3330
  -OEChem-04232408013D

 23 23  0     0  0  0  0  0  0999 V2000
    3.7995   -0.4268    1.4892 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6302    0.1114    0.4241 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5515   -1.6990   -0.1540 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6636    0.3475   -0.6584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8504    0.7058   -0.0329 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6106   -0.4040   -0.0672 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1466   -2.5461   -0.0228 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0337    2.0168    0.4461 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4521    0.6149   -0.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3142    0.4350   -0.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3304    1.7689   -0.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1484   -0.6291   -0.3862 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7136    1.6790   -0.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5316   -0.7190   -0.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3992   -0.4298    0.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8876   -0.2818    0.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5822   -1.5334    0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5189    0.9897    0.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1253    2.7443   -0.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4296   -1.5485   -0.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3181    2.5813   -0.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9861   -1.6934   -0.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2467    1.6279    0.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 15  1  0  0  0  0
  3 15  1  0  0  0  0
  4 10  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 23  1  0  0  0  0
  6 16  2  0  0  0  0
  7 17  3  0  0  0  0
  8 18  3  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 12 14  2  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3330

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.34
10 0.08
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 1.3
16 0.66
17 0.45
18 0.45
19 0.15
2 -0.34
20 0.15
21 0.15
22 0.15
23 0.4
3 -0.34
4 -0.36
5 -0.46
6 -0.49
7 -0.56
8 -0.56
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 4 acceptor
1 5 donor
1 6 acceptor
1 7 acceptor
1 8 acceptor
6 9 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
00000D0200000001

> <PUBCHEM_MMFF94_ENERGY>
54.1174

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.448

> <PUBCHEM_SHAPE_FINGERPRINT>
10912923 1 18114185258607678285
11401426 45 18343864398723518517
11405975 8 18412268350435908953
12236239 1 18333733520518748516
12596602 18 18343579659803499362
12670543 26 7925643227968381952
13167823 11 18335420201035717771
13675066 3 17846780710822958269
13760787 5 17240208745897643453
13862211 1 18334009510421756714
14252887 29 17632307765148587806
15196674 1 18410858784638811221
15788980 27 18186524302094982697
17862501 102 18410855490472663643
18186145 218 13984668087510410405
200 152 18343301479035055437
20028762 73 18057603359635811191
20281475 54 18334016111817873053
20645477 70 18187646946453616342
21267235 1 18338243751043211855
21421861 104 17679582229488608467
21637258 2 17095787864173211482
23402539 116 18335699438270956021
23559900 14 18200884954561545334
23622692 118 18269829977864241999
26918003 58 18273214179711555657
3286 77 18336827614711101173
4214541 1 18410858763717823645
4463277 17 18410295809416863028
465052 167 18336270140529960038
5104073 3 18341336686205986953
559249 180 18408319965610073515
573450 72 18408038511875857081
59755656 520 16732704948690501409
76465 3 18113890572253497418

> <PUBCHEM_SHAPE_MULTIPOLES>
322.82
12.45
1.94
0.76
1.95
0.17
0.11
3.82
2.22
2.31
0
-0.51
0.02
-0.52

> <PUBCHEM_SHAPE_SELFOVERLAP>
675.213

> <PUBCHEM_SHAPE_VOLUME>
180.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$