2258395
  -OEChem-05231315123D

 38 40  0     0  0  0  0  0  0999 V2000
   -5.7176    3.4143   -0.6824 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4778    1.5123    0.6523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9648   -2.7795   -0.5903 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5168   -2.0567   -0.1715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3179   -0.5932    0.0194 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7585   -2.3741   -0.2420 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6910   -0.1312    0.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0845   -0.1741    0.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2994    0.3540    0.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0932   -1.9659   -0.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3790   -1.6025   -0.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9830    1.1838   -0.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6953   -1.0112    0.4439 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1165    0.6778    0.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3048    1.6271   -0.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0170   -0.5679    0.4881 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4971    0.2657    0.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3218    0.7512    0.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8965    0.7585    0.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5182    1.1325    0.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2982   -0.5757    0.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8774    1.7173   -0.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6395   -0.9400    0.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2187    1.3530   -0.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5997    0.0244   -0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5998   -3.3621   -0.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2365    1.8714   -0.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5128   -2.0182    0.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9456    1.7370    0.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8070   -1.2435    0.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8185   -0.6978   -0.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3562    1.0819    0.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3179    2.1794    0.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6032   -1.3646    0.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    2.7590   -0.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9383   -1.9728    0.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9666    2.1037   -0.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6443   -0.2589   -0.2425 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>
2258395

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
3
2
5
4

> <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>
9
1 1 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 6 donor
1 8 anion
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>
002275DB00000001

> <PUBCHEM_MMFF94_ENERGY>
101.6726

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.671

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18187088322065376137
100830 39 18410293596928658097
10165383 225 18272373054160313169
10411042 1 17906172107831734519
11315181 36 17203332251331102648
11524674 6 17132115766266143423
11578080 2 17024571306009483351
11719270 70 18130786729590369566
12236239 1 18186519917139192936
12788726 201 17774723047870524865
13533116 47 17417816098345023094
14251752 14 18410854365370612768
14251764 18 18333448764071011510
14856354 85 16443072711660397899
14933364 13 18334577949475147112
15021287 119 17603590754851424709
15183329 4 18411976971079646318
15461852 350 18343576361748787325
15849732 13 18113338626132954324
15927050 60 18408601478477742578
17780758 139 11746937556453818373
18608769 82 18340209695736348083
19611394 137 17896616161905269403
20281389 69 18408322202813502024
20621476 66 18409169917693617012
21033648 144 18115862994052800077
21236236 1 18342456001769896991
21267235 1 18339645667434872987
21279426 13 18270686355044722142
22224240 67 14562530708639043120
23402539 116 18272366512017617004
23536379 177 18334012800609019384
23559900 14 18059569256724688304
23569943 247 11526302973445984020
2838139 119 18341607131363685725
3004659 81 18409450294065729944
335352 9 18341894120930600861
350125 39 18410854348122249728
3545911 37 18342740727952025834
4073 2 17968662743758144650
4938544 92 15574985144995687695
5104073 3 18116440246120339819
5265222 85 18339647870842337910
559249 180 18412823607591219446
59755656 215 18343304730488952526
59755656 520 17603583062354040066
6327066 14 18190171301193745933
6328613 192 18409449206759119768
6669772 16 17846505798440959839
7226269 152 18131071532501797617

> <PUBCHEM_SHAPE_MULTIPOLES>
492.86
20.59
2.71
0.7
21.38
0.31
-0.01
9.7
-0.6
-3.63
-0.62
-0.23
0.05
0.35

> <PUBCHEM_SHAPE_SELFOVERLAP>
1063.132

> <PUBCHEM_SHAPE_VOLUME>
274.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$