9661187
  -OEChem-05231304443D

 45 46  0     0  0  0  0  0  0999 V2000
    7.1992    2.0379   -0.3203 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8391   -2.4407   -0.5529 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3911    3.0147    0.1269 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6185    0.2988    0.2253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9053    0.4179   -1.9618 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3159   -1.2878   -0.1194 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3039   -1.2957   -0.5406 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5239   -0.9127   -0.1027 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8828   -0.1945    0.8581 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5937    1.5538   -0.5139 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4876   -0.4958   -0.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0250   -2.0096    0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7190   -1.0932   -0.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3723    0.8748    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0101   -0.8548    0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5185    1.6682   -0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8652   -0.2998   -0.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4014   -1.5777    0.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7651    1.0810   -0.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7946   -1.4529    1.8028 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0468   -3.2229    0.6210 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4802    3.5089    1.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2646   -0.0455   -0.8830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5837    0.3438   -0.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3939    1.1935   -1.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0827    0.1660    1.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9231    1.0245    0.6812 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3307   -2.7599    0.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0488   -2.4742   -0.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4632   -2.2864   -0.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4449    1.3997    0.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8334   -0.7654   -0.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9135   -1.5883    2.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5140   -2.2324    2.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1970   -0.4594    2.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.9615    1.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2287   -3.0818    1.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0778   -4.2763    0.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8534   -1.2285    0.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4360    4.6009    1.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4238    3.2129    1.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.1450    2.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1432    1.6259   -1.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3480   -0.2589    2.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8870    1.3136    1.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 13  1  0  0  0  0
  2 21  1  0  0  0  0
  3 16  1  0  0  0  0
  3 22  1  0  0  0  0
  4 15  2  0  0  0  0
  5 23  2  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  6 30  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  2  0  0  0  0
  8 23  1  0  0  0  0
  8 39  1  0  0  0  0
  9 24  2  0  0  0  0
  9 26  1  0  0  0  0
 10 25  2  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 12 18  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 17  2  0  0  0  0
 14 16  1  0  0  0  0
 14 31  1  0  0  0  0
 16 19  2  0  0  0  0
 17 19  1  0  0  0  0
 17 32  1  0  0  0  0
 18 20  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 43  1  0  0  0  0
 26 27  2  0  0  0  0
 26 44  1  0  0  0  0
 27 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9661187

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.18
10 -0.62
11 0.12
12 0.12
13 0.08
14 -0.15
15 0.57
16 0.08
17 -0.15
18 0.33
19 0.18
2 -0.36
20 0.06
21 0.28
22 0.28
23 0.54
24 0.4
25 0.16
26 0.16
27 0.16
3 -0.36
30 0.37
31 0.15
32 0.15
39 0.37
4 -0.57
43 0.15
44 0.15
45 0.15
5 -0.57
6 -0.55
7 -0.51
8 -0.37
9 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 10 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 acceptor
1 8 donor
1 9 acceptor
6 11 13 14 16 17 19 rings
6 9 10 24 25 26 27 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
00936B0300000001

> <PUBCHEM_MMFF94_ENERGY>
104.8711

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.836

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17748827432049928489
10066227 112 18412544319169333985
10411042 1 17906735800883251862
10638233 991 18202565068853987401
13533116 47 18411135814588004050
13878862 14 18341320150428889852
14117953 113 18059861628392307166
14556957 393 16701753708515453321
14933364 13 18333453123394381687
15183329 4 17418375783669280897
15276724 80 18343301436022910525
1577012 14 18273209807529846199
18335252 114 18341604881270308053
20157964 124 18413109442302620430
20281389 69 18261112950652197823
20511986 3 17774432906340847990
21033648 29 18188206632463981912
22224240 67 17603869997167632731
23081809 10 17989197153745481111
25222932 49 10663561291891362060
255183 451 17558283016683035966
2838139 119 18412538795878185085
29717793 49 17274831246623759430
397830 11 18188221991351961355
4073 2 18114186388374507722
4093350 32 17989491814250249910
4098825 35 18411701019325740755
44555599 121 18202290169245496761
45377200 153 14346664634170960777
5104073 3 18188483683081611346
5312510 48 18342737455234763520
58902169 19 17704348870691113045
59682541 35 17968106331055833401
9658208 31 17603596239424721026
9689198 14 18334017168965318761
9953998 17 18187659007797931051

> <PUBCHEM_SHAPE_MULTIPOLES>
509.13
23.79
3.07
1.18
28.33
0.56
-0.16
12.62
0.22
-6.71
-0.87
1.36
0.19
1.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
1062.357

> <PUBCHEM_SHAPE_VOLUME>
289

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$