13000765
  -OEChem-04242420443D

 25 28  0     0  0  0  0  0  0999 V2000
   -3.8239   -2.9161   -0.0013 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7363    1.5673    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0713    1.7518   -0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0879    2.6492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3335    2.4724    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3479    0.2445    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5282   -0.4615    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0825    0.0044    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5965    0.5184   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8794    1.1659    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7011   -1.8465    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6905   -1.2533    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9481    0.1236   -0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2750    1.0403   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0637   -2.2096    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0828   -1.3615   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1369   -1.2720   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8746   -0.2174   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9261   -2.5969    0.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1018   -2.1626    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7756    0.8211   -0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9038    1.9277   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3137   -3.2704    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1557   -1.6574   -0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9591   -0.2886   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 11 19  1  0  0  0  0
 12 16  2  0  0  0  0
 12 20  1  0  0  0  0
 13 17  2  0  0  0  0
 13 21  1  0  0  0  0
 14 18  2  0  0  0  0
 14 22  1  0  0  0  0
 15 17  1  0  0  0  0
 15 23  1  0  0  0  0
 16 18  1  0  0  0  0
 17 24  1  0  0  0  0
 18 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13000765

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.18
10 0.18
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.18
17 -0.15
18 -0.15
19 0.15
2 0.77
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
3 -0.71
4 -0.2
5 -0.18
6 -0.2
8 0.05
9 0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 3 acceptor
5 2 3 6 7 9 rings
6 2 4 5 6 8 10 rings
6 7 9 11 13 15 17 rings
6 8 10 12 14 16 18 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>
00C6603D00000001

> <PUBCHEM_MMFF94_ENERGY>
62.442

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.65

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18412547587133394982
10618630 7 18409167701321524894
10967382 1 18122344850282367106
1100329 8 16680628460813828371
11578080 2 17345167052517986737
11806522 49 18336264630324055638
12032990 46 18411140259425468267
12553582 1 18410291402237169715
13140716 1 18413107251409961059
138480 1 15240040535020806849
14178342 30 18193544589649901688
14790565 3 17761219108141777468
15196674 1 18410575101996123782
15352361 1 18410854395309088495
15375462 189 18187083905989643858
15442244 35 18266741268743350450
15536298 74 18342737416664018490
16945 1 18338516339721985472
17804303 29 18341616962369577253
1813 80 17530689800834352333
19107657 46 18411699863615378798
19141452 34 18413393116492146411
19591789 44 16534276414782992636
200 152 18059565902270417991
20281475 54 18410296925411683277
20291156 8 18411136965386194207
20510252 161 18056195761144211753
20645477 70 17902782304597493255
21267235 1 18410583872240409315
21501502 16 18410017640857757068
21634736 98 18408047307858213438
221490 88 18263931101463931051
23184049 29 18338517439186036630
2334 1 18410856607063985775
23402539 116 18334849515983313950
23463225 33 18411139125585672812
23557571 272 18058173830270963780
23559900 14 18340480063694950912
2748010 2 18411412934040563309
2871803 45 18335698330053563374
3312278 4 18410575063204086257
335352 9 18194683670389343549
34934 24 18410847742119410187
5104073 3 18412825793597341418
54173680 148 18338798905493425011
7364860 26 18268991062644051048
8809292 202 18334017180985245779
9709674 26 18270120089334681518

> <PUBCHEM_SHAPE_MULTIPOLES>
352.38
7.49
2.91
0.6
0.45
0.08
0
4.09
0
-1.14
0
-0.02
0.05
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
793.911

> <PUBCHEM_SHAPE_VOLUME>
186.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$