10895914
  -OEChem-05032421223D

 57 60  0     0  0  0  0  0  0999 V2000
   -6.1275   -1.5618    1.4887 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7286    2.8594   -0.6509 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1782    1.7628    0.0689 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3112   -0.8207    0.1510 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2562    0.0253   -0.5929 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6621   -2.6029    0.9551 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5972    0.3362   -0.2958 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7202   -0.9245   -2.0983 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0457   -2.3437    1.1953 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9280   -3.4014   -1.8092 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8636   -1.0005   -1.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2486   -0.7646    1.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1975    0.0395   -1.5959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8072    0.2694    0.7728 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5726   -1.3174    0.4977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5600   -0.1302   -0.9131 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7300   -0.5121    0.3793 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9614   -1.0791    0.7461 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6539    0.8111   -0.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1017   -0.2878    0.6300 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8093    1.5792   -0.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8917   -3.0367    1.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9024    0.0166   -0.8589 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0343    1.0289    0.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0186    0.6606   -0.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8312   -2.2522   -1.9382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6231    0.0135    0.9869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4347    1.9303   -0.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5261    3.8832    0.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6560    0.6435    1.6812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4676    2.5601    0.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8868    1.6995   -1.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0783    1.9168    1.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7053   -0.8980   -1.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4585   -2.0131   -1.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2112   -1.7562    1.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6655   -0.4944    2.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5273   -0.1206   -2.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2614    1.0371   -1.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3867    1.2806    0.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6376    0.2202    1.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7055    1.2608   -0.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4291   -0.5233   -2.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0697   -0.7017    0.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9663   -4.0545    1.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0714   -1.0642   -0.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9632    0.3757   -1.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9663    2.4452   -1.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5770    3.7315    0.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3528    3.9022    1.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4901    4.8454   -0.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1422    0.1558    2.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7959    3.5519   -0.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2149    0.6749   -1.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7692    2.3404   -1.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2616    2.0628   -1.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8823    2.4075    1.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 21  1  0  0  0  0
  2 29  1  0  0  0  0
  3 24  1  0  0  0  0
  3 32  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 15  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 16  1  0  0  0  0
  6 15  2  0  0  0  0
  6 22  1  0  0  0  0
  7 16  2  0  0  0  0
  7 23  1  0  0  0  0
  8 16  1  0  0  0  0
  8 26  1  0  0  0  0
  8 43  1  0  0  0  0
  9 18  1  0  0  0  0
  9 22  2  0  0  0  0
 10 26  3  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 42  1  0  0  0  0
 20 24  1  0  0  0  0
 20 44  1  0  0  0  0
 21 24  2  0  0  0  0
 22 45  1  0  0  0  0
 23 25  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
 27 30  2  0  0  0  0
 28 31  1  0  0  0  0
 28 48  1  0  0  0  0
 29 49  1  0  0  0  0
 29 50  1  0  0  0  0
 29 51  1  0  0  0  0
 30 33  1  0  0  0  0
 30 52  1  0  0  0  0
 31 33  2  0  0  0  0
 31 53  1  0  0  0  0
 32 54  1  0  0  0  0
 32 55  1  0  0  0  0
 32 56  1  0  0  0  0
 33 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10895914

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
160
92
131
172
98
49
85
82
134
70
127
67
141
12
110
164
84
31
126
156
69
99
30
91
81
54
38
170
100
133
129
139
55
88
35
89
46
96
171
167
173
33
109
147
104
140
95
157
114
117
138
41
78
162
174
115
116
21
108
6
2
27
51
125
58
32
143
148
73
105
71
34
163
87
61
151
86
22
158
60
150
59
94
97
10
48
65
8
43
20
123
25
121
142
144
154
102
56
90
80
11
17
77
13
112
19
145
24
130
63
161
18
166
165
79
101
76
149
169
74
3
53
28
137
16
153
155
175
135
128
4
36
39
136
57
146
52
64
47
72
107
106
111
119
29
132
152
118
26
83
42
122
7
37
9
93
168
5
62
113
68
66
14
120
103
23
159
45
40
124
75
50
44
15

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
40
1 -0.18
10 -0.56
11 0.37
12 0.37
13 0.37
14 0.37
15 0.41
16 0.55
18 0.31
19 -0.15
2 -0.36
20 -0.15
21 0.08
22 0.47
23 0.39
24 0.08
25 -0.14
26 0.62
27 0.18
28 -0.15
29 0.28
3 -0.36
30 -0.15
31 -0.15
32 0.28
33 -0.15
4 -0.84
42 0.15
43 0.4
44 0.15
45 0.15
48 0.15
5 -0.79
52 0.15
53 0.15
57 0.15
6 -0.62
7 -0.7
8 -0.51
9 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 10 acceptor
1 2 acceptor
1 3 acceptor
1 8 donor
3 4 6 15 cation
3 6 9 22 cation
4 5 7 8 16 cation
6 17 18 19 20 21 24 rings
6 25 27 28 30 31 33 rings
6 4 5 11 12 13 14 rings
6 6 9 15 17 18 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00A6422A00000001

> <PUBCHEM_MMFF94_ENERGY>
153.8962

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.985

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18343024376968002921
10165383 225 17968100854914709980
10411042 1 17829883241131773834
10554248 39 17845641539810011181
10906281 52 17632863010331697583
11456790 92 18041266691922301648
12596602 18 18334016065126867745
12616971 3 18338503192959007030
12730499 353 17967810536189081426
12788726 201 17775006756267061665
13726171 33 17701826706954568664
13782708 43 13984664759153128263
14068700 675 12179849399034482263
14849402 71 18187653539171251133
14856354 85 17846213406432062791
15183329 4 15841834434818065961
15238133 3 17417800730297897219
15276724 80 18335133147007630101
15328829 1 18059582403071085096
15684973 49 17560506426330111887
1577012 14 18273208699074615535
15840311 113 18335703793789969509
16110190 28 18409728457200909231
20505436 4 18342453768824902726
21033648 29 18043807809549800392
21130935 74 17967818202584626435
21521721 280 18187083931764774539
21781055 127 16988005981544384650
21792964 463 18188790365691439004
22122407 14 18341621420783651153
22956985 138 13119657959044564376
23081809 10 18130211706214477071
23522609 53 18201164329710873261
23576562 1 16987699351403273937
24771293 8 17603308175835549076
3178227 256 18186795847756678234
3663271 9 18335140891207697979
397830 11 17967254196068619283
4073 2 17967257502877407659
4093350 32 18342743988106770166
504843 32 17989199344864884287
68570916 9 18408603695260076307
9689198 14 18342463655163962300
9953998 17 17530688698056600089

> <PUBCHEM_SHAPE_MULTIPOLES>
634.39
24.5
3.39
1.64
16.67
0.45
0.44
16.14
-6.86
-2.9
-0.01
1.72
-0.96
-2.87

> <PUBCHEM_SHAPE_SELFOVERLAP>
1355.113

> <PUBCHEM_SHAPE_VOLUME>
350

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$