146149831
  -OEChem-06142410143D

 44 46  0     0  0  0  0  0  0999 V2000
    6.4270    3.3986   -0.2786 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5659    0.6364   -1.1565 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6184   -2.7697   -0.7476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8994   -1.8446   -0.4479 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1976   -1.4633    0.5053 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2447    0.8054    0.4388 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3028   -0.6173    0.1962 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2517    0.1121    0.7069 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8973   -0.4070   -0.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1007    0.4562   -1.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0999    0.1986    0.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2131    1.4551   -0.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3062    0.2151   -0.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1629   -0.2147    1.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9851    0.4478   -0.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1961   -0.6319    0.6174 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4545   -1.9734    0.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4921    0.7794    0.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9299   -1.8948   -0.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6009   -0.1371    0.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8328    1.2298   -0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6760   -1.0217    0.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4632    1.2406    0.6813 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1399    1.7122   -0.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9831   -0.5393    0.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2151    0.8277   -0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4750   -0.1731   -1.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7745    1.0022   -1.8148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8780    1.2182    0.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3604   -0.3607    1.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8070    2.1157    0.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6868    2.0821   -1.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5294   -0.8035   -0.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0778    0.7996   -1.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5078    0.6018    1.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0559    0.4883    1.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6998   -1.0971    1.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2319   -2.7664    0.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8969   -2.0953   -0.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0005    1.9263   -0.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5486   -2.0861    0.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3245    1.6498    1.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8207   -1.2264    0.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2389    1.1895   -0.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 15  2  0  0  0  0
  3 19  2  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  6 35  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 16  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 18  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 16 17  1  0  0  0  0
 17 19  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 23  3  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 24  1  0  0  0  0
 21 40  1  0  0  0  0
 22 25  2  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 25 43  1  0  0  0  0
 26 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146149831

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
39
109
118
8
60
89
12
94
85
62
13
21
10
99
56
100
121
27
77
41
3
54
22
68
72
112
11
29
113
97
26
49
33
51
64
57
90
32
37
4
117
102
116
110
5
7
35
107
61
124
106
24
44
28
123
66
75
58
76
78
52
115
93
108
95
63
30
17
86
114
87
81
96
43
9
104
42
14
98
74
71
50
45
69
79
70
23
16
88
105
92
73
19
103
101
34
20
122
53
65
67
40
38
119
36
59
84
15
83
111
25
48
80
46
120
82
31
47
2
55
18
91
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.18
10 0.09
11 0.09
12 0.3
13 0.2
14 0.12
15 0.57
16 0.33
17 0.12
18 -0.2
19 0.57
2 -0.57
20 0.12
21 -0.15
22 -0.15
23 -0.18
24 0.18
25 -0.15
26 -0.15
3 -0.57
35 0.37
4 -0.21
40 0.15
41 0.15
42 0.18
43 0.15
44 0.15
5 -0.21
6 -0.73
7 -0.11
8 -0.51
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 23 hydrophobe
1 3 acceptor
1 6 donor
1 8 acceptor
5 7 8 16 17 19 rings
6 20 21 22 24 25 26 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
08B611C700000001

> <PUBCHEM_MMFF94_ENERGY>
51.6406

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18113337505673763585
10299344 5 18060135432240402071
11181472 205 17274272630561534241
11186622 174 9151174246605167657
11315181 36 18131354124976730507
11374522 155 18118404188431613012
11638347 137 16081363030102214400
11719270 70 18343577418132101426
12166972 35 18187366537056602316
12730499 353 18411700985393179202
13073987 5 16298938759114804201
13617811 41 15626510497156008832
13914758 101 7997978989821305447
14617045 38 18409729526769455379
14856354 85 16773799233810940085
14933364 13 18409165510767079485
15183329 4 17560802100837623067
15276724 80 18339359670015933157
15361156 5 18341045307435351367
15510794 2 18187087244244862771
15537594 2 17275096228340660038
16120349 18 18411978075023735797
19315958 150 18412269407171930319
195137 175 17846504708426049297
20157964 124 18408885131898319466
20771845 140 16271637877129608358
21521721 280 18335421283214255627
232437 2 18410856556104756923
23516275 137 17631473206160424511
23522609 53 17631472140548787249
23559900 14 18338508759563728769
255183 451 17843694257958759622
34797466 226 18343304742867452428
4073 2 18261395585112323515
4149490 64 17894911797774689947
4325135 7 18411418405966087422
444735 82 18187368739583911540
4625314 4 18411138043454712190
59755656 520 17530958112101031770
67123 10 18411699890587592083

> <PUBCHEM_SHAPE_MULTIPOLES>
500.29
26.67
2.35
0.86
33.07
0.43
0.04
11.75
-1.15
-4.26
0.35
0.51
0.01
-0.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
1039.744

> <PUBCHEM_SHAPE_VOLUME>
284.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
