46496207
  -OEChem-04192422383D

 40 42  0     0  0  0  0  0  0999 V2000
    6.3235   -1.2068    1.6784 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2877   -1.7867   -0.6165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0159    1.1190    1.2738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8301   -0.2912   -0.7893 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7858   -0.0667   -0.0556 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2524   -0.3480   -0.0214 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4134    0.2964    0.2445 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5463   -0.7074   -0.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8514   -0.6290    0.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3877    0.0117    0.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4657   -2.0673   -0.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1849    0.3308   -0.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9319   -1.9889   -0.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0444   -0.6208   -0.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2265   -2.7079   -0.3679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0596    0.1197    0.5336 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2570    0.1457    0.6067 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1622    1.4348   -1.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3064    1.0646    0.6273 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2117    2.3534   -1.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2836    2.1685   -0.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8013    0.3291   -0.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4486   -0.2297   -0.3251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2573    1.4123    0.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6562    1.4606    0.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9553    0.4035   -0.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4559    1.0731    0.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7600    0.9244    0.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3150   -2.6925   -0.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8725   -2.5318   -0.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1637   -3.7683   -0.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3379    1.5915   -1.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1491    0.9351    1.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1949    3.2122   -1.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1007    2.8838   -0.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2964   -1.1399   -0.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3777   -1.1257   -0.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6614    2.0862    1.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3587    2.1762    0.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8710    0.0300   -0.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 14  2  0  0  0  0
  3 16  2  0  0  0  0
  4 22  1  0  0  0  0
  4 26  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 28  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  6 36  1  0  0  0  0
  7 23  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
  9 16  1  0  0  0  0
 10 27  1  0  0  0  0
 11 15  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  2  0  0  0  0
 13 15  2  0  0  0  0
 13 30  1  0  0  0  0
 15 31  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 32  1  0  0  0  0
 19 21  1  0  0  0  0
 19 33  1  0  0  0  0
 20 21  2  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 37  1  0  0  0  0
 24 25  1  0  0  0  0
 24 38  1  0  0  0  0
 25 26  2  0  0  0  0
 25 39  1  0  0  0  0
 26 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46496207

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
55
42
85
87
95
93
8
21
53
104
103
39
98
30
102
56
51
63
86
3
20
71
75
106
12
4
83
82
1
70
57
59
61
73
9
110
78
84
88
89
96
92
101
10
100
49
52
60
15
29
44
22
68
7
111
105
5
112
54
66
50
6
16
31
62
69
97
99
47
58
33
43
108
76
94
14
74
11
23
77
79
46
24
48
109
80
91
37
27
41
81
67
107
64
17
13
25
32
65
36
45
72
38
18
26
40
34
28
35
90
19

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
40
1 -0.18
10 -0.15
11 -0.15
12 0.09
13 -0.15
14 0.54
15 -0.15
16 0.54
17 0.18
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 0.05
23 0.47
24 -0.15
25 -0.15
26 -0.01
27 0.15
28 0.37
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 0.37
37 0.06
38 0.15
39 0.15
4 -0.28
40 0.15
5 -0.55
6 -0.37
7 -0.51
8 0.12
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 donor
1 7 acceptor
5 4 22 24 25 26 rings
6 12 17 18 19 20 21 rings
6 8 9 10 11 13 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
4

> <PUBCHEM_CONFORMER_ID>
02C579CF00000002

> <PUBCHEM_MMFF94_ENERGY>
68.3568

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.678

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17967253108830061167
10050765 1 17981609265193487857
11315181 36 17988926661870129513
11638347 137 16732981998790619994
125118 31 18334860502082655573
12539765 74 18059584563624193119
12592606 108 9079111155563404509
13553643 46 17821443552463367125
13617811 41 18343862221291670872
13673619 4 11312058734014642371
13685833 64 9079115557429791455
14117953 113 18410866473469295132
14216079 64 8574717901007002024
14251757 52 18334858328918588912
15131766 46 17315931137457521540
15183329 4 17989211447080124609
1577012 14 18409445920813583526
15840311 113 18187365424501394878
16989713 51 17559387171239089183
16994733 274 18335139752967985921
1754908 1 16805330994160884681
1818759 1 11743836989503495453
19301679 30 11386626508951216208
195137 175 17775011159558339545
20157964 124 18335421249308437862
20281389 69 17894910715442287364
20554085 129 17988633104375566066
21049683 271 18273213115214262201
21150785 3 16917350342109074953
21344244 181 12247685971779901164
21360442 67 14117515454818908860
21360443 126 18411981390432767151
22224240 67 18040434391383976819
22956985 138 11604466116761038040
246663 6 11312058755536613501
249057 3 15913321429576361185
28498 318 10231758873263647865
306946 40 17023171714487444061
33532 11 9943808876397726381
395649 100 18115586084869625643
4073 2 18335144198486165699
4340502 62 16732984219537008698
445580 126 18408036312821037360
45377200 153 14332831752245687541
5470011 282 13254791369618509704
5758199 1 18413108351570610387
60111433 81 17913767486811992968
67123 10 18410855474115558399

> <PUBCHEM_SHAPE_MULTIPOLES>
504.39
28.35
2.23
1
40.3
0.38
0.17
-17.72
0.47
-2.96
-0.4
-1.03
-0.06
-1.74

> <PUBCHEM_SHAPE_SELFOVERLAP>
1086.142

> <PUBCHEM_SHAPE_VOLUME>
276.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$