2947289
  -OEChem-04252408503D

 30 31  0     1  0  0  0  0  0999 V2000
   -5.2711   -1.9146   -0.4369 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.9555   -3.3477    0.7187 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0483    2.1090   -1.2551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4867    1.6712    0.3331 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6018   -0.3935    0.7424 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6782    1.3014    1.1179 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6039    0.4015    0.3678 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3564    2.5780    1.6347 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2481    0.8451   -0.7872 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8224   -0.8949    0.8341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5804    0.8460    0.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1106   -0.0076   -1.4759 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6851   -1.7477    0.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3291   -1.3040   -1.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6523    1.3070   -0.6177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7600    0.4866   -0.8008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6955   -1.1626    0.5422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7899   -0.7732   -0.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3332    0.7863    2.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5966    2.6451    0.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6363    3.2843    0.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6763    3.1174    2.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2606    2.3356    2.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3224   -1.2450    1.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6157    0.3321   -2.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0039   -1.9574   -1.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6291    2.2908   -1.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5911    0.8427   -1.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1543    2.4018   -1.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6555   -2.1332    1.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 13  1  0  0  0  0
  3  9  1  0  0  0  0
  3 29  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 20  1  0  0  0  0
  5 11  2  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 24  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  2  0  0  0  0
 12 25  1  0  0  0  0
 13 14  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  2  0  0  0  0
 15 27  1  0  0  0  0
 16 18  1  0  0  0  0
 16 28  1  0  0  0  0
 17 18  2  0  0  0  0
 17 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2947289

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
20
64
34
54
26
10
59
5
77
67
73
41
50
57
61
55
52
11
45
60
82
66
19
25
71
63
37
48
33
72
78
13
12
46
29
74
65
53
81
76
56
38
70
80
58
84
42
39
8
7
18
28
31
6
79
2
51
9
49
32
30
22
27
47
75
3
23
35
43
17
44
83
24
62
40
69
16
15
14
68
21
1
36

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.11
10 -0.15
11 0.41
12 -0.15
13 0.18
14 -0.15
15 -0.15
16 -0.15
17 0.16
18 0.11
2 -0.18
20 0.4
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.45
3 -0.53
30 0.15
4 -0.87
5 -0.62
6 0.51
7 -0.14
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 hydrophobe
1 3 donor
1 4 donor
3 4 5 11 cation
6 5 11 15 16 17 18 rings
6 7 9 10 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
6

> <PUBCHEM_CONFORMER_ID>
002CF8D900000004

> <PUBCHEM_MMFF94_ENERGY>
54.6876

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.447

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 16733253604444090047
11578080 2 18120918526694973504
11640471 11 12468920982399259321
12251169 10 10879996834906507405
12363563 72 17988359260969709790
12553582 1 18200604574669593658
12616999 72 18041560368230640823
12707595 3 18131631179493239261
12824470 246 18272938185017929129
13533116 47 17844530110123131483
13675066 3 14476971094895653487
14576447 43 18335707113646883694
14787075 74 18272653498012543648
15342168 16 8142085381925705027
15635459 17 18270401719093472019
15664445 248 17751076015007547365
16945 1 18188227432837842832
1798214 55 11097863981587291671
18186145 218 16298387946496147377
20281475 54 18411420596773837883
20361792 2 17632859693968286564
20369508 70 18201994452135691331
20626108 58 18041544842071838650
20645477 70 18059571459915907461
20671657 53 18272931600696031209
21452121 199 18341046312093636954
21713013 43 18333733498716884399
21731516 1 17917438596314744608
23419403 2 17834355031639979808
235170 7 17241033410174364015
23557571 272 17968921094156517381
23559900 14 18334006224766208293
238 59 18187651344189502003
2871803 45 18335144240670388823
31174 14 17917144026346868745
33824 294 18128530664045445057
465052 167 17988088910707817711
474 4 8502384329919708935
621550 34 18052801831375515145
7364860 26 18129939100013046648
81228 2 17127618562109151848
88748 71 18335421201958770467
94968 8 18271529792063725999
960060 61 18336262453113273127
9709674 26 18186803595276182715

> <PUBCHEM_SHAPE_MULTIPOLES>
362.41
8.39
2.97
1.32
9.77
0.93
-0.06
5.77
-2.33
-2.02
0.85
-0.96
-0.42
-0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
747.552

> <PUBCHEM_SHAPE_VOLUME>
213

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$