46498003
  -OEChem-05032421243D

 41 42  0     0  0  0  0  0  0999 V2000
   -6.2646    2.7165   -0.7905 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.1923   -1.4387   -0.7107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0090   -2.1617    0.5169 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6258   -0.7431   -0.9904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3150   -1.4929    0.7353 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9496    0.7292    0.6655 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3517    0.2860    0.6058 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2575    0.6800   -0.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3578   -0.1337   -0.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6688    0.8094    0.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4481    2.0124    0.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8729    0.1472   -0.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6491    0.3850   -0.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0968   -0.6020    0.4206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3686    1.1135    0.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5570   -0.8812    0.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6675    1.7920   -0.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7394    2.5312    0.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8398    1.7176    0.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7830   -2.4213    0.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4024    0.1031   -0.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9637    1.4600   -0.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9464   -3.6820    0.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9967   -2.9267   -0.6733 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6164    2.6843    0.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5160   -0.2339   -0.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0334    2.1303    0.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3366    2.8097   -0.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8882    3.5705    0.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8450    2.1226    0.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1446    1.4248    1.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5203   -0.6879    0.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8382   -2.0660    1.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7972   -2.6335   -0.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4625   -0.1167   -0.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9247   -3.4792    0.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8730   -4.0569   -0.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3788   -4.4633    0.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3405   -3.9371   -0.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9857   -3.0046   -1.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6788   -2.5085   -1.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2  9  1  0  0  0  0
  2 20  1  0  0  0  0
  3 16  1  0  0  0  0
  3 24  1  0  0  0  0
  4 12  2  0  0  0  0
  5 14  2  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 31  1  0  0  0  0
  7 15  1  0  0  0  0
  7 32  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  1  0  0  0  0
 10 15  2  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 25  1  0  0  0  0
 13 19  1  0  0  0  0
 13 26  1  0  0  0  0
 14 16  1  0  0  0  0
 15 27  1  0  0  0  0
 16 21  2  0  0  0  0
 17 22  2  0  0  0  0
 17 28  1  0  0  0  0
 18 19  2  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 20 23  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 22  1  0  0  0  0
 21 35  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46498003

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.11
10 0.01
11 -0.15
12 0.54
13 -0.15
14 0.54
15 -0.05
16 0.09
17 -0.15
18 -0.15
19 -0.15
2 -0.36
20 0.28
21 -0.15
22 0.11
24 0.28
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.36
30 0.15
31 0.37
32 0.4
35 0.15
4 -0.57
5 -0.57
6 -0.41
7 -0.52
8 0.09
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 donor
6 10 14 16 17 21 22 rings
6 8 9 11 13 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
6

> <PUBCHEM_CONFORMER_ID>
02C580D300000003

> <PUBCHEM_MMFF94_ENERGY>
74.4916

> <PUBCHEM_FEATURE_SELFOVERLAP>
47.21

> <PUBCHEM_SHAPE_FINGERPRINT>
10595046 47 18411983597813530256
10835480 77 18411414003583002093
11405975 8 18340773641335880337
11719270 70 18412541016930288322
11796584 16 18342177713358213534
12107183 9 17837499548610822016
13167823 11 18411981351556177418
13533116 47 18340205185566493328
14461889 52 18339636867151846488
15183329 4 18338237042182846329
15196674 1 18411139134297108507
15250474 111 18272075124130618374
16993427 108 17026540489171745706
17492 89 18342461387948997414
17844677 252 18411708698458324961
19489759 90 17968374636829630577
19958102 18 18187639181390531591
20157964 124 18412543185187353972
20645477 70 18201727228298403318
21279426 13 18336829680468960031
220451 1 18339935860693631817
22393880 68 18114741538487594435
23402539 116 18260264178877760133
23559900 14 18412819179728065249
239999 70 18130798854398662142
3004659 81 18261395486596782354
4073 2 18260553350287841130
4214541 1 18410013238907026121
5104073 3 18342181046262885283
5283173 99 18408884023269873153
59755656 215 18409172104390971172

> <PUBCHEM_SHAPE_MULTIPOLES>
466.41
17.86
3.55
0.8
2.91
2.29
-0.05
-2.34
-2
-0.33
-0.2
0.22
0.02
1.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
970.723

> <PUBCHEM_SHAPE_VOLUME>
270.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$