0  0  0
 14 25  1  0  0  0  0
 15 17  2  0  0  0  0
 15 26  1  0  0  0  0
 16 17  1  0  0  0  0
 16 27  1  0  0  0  0
M  CHG  2   3  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
53426303

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.57
10 -0.14
11 0.57
12 0.57
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.13
2 -0.57
23 0.37
24 0.15
25 0.15
26 0.15
27 0.15
3 -0.52
4 -0.52
5 -0.49
6 0.91
7 0.14
8 0.06
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
5

> <PUBCHEM_CONFORMER_ID>
032F387F00000001

> <PUBCHEM_MMFF94_ENERGY>
46.1766

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.679

> <PUBCHEM_SHAPE_FINGERPRINT>
10680689 15 18410863169816088907
10912923 1 17894630366263868800
11315181 36 18186517735206077128
11471102 20 15913605060790067832
12236239 1 17603866702315422977
12500047 106 18340764858417734655
13167823 11 18333730217399156842
13214271 11 18130783456302732173
13583140 156 17988912371290368354
13675066 3 17846777425436694798
13760787 19 18335138657096729586
13760787 5 16081089273276543110
14386348 63 17704077295819571919
14573314 32 18272092664997867134
15219456 202 17704357645198353095
15375358 24 17703788089616963284
15653759 3 18201999945082397379
17834072 33 18114184172318432772
17862501 102 18040711489461659954
19026448 4 18131353003415343862
19026448 5 18113620092762199668
19422 9 17968098646072450206
19489759 90 18412823581683888795
200 152 16732978747669194463
20279233 1 17775007881806884055
20645477 56 18340210692015649801
20645477 70 16486415369558344676
21065201 7 18412546487811404750
21728266 224 18336535097189063867
2297311 6 18271820037273899933
23175994 123 16988567913331581025
23402539 116 18408599266610451292
23402655 69 16009014095278807671
23493267 7 18201718410245144195
23557571 272 18272943708198438341
23559900 14 18200320901234045646
4214541 1 18410575071788856452
474 4 17097504351916501588
573450 72 18260541216968364994
602551 16 18341049722034471258
77492 1 17676209074075509709
77779 3 18410856564319826792

> <PUBCHEM_SHAPE_MULTIPOLES>
316.41
9.72
1.48
1.1
4.88
0
0.06
0
-0.53
-3.06
-0.06
1.18
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
676.194

> <PUBCHEM_SHAPE_VOLUME>
173.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$