7315960
  -OEChem-04192418313D

 34 36  0     0  0  0  0  0  0999 V2000
    3.1164   -0.1428    2.6580 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9998    3.0468    0.2945 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2043   -2.8500    0.0737 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4366   -0.7480   -0.2259 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8031    3.7889   -0.3276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1666    0.9622   -0.0391 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4130    3.2208   -0.1056 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2165    1.4809   -0.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2160   -0.0277   -0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1482    0.4465   -0.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4880    2.3442    0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9330    2.9298   -0.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4980    1.0872   -0.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9676   -0.3063   -0.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6327   -0.5397    1.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7865   -0.4482   -1.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6462   -1.4976    1.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8001   -1.4060   -1.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2725   -0.9679    0.9533 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0960   -0.9444   -1.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2302   -1.9307    0.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7132   -2.2907    0.9079 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5369   -2.2671   -1.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8455   -2.9401   -0.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3067    1.8136   -0.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6482    4.2097   -0.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1820   -0.2090    2.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4564   -0.0451   -2.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9810   -1.9064    2.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2548   -1.7435   -2.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8604   -0.4346   -2.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9586   -2.8325    1.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6397   -2.7730   -2.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1886   -3.9700   -0.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 11  2  0  0  0  0
  3 21  1  0  0  0  0
  4 10  2  0  0  0  0
  5 12  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 13 14  1  0  0  0  0
 13 25  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  2  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
 16 18  2  0  0  0  0
 16 28  1  0  0  0  0
 17 21  2  0  0  0  0
 17 29  1  0  0  0  0
 18 21  1  0  0  0  0
 18 30  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  1  0  0  0  0
 20 31  1  0  0  0  0
 22 24  1  0  0  0  0
 22 32  1  0  0  0  0
 23 24  2  0  0  0  0
 23 33  1  0  0  0  0
 24 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7315960

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.11
10 0.62
11 0.5
12 0.62
13 -0.18
14 0.03
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.11
2 -0.38
20 -0.15
21 0.19
22 -0.15
23 -0.15
24 -0.15
25 0.15
26 0.37
27 0.15
28 0.15
29 0.15
3 -0.19
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
4 -0.57
5 -0.57
6 -0.24
7 -0.49
8 0.03
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 hydrophobe
1 2 acceptor
1 4 acceptor
1 5 acceptor
1 7 donor
6 14 19 20 22 23 24 rings
6 6 7 8 10 11 12 rings
6 9 15 16 17 18 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
3

> <PUBCHEM_CONFORMER_ID>
006FA1F800000001

> <PUBCHEM_MMFF94_ENERGY>
95.9884

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.597

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 10159142838355158386
1100329 8 18266180535278553129
11421498 54 17702121337785762504
11578080 2 17703779319563271353
12107183 9 18269856263274869683
12363563 72 18408040697603163202
12422481 6 18058190353479689155
12553582 1 18410302410132841326
12707595 3 18333732433327955354
13083527 12 18193818543637963688
13140716 1 18340205163981361320
13533116 47 18125730225996105331
13583140 156 17059474284477764304
13911987 19 17469050311725708829
14178342 30 18265882567241615674
14848160 33 18335976566572282815
14863182 85 17903926899758542964
14866123 147 18122345679865209227
15042514 8 18122632651999183877
17134984 74 17549807233499759151
17492 89 18411982481280444871
1813 80 18342465836907180343
19591789 44 16969707685390019134
20600515 1 18120347914092401184
20645477 70 18192147320518297551
21421861 104 18337676428818377705
21452121 199 18409445899460046528
2255824 54 18123475144130885228
23184049 29 18409166588951641804
23557571 272 18198325287386915552
23559900 14 18411131420367169788
5309563 4 18194971965927243615
563151 74 16557028244235759864
70251023 43 18336552698233841003
7970288 3 18410296895411437046
81228 2 18195521489533615136

> <PUBCHEM_SHAPE_MULTIPOLES>
474.73
8.89
4.16
1.54
2.29
2.6
-0.76
-8.59
-0.55
1.62
0.5
-1.32
-0.58
0.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
1017.705

> <PUBCHEM_SHAPE_VOLUME>
267.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$