53249326
  -OEChem-10101914533D

 40 41  0     1  0  0  0  0  0999 V2000
    5.9347    1.0207   -1.5351 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.4747   -2.8538    1.3510 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2219   -3.3952   -0.9002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3441   -0.3683    0.7484 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.8621   -0.7414   -0.8988 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2540    0.3642   -0.1571 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3193    1.1262    0.6114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3342    1.7763   -0.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3626   -1.9635   -0.4775 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6304    0.3150    1.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4605   -1.7339    0.4938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3846    2.5706    0.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9201    0.4862    0.8088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8221   -3.2362   -1.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3752    3.2458   -0.4894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9080   -0.4956    0.8844 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1289    1.6273    0.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1047   -0.3362    0.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3256    1.7868   -0.6644 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3135    0.8050   -0.5886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6943    1.0094   -0.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8453    0.4569    1.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8504    1.9036    1.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4976   -0.6526   -1.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8438    1.0146   -0.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8117    2.4428   -1.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2585    1.2983    1.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8081   -0.2246    2.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8951    3.3348    1.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9273    1.9046    1.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3207   -4.1020   -0.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6125   -3.2355   -2.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8668    3.9441   -1.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1172    3.8079    0.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9062    2.5070   -1.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7899   -1.3717    1.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3680    2.4004   -0.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4738   -4.2310   -1.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8681   -1.1062    0.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4725    2.6820   -1.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 11  1  0  0  0  0
  3 14  1  0  0  0  0
  3 38  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 12  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  2  0  0  0  0
  9 14  1  0  0  0  0
 10 13  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 12 15  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 18  1  0  0  0  0
 16 36  1  0  0  0  0
 17 19  2  0  0  0  0
 17 37  1  0  0  0  0
 18 20  2  0  0  0  0
 18 39  1  0  0  0  0
 19 20  1  0  0  0  0
 19 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53249326

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.11
10 0.51
11 0.24
13 -0.14
14 0.42
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.14
20 0.11
24 0.4
3 -0.68
36 0.15
37 0.15
38 0.4
39 0.15
4 -0.84
40 0.15
5 -0.87
6 0.74
9 -0.04

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 hydrophobe
1 15 hydrophobe
1 3 acceptor
1 3 donor
1 4 cation
1 5 cation
1 5 donor
5 4 5 6 9 11 rings
6 13 16 17 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
1

> <PUBCHEM_CONFORMER_ID>
032C852E00000001

> <PUBCHEM_MMFF94_ENERGY>
54.7338

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.729

> <PUBCHEM_SHAPE_FINGERPRINT>
107951 10 18262254265065251886
11823591 26 18335696096776363277
12173636 292 18188495807932088258
12788726 201 18192705868046331811
12895836 83 18410016533041693988
12895837 130 18115887354838810380
12954195 1 18272933847327943255
13540713 5 18188755206972537842
13836976 161 18196642996041971569
14251751 93 18410013255865102571
14251764 38 17976257164918893112
15842332 3 18042101254974233266
16752209 62 18200295723882749779
17134986 127 18338232652868603497
18785283 64 17976256833846922635
20600515 1 17107870628746092577
20645476 183 18411976932298307697
20681677 155 18408890646473147992
20871999 31 18339363071365709340
21307412 95 17772212837882917638
21524375 3 18336544906999687697
21756936 100 17749116620830510288
22393880 68 18270686471778939900
22620623 9 17846207921279044055
23402655 69 18334016099297188700
23557571 272 17985818457629392592
23558518 356 18264197183272194931
23559900 14 18057317499744657072
23598291 2 18187351152283073610
25147074 1 18115010975066522674
2637199 183 18336830788254212729
298252 57 18336829693074404593
3060560 45 18194118512601088193
394222 165 18046064861169037795
474 4 18263363582071527825
7164475 11 18268419312212813495
7832392 63 18334857246924758528
81228 2 18049429646118058993
81539 233 18192993717012712577
8272917 22 18045501911352928353
9999458 23 17897730864099491770

> <PUBCHEM_SHAPE_MULTIPOLES>
403.57
10.33
3.94
1.32
3.83
2.33
-0.03
-10.49
4.19
-6.06
0.93
0.57
0.46
-1.66

> <PUBCHEM_SHAPE_SELFOVERLAP>
807.287

> <PUBCHEM_SHAPE_VOLUME>
244.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$