49789971
  -OEChem-04192401473D

 33 35  0     1  0  0  0  0  0999 V2000
    3.8627    3.1868   -0.9555 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.8166    2.0835    1.3770 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.8809    2.0395    0.0147 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1913   -2.8287   -1.2338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6781   -0.6656   -0.6712 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0011   -2.3256    0.6394 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6159   -1.5111   -1.0775 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3323   -1.5295   -0.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6740   -0.5875   -0.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7223   -0.9275    0.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9722   -0.2085    0.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2808   -1.9555    0.9698 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7964    0.7277   -0.9153 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5161   -1.0629    0.5385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1546   -0.8451    0.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9987    1.1233   -0.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7607    1.5675   -0.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4804   -0.2230    1.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6026    1.0922    0.6471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3633   -0.1501    0.4739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2073    1.8184   -0.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3897    1.1817    0.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4412   -1.1710   -2.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6518    0.0311   -1.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8103   -2.4520    1.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1361    1.0945   -1.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4304   -2.0812    0.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1619   -1.8839    0.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0932    1.6506   -0.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1269   -0.6092    1.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5353   -3.3755   -1.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2771   -0.6591    0.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2129    2.8566   -0.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 19  1  0  0  0  0
  3 22  1  0  0  0  0
  4  7  1  0  0  0  0
  4 31  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 25  1  0  0  0  0
 13 17  1  0  0  0  0
 13 26  1  0  0  0  0
 14 18  2  0  0  0  0
 14 27  1  0  0  0  0
 15 20  1  0  0  0  0
 15 28  1  0  0  0  0
 16 21  2  0  0  0  0
 16 29  1  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 18 30  1  0  0  0  0
 20 22  2  0  0  0  0
 20 32  1  0  0  0  0
 21 22  1  0  0  0  0
 21 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49789971

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.18
10 -0.2
11 0.05
12 0.08
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.18
18 -0.15
19 0.18
2 -0.18
20 -0.15
21 -0.15
22 0.18
24 0.27
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.18
30 0.15
31 0.4
32 0.15
33 0.15
4 -0.68
5 0.03
6 -0.57
7 0.6
8 0.01
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 4 acceptor
1 4 donor
1 5 donor
3 5 6 8 cation
5 5 6 8 10 12 rings
6 11 15 16 20 21 22 rings
6 9 13 14 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
2

> <PUBCHEM_CONFORMER_ID>
02F7BC1300000001

> <PUBCHEM_MMFF94_ENERGY>
45.3566

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18113058255269112282
10498660 4 17632020861596835466
10692045 39 18337379449579636042
11128504 68 14908179754819147659
11796584 16 8862401828511653722
12107183 9 18261098644327346506
12403259 118 18192144013614986746
12403259 415 18340780285587184747
12596602 18 16588306145710746561
12633257 1 17386557089887962328
12760667 363 11097844190530537195
12769317 202 18131346414677166248
13103583 49 12396576274514535023
13402501 40 18411979169628758984
13533116 47 17313946295187909443
13685833 64 8502365642411379213
13785724 45 17975406915939105946
13955234 65 18119252749383121971
14123256 34 10809336715979545200
14170010 4 17988642922887160246
14251764 38 18336834095621961505
14251764 75 18120671372274488900
14461889 52 18261401057470156667
14576447 43 10447662305257181184
14739800 52 18263632992511172929
15188451 53 16009314339605422235
15238133 3 18260269689922181164
15537594 2 10519716625712527869
15840311 113 18053678988816107257
17810953 82 18409730668792906220
193927 3 11891324331821561082
20157964 124 18342738473289439351
20281475 54 9655308028811901670
20567600 254 18334849515798437949
20715895 44 18336544924179693105
21150785 3 17274810343498068541
21304303 282 17201050821008113006
21315764 268 18114458964379161789
21452121 103 18409728422166171322
21475661 188 18334576841030446588
21713013 43 10735890464762702466
21859007 373 17169536412558133517
22149856 69 18200053801993130763
22950370 63 10015587216088722419
23227448 37 18341332296670171783
23559900 14 18337123254094769910
245318 6 17534360108045417204
270888 7 18272082855466974104
2838139 119 18202273710698631388
2916195 48 18411135831852178579
3472631 163 18411136922831907095
34797466 226 17632302250911629181
351380 180 18334575728771008491
351380 3 10881398733633223873
3680242 22 18261676973962672489
38570 142 16879938446047738996
465052 167 11530486609801732232
474 4 18411141320335228843
495365 180 18202283576608022526
5104073 3 18187937119235045731
543368 44 17846498128467657777
57724786 102 18114746044456979516
59682541 52 16415211035546767444
633830 44 18409448055639293463
7808743 9 18122067765321623196
7970288 3 11170452627410792208
86090 222 13984938442632592240
960060 61 11600003258306232018
9981440 41 18336547217333787003

> <PUBCHEM_SHAPE_MULTIPOLES>
442.53
14.99
3.03
1.11
11.2
0.54
-0.03
12.57
-3.53
-1.69
0.47
-1.28
-0.04
0.76

> <PUBCHEM_SHAPE_SELFOVERLAP>
940.836

> <PUBCHEM_SHAPE_VOLUME>
250.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$