146153056
  -OEChem-06142410173D

 42 45  0     0  0  0  0  0  0999 V2000
    3.5972   -4.0230   -0.5474 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3592    2.2515    1.7550 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6678   -0.6661   -0.6544 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1291    1.3884   -1.8120 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2852    0.5352   -1.4860 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5777   -0.8830    0.5255 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8918    0.3761    1.1596 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7516   -1.8504    1.0090 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5131    1.5047   -1.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1444    2.5514   -0.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9338    1.3492   -0.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4816    0.6149   -0.5752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3403    0.7704   -0.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0022    1.5716    0.7114 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3327    1.3174    0.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4208   -0.2513   -0.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1598    0.7925    1.7148 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4118    0.5033    0.5915 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6984   -1.4430   -0.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8143    0.3747   -0.4697 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2571    1.1439    1.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5609   -2.8082    0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3530   -2.9962    0.6937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8669   -0.6463   -0.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7300   -1.4779   -0.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3470    1.7591   -2.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8740    2.6219    0.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3889    3.5017   -0.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7095    1.4912   -1.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1760    0.6176    0.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4621    2.4824    0.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9217    1.9086    1.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2804    2.3980    0.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3166   -0.8039    0.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3168   -1.0036   -1.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6764   -0.1129    2.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9717    1.4148    2.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9201    0.9285   -1.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9503    1.1031    0.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8811   -0.5140    0.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8767   -3.9234    0.9799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4955   -2.2157   -0.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 21  2  0  0  0  0
  3 12  2  0  0  0  0
  3 19  1  0  0  0  0
  4  5  2  0  0  0  0
  4 13  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 17  1  0  0  0  0
  7 21  1  0  0  0  0
  7 40  1  0  0  0  0
  8 23  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 18  2  0  0  0  0
 15 33  1  0  0  0  0
 16 20  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 24  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 22 23  1  0  0  0  0
 23 41  1  0  0  0  0
 24 25  3  0  0  0  0
 25 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146153056

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
122
27
17
6
88
63
94
87
18
125
116
4
91
37
41
50
53
48
108
79
44
95
129
107
111
123
39
100
130
51
119
89
34
56
146
13
82
113
5
64
9
40
140
58
24
35
60
142
83
105
145
128
84
76
96
7
134
90
25
72
69
77
31
137
118
23
3
136
55
59
138
32
93
66
112
43
86
99
103
16
98
80
148
62
15
109
21
124
121
104
42
106
102
36
117
147
133
12
68
74
30
97
71
20
131
110
61
49
33
47
101
29
127
85
78
45
132
115
8
114
2
143
67
38
73
57
19
52
26
141
126
28
81
144
92
14
70
135
120
11
75
54
149
46
22
139
65
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.12
10 -0.2
11 -0.2
12 0.44
13 0.23
14 0.09
15 -0.14
16 0.09
17 0.3
18 -0.02
19 -0.03
2 -0.57
20 0.2
21 0.62
22 0.12
23 0.14
24 -0.2
25 -0.18
26 0.1
27 0.1
28 0.1
29 0.1
3 -0.58
30 0.1
33 0.15
4 -0.21
40 0.37
41 0.15
42 0.18
5 -0.21
6 0.6
7 -0.73
8 -0.71
9 -0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 25 hydrophobe
1 3 acceptor
1 7 donor
1 8 acceptor
5 6 8 19 22 23 rings
6 3 6 12 15 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
08B61E6000000001

> <PUBCHEM_MMFF94_ENERGY>
41.2551

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.649

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18335138742953981613
10498660 4 16588855764628883389
10595046 47 18411984633401860497
10692045 39 10231763314370835845
10693767 8 18056775247608154310
11315621 136 18200038317892522262
11582403 64 17676762188992160880
11725454 13 17530682143467196320
12236239 1 17988368082896138056
12403259 327 12103842384703675325
12553582 1 17060326410527247181
12730499 353 18335703874803309225
12788726 201 17489312949768108377
13009979 54 17557986143630928498
13540713 5 18057057800162343416
13726171 33 17203061702525100256
13911987 19 18191888892621758956
13968360 50 18335137605457645378
14617045 38 18411418458149455055
14767858 380 18343308101664096972
14931854 50 18342742918248236157
15502722 9 18261673671385632804
15527383 91 10159699092654959952
15537594 2 18060131068516829959
17492 89 18055917593318809527
18608769 82 18263926712809324811
19319366 153 18412820309009091078
19784866 140 17917997174023230325
20554085 129 18200864189259780856
20642791 105 18047758380365730946
21344244 181 17774737427896233902
21344244 246 18339930312540741990
21521239 73 18202295680247479406
21521721 280 18268715076651544528
21774942 28 15502914356665297815
22182313 1 17751387073570793058
22950370 63 18272650126531541265
23516275 137 17844273820561111351
235170 7 17967527939745728885
23522609 53 17915485881640723961
23569917 315 18411141321122186986
266924 1 18057895649487164392
3004659 81 18267298729702453627
335352 9 18336274496844766102
3472631 163 15791738545704007205
351380 3 17418373597615459869
4098825 35 18261954025423858789
4340502 62 18408881867258996548
437795 51 18129100202900828081
46194498 28 18260823748670755967
465052 167 17846498162843005895
53917941 68 18267861873588604348
54039377 194 18130508509571472966
57634706 280 17845078761782116016
6371380 46 12175629468890038269
70251023 43 18122909733198113506
7970288 3 17986668178386699079

> <PUBCHEM_SHAPE_MULTIPOLES>
480.6
15.2
3.43
1.37
24
3.7
0.16
-0.11
-6.26
-5.55
0.09
0.43
-0.58
-0.61

> <PUBCHEM_SHAPE_SELFOVERLAP>
1012.738

> <PUBCHEM_SHAPE_VOLUME>
268.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
