1360735
  -OEChem-04262415453D

 38 40  0     0  0  0  0  0  0999 V2000
   -1.8505    4.5709   -0.9893 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1000    0.2799    0.3888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3129   -1.7073   -0.3019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6318   -4.3914   -0.1396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2464   -0.6170    0.0311 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4502   -2.9868   -0.0865 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8710    0.6902    0.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2631   -2.0398   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374   -0.6736    0.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0940   -1.7483   -0.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0952   -3.2569   -0.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1785    1.7973   -0.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1540    0.8164    0.5908 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0701   -2.1809   -0.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7808    3.0546   -0.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7563    2.0737    0.6351 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9867   -1.0669    0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0696    3.1928    0.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3005   -0.1251    0.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3194   -1.2227   -0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9167    1.1042    0.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5886   -0.3427   -0.4336 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8458    2.1435    0.5912 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5178    0.6965   -0.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1462    1.9396    0.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0594   -3.7974   -0.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2119    1.7215   -0.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7022    0.0032    1.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5195   -3.1678   -0.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7518    2.1854    1.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7021   -0.0441   -0.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5515    4.1660    0.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7442   -2.2249   -0.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9264    1.3025    0.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8924   -1.3051   -0.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5592    3.1097    0.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5305    0.5379   -0.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8701    2.7482    0.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  2  0  0  0  0
  4 11  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 26  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  2  0  0  0  0
 12 15  1  0  0  0  0
 12 27  1  0  0  0  0
 13 16  2  0  0  0  0
 13 28  1  0  0  0  0
 14 17  1  0  0  0  0
 14 29  1  0  0  0  0
 15 18  2  0  0  0  0
 16 18  1  0  0  0  0
 16 30  1  0  0  0  0
 17 20  2  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 33  1  0  0  0  0
 21 23  1  0  0  0  0
 21 34  1  0  0  0  0
 22 24  2  0  0  0  0
 22 35  1  0  0  0  0
 23 25  2  0  0  0  0
 23 36  1  0  0  0  0
 24 25  1  0  0  0  0
 24 37  1  0  0  0  0
 25 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1360735

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
6
11
3
8
9
5
7
4
2
12

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 -0.11
10 0.69
11 0.62
12 -0.15
13 -0.15
14 -0.15
15 0.11
16 -0.15
17 -0.15
18 -0.15
19 0.03
2 -0.57
20 -0.18
21 -0.15
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 -0.57
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 0.15
4 -0.57
5 -0.24
6 -0.49
7 0.12
8 0.03
9 0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 6 donor
6 19 21 22 23 24 25 rings
6 5 6 8 9 10 11 rings
6 7 12 13 15 16 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
0014C35F00000001

> <PUBCHEM_MMFF94_ENERGY>
101.1007

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.597

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18271531888604307713
10411042 1 17834677480204546999
10670039 82 18410007758818724868
10871710 139 18412256251476008919
11014199 57 17905327682193785426
11595378 159 17386279896656646408
12107183 9 18191012406113976314
12173636 292 18410007706746374279
12390115 104 18271257048686865523
12769317 202 18127119780464021072
12788726 201 18190731114876737250
12978246 48 18333737901075024724
13402501 40 18413108342717496968
13561361 72 18267009726060023768
138480 1 17113818488415334315
13965767 371 17752485356568857902
14251764 75 18126575522182223393
14347329 18 18413102858159597048
14508225 48 17910098441857141967
1454969 45 18411979149171371329
14790565 3 18125446315076813561
15230672 131 18337112247217196670
15320467 1 18266458905004685488
16087824 20 18340767144412169911
19611394 137 17970361518892509467
20101258 96 17976265951709298555
21033648 29 18342170064527927080
21236236 1 18341895216331870907
21279426 13 18272094855932237486
23227448 37 18413107247073003557
23559900 14 18054501684704199040
25019877 29 18060148660676773967
283562 15 18410852188160427419
350125 39 18413109481099380857
469060 322 16732978743131679975
50150288 127 16269122094913087809
508706 21 18341603871710380736
5104073 3 18260546710764709362
5283173 99 18341896320607880186
6327066 14 18263922151216459485
6371009 1 17905021691290911944
6700243 42 17551554284334796342
7288768 16 18041001708949944899
7808743 9 18410290307236397552
9981440 41 18261963959577544371

> <PUBCHEM_SHAPE_MULTIPOLES>
492.86
13.14
5.33
0.75
19.27
0.23
-0.02
9.74
0.69
-5.4
-1.03
-0.07
0.36
0.44

> <PUBCHEM_SHAPE_SELFOVERLAP>
1063.489

> <PUBCHEM_SHAPE_VOLUME>
274.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$