3125
  -OEChem-04232420013D

 27 27  0     1  0  0  0  0  0999 V2000
   -1.4213    1.3125    1.4211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7577    1.7877   -0.3383 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2862    0.5106    0.4961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3728   -0.9122   -0.5783 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0704   -0.5316   -0.0109 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9667   -0.8523   -1.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4416   -0.4866   -0.6341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9028   -1.3513    1.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1361    0.9618    0.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9306    0.7725   -0.9373 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2114   -1.4193    0.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2292    1.1092   -0.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5099   -1.0825    0.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0189    0.1817    0.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9903   -1.9214   -1.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1886   -0.3313   -1.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7176   -1.1532    1.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9726   -1.1180    1.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8996   -2.4278    1.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1082   -0.7835    0.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3738   -1.9055   -0.8087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3249    1.5016   -1.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8264   -2.4076    0.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6139    2.0973   -0.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1205   -1.8095    0.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4756    2.2752    1.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4722    1.4215    0.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 26  1  0  0  0  0
  2  9  2  0  0  0  0
  3 14  1  0  0  0  0
  3 27  1  0  0  0  0
  4  5  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  2  0  0  0  0
 11 23  1  0  0  0  0
 12 14  2  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 13 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3125

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
8
6
15
5
10
14
9
4
11
3
1
7
13
12

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.65
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.08
2 -0.57
20 0.36
21 0.36
22 0.15
23 0.15
24 0.15
25 0.15
26 0.5
27 0.45
3 -0.53
4 -0.99
5 0.33
6 0.14
7 -0.14
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 cation
1 4 donor
3 1 2 9 anion
6 7 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
00000C3500000002

> <PUBCHEM_MMFF94_ENERGY>
29.9652

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.581

> <PUBCHEM_SHAPE_FINGERPRINT>
11031198 65 12751252431639499214
12162725 195 18334576853862483990
12251169 10 18040720272490321646
12382932 28 18260548892333340184
12491281 212 18200883863687103808
12696612 119 18187655712365836124
12932764 1 17703791444223882838
13024252 1 12251896002007901975
13299463 15 10447921750460309943
13764800 53 17631190627085772889
13839132 238 17274272625443536140
14144814 61 18333731308135902246
15375462 478 18341047501256375886
15775835 57 17988928868111832010
16945 1 18264219156319853279
200 152 18338505452249006831
20201158 50 17676482865187280122
20279233 1 15285354024746381178
20281407 28 16153422844543268634
20525323 117 18202290199373226555
22802520 49 15911389479934670316
23236772 104 18335417963204594107
23402539 116 17917419969379133895
23557571 272 17131835399506818031
2748010 2 18269852929430870279
305870 269 18340206297910697686
3248919 1 17968101936191498406
369184 2 18260553316244652427
57812782 119 18335419101249484602
63268167 104 18336546019258807176
8030462 33 18335993033402757046

> <PUBCHEM_SHAPE_MULTIPOLES>
265.52
5.62
1.63
1.09
2.31
0.15
0.13
0.63
0.75
-0.58
0.16
-0.39
-0.02
-0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
550.617

> <PUBCHEM_SHAPE_VOLUME>
151.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$