162641047
  -OEChem-07212422533D

 48 50  0     1  0  0  0  0  0999 V2000
    4.4339    1.9146    1.7196 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.5831    2.0287    1.0913 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -8.6058    0.8939    0.4028 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6397   -2.6623    1.6379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2420    0.8838   -1.4522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9596    0.0694   -0.2455 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2573   -0.2838   -0.2533 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8555   -0.1168    0.0773 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4525   -1.5028    0.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0338    0.2287   -1.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3483   -0.0147   -0.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2794    0.6740    1.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8820    0.5711   -1.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9602   -1.6499    0.7547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5722    0.3403   -0.6165 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5535    0.1534   -0.8611 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0614   -0.8715    0.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7345    0.3883    1.4152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3229    0.2876   -0.8590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6317   -0.5948    0.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3866   -1.0141    0.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1555    0.8823    0.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9095   -0.8535   -1.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5239    0.9409    0.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2779   -0.7950   -1.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0851    0.1022   -0.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5349    0.5885    0.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9479   -1.6596    1.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000   -2.3048   -0.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2347   -0.4446   -2.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2659    1.2510   -1.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6498    0.2688    1.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1235    1.7603    1.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6893    0.0787   -2.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7456    1.6518   -1.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4266    0.1564   -1.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3009    1.3912   -0.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9149   -0.6850    1.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9915    0.8887    2.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0129    0.7134   -1.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5232   -0.7892   -0.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8686   -1.6364   -0.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7381   -0.4761    1.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6885   -1.7900    1.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3049   -1.5603   -1.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7149   -1.4477   -2.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4548   -3.1219    1.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1496    0.1341   -0.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 24  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4 14  1  0  0  0  0
  4 47  1  0  0  0  0
  5 16  2  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 15  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 27  1  0  0  0  0
  9 14  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 16  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 22  2  0  0  0  0
 11 23  1  0  0  0  0
 12 18  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 19  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 17  2  0  0  0  0
 15 20  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 17  1  0  0  0  0
 17 21  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 45  1  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 25 46  1  0  0  0  0
 26 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
162641047

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.18
10 0.06
11 -0.14
12 0.27
13 0.27
14 -0.06
15 0.27
16 0.49
17 0.03
18 0.28
19 0.28
2 -0.18
20 0.25
21 0.38
22 0.18
23 -0.15
24 0.18
25 -0.15
26 -0.15
3 -0.56
4 -0.53
44 0.06
45 0.15
46 0.15
47 0.45
48 0.15
5 -0.57
6 -0.81
7 -0.7
8 0.14
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 3 acceptor
1 4 donor
1 5 acceptor
1 6 cation
1 7 acceptor
6 11 22 23 24 25 26 rings
6 3 6 12 13 18 19 rings
6 8 9 10 14 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
09B1B49700000001

> <PUBCHEM_MMFF94_ENERGY>
57.7546

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.607

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 16805325500649305351
10165383 225 18260547836525700762
10299344 5 16559031576107439085
10319688 140 18196937664784780358
106641 1 15647059282435281805
11135609 127 16701727359286640016
11135926 11 17676477355082408083
11181472 205 17487909908696389137
11315181 36 17918274260809006199
11638347 137 13262394449432495904
11646440 116 18260555519558035885
11719270 70 17385442094465689563
12838862 33 17895180122167304477
13540713 4 17170658996254630375
13560911 43 16515406266069235661
13617811 41 12895359906655698776
13668630 136 10015859878283106737
13685833 64 8646772196393787714
13885169 127 11097845295012761927
14040221 8 15482677836961791289
14118638 360 18041838403629715357
14170010 4 18113339695590249983
14251764 18 15357699699694956073
14461889 52 17240490200016911019
14933364 13 17917712400864875809
15131766 46 16771524421758415608
15183329 4 16128661838200934011
15301273 46 17749391446743769595
15419008 47 18334570235799079093
15461852 350 17917427649566701103
1577012 14 18410848842623289159
15840311 113 18272653467119980996
15849732 13 18412545418665086263
1754911 235 18202278092504263981
18335252 114 17561361785903846720
19301679 30 15430858936171049184
20157964 124 17775287166798601702
20554085 129 18186513315648008442
20771845 171 15936702463106541050
21033648 29 18263358252280435656
21150785 3 16988562398983839095
21792934 111 17676757687565383474
221357 26 17989488511616000128
22149856 69 17604996918754537021
22224240 67 18113053852674172515
22311459 1 17822012008162849821
23559900 14 18260275179438953398
23576562 1 14619931855396456777
24771293 8 18116146848003679124
249057 3 17561362902863940326
249999 5 17677323905805120202
3004659 81 13902184889441524874
3178227 256 17458065975403735572
34797466 226 17918277532392502662
3633792 109 16917077659515955934
4073 2 18202002174276653462
4093350 32 18340487772718973514
4098825 35 17131838621064690257
4173938 188 18335708304086113507
4325135 7 15626226810017835285
5104073 3 17532363163617722049
5385378 56 17967527944056975306
54076057 127 18340494378684760099
5758199 1 18333733511733797579
58902169 19 16988556926731858940
59755656 215 18260832566059396190
59755656 520 18412822495427039199
67123 10 17775565356267729813

> <PUBCHEM_SHAPE_MULTIPOLES>
511.24
26.38
1.68
1.43
38.38
0.59
-0.25
11.78
3.54
-3.09
-0.72
0.49
-0.38
0.62

> <PUBCHEM_SHAPE_SELFOVERLAP>
1056.55

> <PUBCHEM_SHAPE_VOLUME>
292.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
