20189920
  -OEChem-04232423053D

 22 23  0     0  0  0  0  0  0999 V2000
    2.5866    3.2929    0.3177 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.2095   -0.4529   -0.0326 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7535    1.4683    0.1433 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2061   -2.6429   -0.2706 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1082    0.0235    0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3289    0.1909    0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7285   -0.7572    0.9804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8732    0.6432   -0.9830 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1754   -0.9006   -0.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5458   -0.6659   -0.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1141   -0.9181    0.9677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2587    0.4823   -0.9957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8792   -0.2983   -0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0211    0.6346    0.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0921    1.6574    0.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4620   -1.7570   -0.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1513   -1.2443    1.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4073    1.2527   -1.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7859   -1.9097   -0.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5978   -1.5246    1.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8547    0.9638   -1.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0868    0.8434    0.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 13  1  0  0  0  0
  3  6  2  0  0  0  0
  3 15  1  0  0  0  0
  4 16  3  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  8 12  2  0  0  0  0
  8 18  1  0  0  0  0
  9 10  2  0  0  0  0
  9 19  1  0  0  0  0
 10 14  1  0  0  0  0
 10 16  1  0  0  0  0
 11 13  2  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  0  0  0  0
 14 15  2  0  0  0  0
 14 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20189920

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.18
10 0.07
11 -0.15
12 -0.15
13 0.19
14 -0.15
15 0.49
16 0.48
17 0.15
18 0.15
19 0.15
2 -0.19
20 0.15
21 0.15
22 0.15
3 -0.62
4 -0.56
6 0.31
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 3 acceptor
1 4 acceptor
6 3 6 9 10 14 15 rings
6 5 7 8 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
013412E000000001

> <PUBCHEM_MMFF94_ENERGY>
38.2416

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18261104210135606013
11471102 20 18411419535579396420
12032990 46 18338235955830413966
12186901 62 16877941586507059599
12236239 1 17275388728508754113
12363563 72 18268438923598216894
12707595 3 18336544919937408314
12916754 54 18412544327833167063
13134695 92 18341889667519175732
13140716 1 18053656164895055704
13296908 3 18334858311659520299
13533116 47 18341335573972779219
13544592 145 18186803565232380635
13955234 65 18341332300812028592
14289901 80 18271524320597092457
14866123 147 17114381442816853506
15219456 202 18261671579509875145
15442244 35 18269843029515714384
16945 1 18341612663645552992
17804303 29 18187649055161343271
1813 80 17773612537501332070
18186145 218 17967524645605961341
19026448 5 17917995014324236141
19049666 15 18187636968965253073
19784866 34 17841145864166004680
200 152 18130783439302113327
20279233 1 18187082896772218011
20369508 70 18261666000416111538
204376 136 17980758560911075104
20645477 70 18410290319773457935
20671657 53 18340773628719854026
20832881 197 18189898612896598819
21065201 7 17167857578324024859
21296965 67 18268991999410768346
221490 88 18336271244389322098
2255824 54 18271811250266742958
22943178 12 18186800326721284603
23175994 123 18338803290765979574
23526113 38 18260271832672707050
23557571 272 17458337563450315693
23559900 14 17894633668608507294
2748010 2 18113898307436752493
3286 77 18408887312924035151
458136 41 18121515806036596408
5104073 3 18334577971176552009
5281201 14 18335137583566032333
6049 1 18113903766530310717
69090 78 18335697295525672635
7364860 26 18412262874273290080
7615 1 17632306674168898481
77188 2 18340487743318463860
77492 1 17275388737246401233
81228 2 17765440838229556192
9709674 26 18261394511291176547

> <PUBCHEM_SHAPE_MULTIPOLES>
313.91
8.16
2.47
0.87
5.13
1.05
0
-2.65
0.35
-4.5
-0.14
0.57
0
0.97

> <PUBCHEM_SHAPE_SELFOVERLAP>
675.544

> <PUBCHEM_SHAPE_VOLUME>
174.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$