15847
  -OEChem-10201909373D

 18 18  0     0  0  0  0  0  0999 V2000
    4.7283   -0.3610    0.0103 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.5552    0.9201   -0.0330 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7093   -2.5184    0.0806 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3233    0.6081   -0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0125    0.5351    1.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9962    0.3815   -1.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3749    0.2356    1.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3585    0.0818   -1.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0478    0.0089   -0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0971    0.9213   -0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1231    0.0353    0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4642    0.5245   -0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8926   -1.3728    0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5022    0.7097    2.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4730    0.4353   -2.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8992    0.1821    2.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8699   -0.0925   -2.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3118    1.9887   -0.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 12  3  0  0  0  0
  3 13  3  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  2  0  0  0  0
  6 15  1  0  0  0  0
  7  9  2  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
 10 11  2  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15847

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.18
10 -0.18
11 0.13
12 0.49
13 0.49
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
2 -0.56
3 -0.56
4 0.03
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 3 acceptor
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
00003DE700000001

> <PUBCHEM_MMFF94_ENERGY>
26.4414

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 17704353255815811293
11471102 22 16558757831860870874
124424 183 17775284962952877474
12500047 106 18412821391224350031
12932764 1 17458612449910082100
13760787 19 18409733984744613406
14115302 16 18409737261287663100
14993402 34 18113894957831844613
15207287 21 17846780684979399135
15219456 202 17916862555564677864
15279308 132 18343301461776201523
15375358 24 17847061081987714412
15775835 57 18260827090007449995
16945 1 18270699600613040900
18175812 5 17988357161042074692
18186145 218 15574714746359785620
19422 9 17386296492388639867
20201158 50 17561086890663688670
20279233 1 17703795824900458390
20645476 183 17821730546161120907
20645477 70 16630532774069524756
21119208 17 17822013094742160996
21618674 57 17846500292223677282
22169311 14 18201433701163340640
22485316 2 18410853270259362826
23402539 116 18271517620474861333
23402655 69 15430027743354537765
23559900 14 18342455955110254016
23598291 2 17604436313467903823
366044 4 18410292485122452467
53748568 43 17530678835856834907
568465 68 17131279076973128206
57426455 114 18273490174119923747
69090 78 17346309406644707661
74978 22 18336264660372943997
77492 1 17603583053821542405
81228 2 17487643856203959928
9939556 21 18041568056085009389

> <PUBCHEM_SHAPE_MULTIPOLES>
259.44
7.42
1.36
1.07
0.02
1.06
-0.02
-0.27
-0.01
1.26
0.07
-0.76
-0.14
0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
533.739

> <PUBCHEM_SHAPE_VOLUME>
146.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$