45920871
  -OEChem-05052416593D

 40 42  0     0  0  0  0  0  0999 V2000
   -1.7958   -1.8596    2.5892 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.1387    0.4733   -1.6046 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9502   -1.1823    0.4512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9935    0.9499   -1.2910 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4765    0.1619    0.9334 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1842    4.3392    0.3202 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8732    1.6082    0.4939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9331   -0.2730    0.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9645    0.8043   -0.4101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9345    1.7449   -0.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8418    0.5309    1.3793 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8001   -1.0264   -1.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9073   -1.0076    0.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2127    2.5990    0.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0545    1.0040    0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8718   -0.4097    1.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5427    2.2976    0.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1957   -2.1395   -1.8289 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4292   -2.1443    0.9790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7962   -2.3002   -0.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7089   -3.2513   -1.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8250   -3.2558    0.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0115   -3.1942   -0.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4373    3.4511    0.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9468    2.0796   -2.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9046    2.6014   -1.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0287    0.4310    2.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1012    3.6287    0.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1078   -2.1430   -2.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5239   -2.1586    2.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8937   -2.8652   -0.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7043   -1.9520   -1.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0208   -4.1233   -1.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2263   -4.1297    0.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1261   -3.5452    0.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9234   -2.6429   -0.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9291   -4.0615   -0.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8418    2.0376   -2.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0839    2.0359   -2.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9959    3.0212   -1.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 12  1  0  0  0  0
  2 15  1  0  0  0  0
  3  8  1  0  0  0  0
  3 20  1  0  0  0  0
  4  9  1  0  0  0  0
  4 25  1  0  0  0  0
  5 13  1  0  0  0  0
  5 15  2  0  0  0  0
  6 24  3  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  2  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
 10 26  1  0  0  0  0
 11 16  2  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  2  0  0  0  0
 13 19  2  0  0  0  0
 14 17  2  0  0  0  0
 14 28  1  0  0  0  0
 15 17  1  0  0  0  0
 17 24  1  0  0  0  0
 18 21  1  0  0  0  0
 18 29  1  0  0  0  0
 19 22  1  0  0  0  0
 19 30  1  0  0  0  0
 20 23  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 21 22  2  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
 25 38  1  0  0  0  0
 25 39  1  0  0  0  0
 25 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
45920871

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.11
10 -0.15
11 -0.15
12 0.04
13 0.23
14 -0.18
15 0.33
16 0.11
17 0.11
18 -0.15
19 -0.15
2 -0.08
20 0.28
21 -0.15
22 -0.15
24 0.49
25 0.28
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.36
30 0.15
33 0.15
34 0.15
4 -0.36
5 -0.57
6 -0.56
7 0.03
8 0.08
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
02BCB26700000007

> <PUBCHEM_MMFF94_ENERGY>
82.5439

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.674

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 8141497086805644099
11578080 2 17822287938669844740
11991303 11 17544483411225329268
12363563 72 18198910197518527694
12553582 1 18050303483058008786
12788726 201 17758408370405777754
13383661 66 16618175684918625654
13911987 19 17691139544038326080
14659021 117 17692250738562345926
14863182 85 17977111484725103444
16752209 62 17537156943835701416
17134984 74 17552344893462320119
20567600 347 18048879890372950200
20645477 70 18269840976563343337
20775438 99 18049431836615923931
20775530 9 18335152980892283143
21133410 32 16446770395409387850
21285901 2 17972024006417076351
23559900 14 18338505370634091632
238 59 18191313873403820178
4280585 95 18264203605087208802
44062 13 18262237712440576223
463206 1 18119245065195804283
57359948 33 17896306099621130919
613672 6 18198613333547875758
6433294 58 18196372743614994839
7399639 24 17907562981002277417
7808743 9 9005043671296939926
9709674 26 18261956340057225499

> <PUBCHEM_SHAPE_MULTIPOLES>
502.58
9.01
4.89
1.86
4.39
1.31
-0.05
-6.72
3.1
-3.08
0.04
0.7
-0.58
2

> <PUBCHEM_SHAPE_SELFOVERLAP>
1059.445

> <PUBCHEM_SHAPE_VOLUME>
288.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$