1483169
  -OEChem-05062422123D

 28 29  0     1  0  0  0  0  0999 V2000
   -1.9859   -0.6155   -2.4023 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.6111   -0.3815    1.2138 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5696    0.2422   -0.8630 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9943   -1.7855   -0.3279 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2592    0.2979   -0.7175 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0304    3.3834   -0.7259 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5665    1.1485    0.6257 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1010    0.7151    0.4972 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5200    0.0409    0.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6870    0.7925    1.6100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4588   -0.0552    0.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0101    0.3923    1.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8195   -0.9039    1.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -0.0506   -0.9313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5518   -0.0830   -0.8255 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7111   -1.9401    1.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0035   -1.0869   -1.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8776   -0.4832    0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8385    2.4040   -0.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3030   -2.0315   -0.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7431    1.4303    1.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3267    1.1428    2.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6741    0.4368    2.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3649   -0.8459    2.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8879    0.6540   -1.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9438   -2.6760    1.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4610   -1.1614   -2.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9961   -2.8390   -0.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 18  1  0  0  0  0
  3 18  1  0  0  0  0
  4 18  1  0  0  0  0
  5  8  2  0  0  0  0
  5 15  1  0  0  0  0
  6 19  3  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 12  2  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 11 18  1  0  0  0  0
 12 23  1  0  0  0  0
 13 16  1  0  0  0  0
 13 24  1  0  0  0  0
 14 17  2  0  0  0  0
 14 25  1  0  0  0  0
 16 20  2  0  0  0  0
 16 26  1  0  0  0  0
 17 20  1  0  0  0  0
 17 27  1  0  0  0  0
 20 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1483169

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.18
10 -0.15
11 -0.14
12 -0.15
13 -0.15
14 -0.15
15 0.49
16 -0.15
17 -0.15
18 1.16
19 0.36
2 -0.34
20 -0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
3 -0.34
4 -0.34
5 -0.62
6 -0.56
7 0.49
8 0.17
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 5 acceptor
1 6 acceptor
6 5 8 10 11 12 15 rings
6 9 13 14 16 17 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0016A1A100000001

> <PUBCHEM_MMFF94_ENERGY>
44.1776

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 17704071807136360263
10498660 4 14129060322156282423
11132069 177 15339120139302796333
11578080 2 18057865997202277864
12251169 10 15913319183213448554
12363563 72 18262797359511055042
12553582 1 18411695448927192158
12707595 3 18333446526250606050
13533116 47 18197213857684166411
13675066 3 17704347771284869339
13911987 19 17679332826045592404
14022347 108 16270823297246200977
15342816 4 18339652131566161062
16752209 62 17203337693213103809
17349148 13 16988839493188840845
1813 80 18270967851875856468
18186145 218 18334855043595518737
200 152 17894918373912392490
20361792 2 18339077091116095588
20369508 70 18260545628247859632
20559304 39 17489593393594172920
20600515 1 15985103024393723529
20645477 70 18337391642273805163
20671657 53 18408322159874099368
20832881 197 18041559126937697961
2255824 54 18338239374829947412
22646028 28 18201720626443299210
23526113 38 17167583774143307984
23557571 272 16443335477917712404
23559900 14 18411132567128492025
23598291 2 18270700695967280464
312423 11 18341630225498015809
3286 77 18040992938431098962
3323516 105 17894347787069236603
4028521 119 13551197675352979862
4072396 5 17060346197799931707
465052 167 18341623624265221655
4990 188 16588025705741642987
5281201 14 18186800309599821077
6049 1 17676753340789714909
633830 44 17822282522763004133
7364860 26 18200595920922681736
7970288 3 18339925905277035638
960060 61 17894352172241551166

> <PUBCHEM_SHAPE_MULTIPOLES>
381.68
8.71
2.2
1.67
3.53
1.52
0.33
-5.34
0.03
-2.29
0.45
0.44
-0.22
-0.83

> <PUBCHEM_SHAPE_SELFOVERLAP>
817.769

> <PUBCHEM_SHAPE_VOLUME>
214

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$