60376534
  -OEChem-05112406243D

 40 42  0     0  0  0  0  0  0999 V2000
   -3.4780   -2.7306    1.1324 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.9736    1.4569    1.8208 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5603   -1.4444   -1.8481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3689    1.6439   -1.3677 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6555    1.5472   -0.4782 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4271    2.3279    0.7463 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3133    2.2237   -0.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7399    2.6645   -0.4918 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1237   -0.1401    0.4067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6338    1.3546   -0.9241 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4056   -1.4891    0.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6451    1.7909    0.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1997    1.0338    0.6903 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3193   -1.5878   -0.6516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7353    0.7667   -1.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8167    1.6397    1.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9172   -1.8642   -0.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8928    0.6239   -0.7745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9350    1.0520    0.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4729   -1.4287    1.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0511   -2.5577   -1.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8372   -1.6868    1.4315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2589   -2.8160   -0.6624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7031   -2.3805    0.5861 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0024    3.3552    0.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8722    3.1899   -1.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9093   -0.1380    1.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6260    0.0169   -0.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1299   -2.2834    0.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0257   -1.7121    1.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0066    1.4576   -2.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8856    1.1174   -1.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6996    0.4337   -2.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8591    1.9678    2.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7756    0.1696   -1.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8488    0.9264    1.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1041   -0.8586    1.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3810   -2.9072   -2.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1704   -1.3338    2.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9212   -3.3574   -1.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 13  2  0  0  0  0
  3 14  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 31  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  5 32  1  0  0  0  0
  6  7  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  2  0  0  0  0
 11 14  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 33  1  0  0  0  0
 16 19  1  0  0  0  0
 16 34  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 19  2  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 22  1  0  0  0  0
 20 37  1  0  0  0  0
 21 23  2  0  0  0  0
 21 38  1  0  0  0  0
 22 24  2  0  0  0  0
 22 39  1  0  0  0  0
 23 24  1  0  0  0  0
 23 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60376534

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
26
27
35
9
5
51
41
30
28
14
16
20
8
50
24
39
13
10
46
22
3
42
44
32
18
48
4
19
12
11
37
25
36
17
49
31
7
2
15
38
23
40
43
6
34
47
45
21
33
29

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.11
10 -0.15
11 0.06
12 0.23
13 0.57
14 0.42
15 -0.15
16 -0.15
17 0.09
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 0.11
3 -0.57
31 0.27
32 0.37
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 0.03
40 0.15
5 -0.73
6 -0.57
7 0.01
8 0.48
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 donor
3 4 6 7 cation
5 4 6 7 10 12 rings
6 10 12 15 16 18 19 rings
6 17 20 21 22 23 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
4

> <PUBCHEM_CONFORMER_ID>
039945D600000001

> <PUBCHEM_MMFF94_ENERGY>
42.3371

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.778

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 17975985584907606628
11112241 14 17559089172884425769
11578080 2 17415543578891372658
12422481 6 18191328133343745811
12596599 1 17558268722134250093
12633257 1 18335692815721451744
13140716 1 18410012130573218962
15209289 33 18055073164488770774
17357779 13 18193264407358483727
17492 54 18188501167834840279
20691752 17 18116153277121230381
20905425 154 18048614895148967551
22182313 1 18341341070892952166
23557571 272 18339368560113010586
238 59 17832397835932239637
2748010 2 18411428327203618446
3052486 1 18261120724674716758
35225 105 17896023387076899978
4340502 62 18411143528914017049
5282274 181 18339379499293915345
6287921 2 17915467094999628839
70251023 43 17043156175471844207

> <PUBCHEM_SHAPE_MULTIPOLES>
473.17
6.56
3.94
1.5
1.02
0.79
0.07
-0.3
-1.07
-1.14
0.01
-0.12
0.12
0.93

> <PUBCHEM_SHAPE_SELFOVERLAP>
1007.247

> <PUBCHEM_SHAPE_VOLUME>
268.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$