11212172
  -OEChem-04262422563D

 38 40  0     0  0  0  0  0  0999 V2000
    1.0111    3.7724    1.1641 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.0926    5.1747   -2.0241 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9261   -4.6779   -0.7543 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4772   -3.7321    1.1180 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9086   -2.7381   -0.7673 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4929    0.6965   -0.1979 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9308   -1.3158   -1.1131 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1692    0.2536    1.0773 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4783    0.4876    0.8872 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2690   -0.9364    0.5618 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8540   -1.5226   -0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6264    1.2354    1.7779 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8917   -0.5953    0.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5304   -1.5355    0.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6344   -2.7823   -0.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7336   -2.7754   -0.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2181    2.2418    0.8283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -3.3934   -0.6583 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2368   -0.7767   -0.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9590   -3.4707   -0.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5413    3.4105    0.5021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4673    1.9682    0.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1220    4.3197   -0.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0479    2.8775   -0.6002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3753    4.0534   -0.9330 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2893    0.0598   -0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6308   -0.2990   -0.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0085    1.6942    2.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4180    0.7079    2.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3916   -1.0729    1.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5862   -3.2664   -1.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6116   -4.3629   -1.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4431   -1.7040   -0.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0166    1.0690    0.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5986    5.2371   -0.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0266    2.6586   -1.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1752    1.0054    0.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4024    0.5077   -0.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 25  1  0  0  0  0
  3 20  1  0  0  0  0
  4 20  1  0  0  0  0
  5 20  1  0  0  0  0
  6 27  1  0  0  0  0
  6 38  1  0  0  0  0
  7 27  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 19  1  0  0  0  0
 14 15  2  0  0  0  0
 14 30  1  0  0  0  0
 15 18  1  0  0  0  0
 15 20  1  0  0  0  0
 16 18  2  0  0  0  0
 16 31  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 32  1  0  0  0  0
 19 26  2  0  0  0  0
 19 33  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 34  1  0  0  0  0
 23 25  2  0  0  0  0
 23 35  1  0  0  0  0
 24 25  1  0  0  0  0
 24 36  1  0  0  0  0
 26 27  1  0  0  0  0
 26 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11212172

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.18
10 -0.15
12 0.4
13 0.24
14 -0.15
15 -0.14
16 -0.15
17 -0.14
18 -0.15
19 -0.1
2 -0.18
20 1.16
21 0.18
22 -0.15
23 -0.15
24 -0.15
25 0.18
26 -0.14
27 0.71
3 -0.34
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.5
4 -0.34
5 -0.34
6 -0.65
7 -0.57
8 0.31
9 -0.71

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 6 acceptor
1 7 acceptor
1 9 acceptor
3 6 7 27 anion
5 8 9 10 11 13 rings
6 10 11 14 15 16 18 rings
6 17 21 22 23 24 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00AB158C00000001

> <PUBCHEM_MMFF94_ENERGY>
53.171

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.669

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18195249047052638426
105312 117 18264213500533512652
10688039 33 18267309905265587798
11045515 52 18267306615325563186
11049842 53 16251095017570216600
11445158 3 17550107408067868095
11582403 64 17462289032273152664
12160290 23 18058712637786407858
12293681 160 17770771326087923728
12422481 6 17478578640483531793
12788726 201 18334007328810693874
13540713 5 17051348060779758819
138480 1 16321470762633574242
13911987 19 18194967327241874656
14508225 48 18270115867302441782
14556957 393 18044396022194571236
14713325 29 18410016519993138350
15198563 99 18410295847438306917
16988056 13 17905588253923291903
17980427 26 16589993698791412130
1813 80 17912387586205639910
19319366 153 17692510235911471341
20101258 96 18264221372575667498
20775438 99 17911759674629221964
21049683 271 17836938063568087744
2132832 1 18042973258490824532
21641784 216 18192451859611852100
2255824 54 17187000891438203955
23366157 5 17256796227575934074
238 59 17402615147826221091
23929065 36 18267281245396539584
24771750 20 16532014710964880868
255183 451 17838337741480818311
3103668 31 18408880746504706207
376196 1 17320146316418225000
4409770 3 18410012100566424531
6677587 24 16595862835762538861
7164475 11 18339090392893607686
7399639 24 17831042142817810345
9981440 41 17904766583434962800

> <PUBCHEM_SHAPE_MULTIPOLES>
515.86
8.76
7.6
1.28
2.92
10.65
0.02
-14.94
5.17
0.99
1
-1.04
-0.57
0.47

> <PUBCHEM_SHAPE_SELFOVERLAP>
1112.572

> <PUBCHEM_SHAPE_VOLUME>
287.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$