15521562
  -OEChem-10101916053D

 34 36  0     1  0  0  0  0  0999 V2000
    3.5363    3.1628    0.1782 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.1769    1.0250   -0.3733 N   0  0  1  0  0  0  0  0  0  0  0  0
    1.4966   -2.4894    0.0066 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1349    0.0631    0.0120 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9481   -1.1403    0.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2948   -0.5699    0.9250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1897    0.9262    0.6807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2009   -0.3075   -1.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0603   -0.9613   -0.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6811    2.3891   -0.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2472   -0.2919   -0.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2210   -2.2991   -0.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1464   -1.2807    0.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6653    1.0536   -0.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4481   -0.9902    0.5417 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9647    1.3591    0.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8406    0.3513    0.5513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5643    0.4614    0.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4503   -1.6441    1.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1077   -1.8856   -0.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0940   -1.0066    0.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5138   -0.7928    1.9741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1496    1.3512    0.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8668    1.4291    1.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9072    0.5814   -1.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7011   -0.9638   -1.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5085    3.0712   -0.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9758    2.4749   -1.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1850    2.7468    0.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4413   -3.1402   -0.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9030   -3.3868    0.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9817    1.8399   -0.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1308   -1.7742    0.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.5935    0.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  3 31  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  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 12  2  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 30  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 32  1  0  0  0  0
 15 17  2  0  0  0  0
 15 33  1  0  0  0  0
 16 17  1  0  0  0  0
 17 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15521562

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.11
10 0.27
12 -0.3
13 -0.15
14 -0.15
15 -0.15
16 0.11
17 -0.15
2 -0.81
3 0.03
30 0.15
31 0.27
32 0.15
33 0.15
34 0.15
4 0.27
7 0.27
8 0.18
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 hydrophobe
1 2 cation
1 3 cation
1 3 donor
5 2 4 5 6 7 rings
5 3 9 11 12 13 rings
6 11 13 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
00ECD71A00000001

> <PUBCHEM_MMFF94_ENERGY>
26.7018

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.613

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18187657902804561611
10465860 228 18271812267836459778
10493431 412 18122626325618274084
10608611 8 18336545997942291309
10681291 71 18267594683261903844
10980938 120 18413386510278706662
12251169 10 18261112963199638967
12390115 104 17907029722252595408
12403259 118 18339911662932451353
12633257 1 18189333472610128865
12788726 201 14214687285793043924
13140716 1 18336823208169678786
13583140 156 17242142778482454248
13675066 3 18201430364190289298
13897977 13 18338517546829179453
14026960 21 18409168843767111749
14123255 52 18268992162456378552
14223421 5 18335986380804324933
14787075 74 18057042621826962091
15219456 202 18336547106049102391
15475509 8 17915201056821052460
15775835 57 18130788996567671281
16945 1 18337936949150700518
1741750 31 18054786454142326048
18186145 218 18131635586414521654
19049666 15 17900822643831498695
19050596 39 18408889529485972699
204376 136 18341051937941651182
20681677 76 18335696088481373293
21065198 57 18336548209861004763
21065199 12 18333453118967292417
21524375 3 18201433739675848942
21652331 79 18338517546639522121
21756936 100 18055071227712254236
21864079 5 18341324569818485628
22646028 28 11458418033569455209
22854114 111 18413388726333910864
22854114 59 18411420613721702347
23559900 14 18265893553995130139
2748010 2 17836063604000460742
2838139 119 15122640658207133386
474 4 18413387652671253776
49207404 50 18335147534809844419
5104073 3 18334582334821146209
6333272 397 18411701023309120778
633830 44 18202289121030565060
7097593 13 17970333828679227970
7364860 26 18199191698033394846
7808743 9 17906733953624912224
9709674 26 18338238146527524511

> <PUBCHEM_SHAPE_MULTIPOLES>
345.83
8.23
2.9
0.89
3.23
1.03
0.02
3.97
-2.52
-1.96
0.16
0.35
-0.02
0.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
732.275

> <PUBCHEM_SHAPE_VOLUME>
199.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$