17410
  -OEChem-10101916183D

 56 59  0     0  0  0  0  0  0999 V2000
    3.9373    1.7729   -0.4788 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1637   -2.8952    2.0362 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5611   -1.7764   -1.7346 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2453    2.4621   -0.2327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6167   -2.6957   -0.4819 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3833    0.9534   -1.5473 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9351    2.7876   -0.7899 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7765   -3.6940    0.7503 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4530   -0.8684   -0.9479 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2619   -2.1708    2.6540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6458   -3.8236    2.8060 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7314   -2.3784   -3.0037 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5704   -0.8758   -2.2600 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9471   -2.8883   -0.8859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9984    1.9492    0.9904 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4577   -3.4706    0.7162 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6363    0.2320    0.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9936   -1.1164    0.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4273    0.6059    0.8885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1415   -2.0910    0.7577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9375   -1.7141    1.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5256    1.2705   -0.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7986    0.8622   -0.8977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1561   -0.4862   -0.9627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2665   -1.5248   -0.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5812   -0.3686    1.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2771    2.5403    1.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6080    2.5265    0.3655 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3429    1.9394    0.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6642    0.6834    0.7245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6508    1.8368   -1.4308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3654   -0.8600   -1.5609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4844    3.7323    1.7143 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8111    3.7166    1.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531   -0.0665    0.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7492    4.3193    1.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8550    1.4600   -2.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2115    0.1145   -2.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3410   -0.0760    1.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7582    2.6120    1.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8799   -0.0192    1.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9663    1.2861    1.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1880    1.0231   -0.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3980    2.8931   -1.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6688   -1.9015   -1.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3344    4.2118    2.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7893    4.1876    1.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212   -4.1666    1.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3196   -3.7849    0.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6258    0.6363   -0.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2821   -0.7142    0.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9078    5.2449    2.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5156    2.2166   -2.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1496   -0.1761   -2.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2911   -3.1421    0.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8509   -2.7652   -2.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
  1 28  1  0  0  0  0
  1 30  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  2  0  0  0  0
  2 11  2  0  0  0  0
  2 21  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  2  0  0  0  0
  3 14  2  0  0  0  0
  4 22  2  0  0  0  0
  5 25  2  0  0  0  0
  8 55  1  0  0  0  0
  9 35  1  0  0  0  0
 12 56  1  0  0  0  0
 15 19  1  0  0  0  0
 15 27  1  0  0  0  0
 15 40  1  0  0  0  0
 16 20  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 22  1  0  0  0  0
 18 20  1  0  0  0  0
 18 25  1  0  0  0  0
 19 26  2  0  0  0  0
 20 21  2  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 31  2  0  0  0  0
 24 25  1  0  0  0  0
 24 32  2  0  0  0  0
 26 39  1  0  0  0  0
 27 29  2  0  0  0  0
 27 33  1  0  0  0  0
 28 29  1  0  0  0  0
 28 34  2  0  0  0  0
 29 43  1  0  0  0  0
 30 35  1  0  0  0  0
 30 41  1  0  0  0  0
 30 42  1  0  0  0  0
 31 37  1  0  0  0  0
 31 44  1  0  0  0  0
 32 38  1  0  0  0  0
 32 45  1  0  0  0  0
 33 36  2  0  0  0  0
 33 46  1  0  0  0  0
 34 36  1  0  0  0  0
 34 47  1  0  0  0  0
 35 50  1  0  0  0  0
 35 51  1  0  0  0  0
 36 52  1  0  0  0  0
 37 38  2  0  0  0  0
 37 53  1  0  0  0  0
 38 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17410

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
172
95
24
139
149
75
76
132
128
62
124
42
34
90
38
52
137
56
86
125
40
159
13
176
133
147
150
2
59
85
25
148
117
120
143
81
140
155
65
152
142
33
114
115
68
177
29
107
98
112
43
173
74
144
110
100
71
151
89
91
28
73
8
37
106
18
104
123
127
48
129
162
94
174
97
165
60
168
146
145
93
134
135
41
122
30
82
16
23
105
158
54
83
141
27
12
35
167
66
45
46
39
36
138
26
79
164
47
31
103
102
14
160
87
77
166
57
101
88
9
171
70
51
153
118
67
55
109
21
64
44
131
136
119
3
121
61
154
96
84
169
92
72
116
130
15
63
113
69
58
49
156
50
80
20
170
22
53
99
78
7
32
6
111
17
11
108
175
4
10
19
126
5
161
163
157

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
52
1 1.2
10 -0.65
11 -0.65
12 -0.68
13 -0.65
14 -0.65
15 -0.6
16 -0.9
17 0.09
18 0.09
19 0.1
2 1.49
20 0.1
21 -0.01
22 0.4
23 0.09
24 0.09
25 0.4
26 -0.15
27 0.1
28 -0.01
29 -0.15
3 1.67
30 0.11
31 -0.15
32 -0.15
33 -0.15
34 -0.15
35 0.28
36 -0.15
37 -0.15
38 -0.15
39 0.15
4 -0.57
40 0.4
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.4
49 0.4
5 -0.57
52 0.15
53 0.15
54 0.15
55 0.5
56 0.5
6 -0.65
7 -0.65
8 -0.68
9 -0.46

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
20
1 10 acceptor
1 11 acceptor
1 12 acceptor
1 13 acceptor
1 14 acceptor
1 15 cation
1 15 donor
1 16 cation
1 16 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
4 2 8 10 11 anion
4 3 12 13 14 anion
6 17 18 19 20 21 26 rings
6 17 18 22 23 24 25 rings
6 23 24 31 32 37 38 rings
6 27 28 29 33 34 36 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <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>
9

> <PUBCHEM_CONFORMER_ID>
0000440200000001

> <PUBCHEM_MMFF94_ENERGY>
112.2826

> <PUBCHEM_FEATURE_SELFOVERLAP>
101.682

> <PUBCHEM_SHAPE_FINGERPRINT>
10190108 129 17970630921465139595
10369192 42 11241976996947291718
10693767 8 18131057260188043575
11720765 8 17917141801317076240
12124843 1 18334306366235634926
12202916 173 18343012299404409242
12440610 7 17831846220377159945
13811026 1 18343015602117760568
14068700 675 18267016160173500048
14840074 17 15864341459455889589
14931854 50 18334860481140231438
15131766 46 13118278217895845773
15160629 131 17987805081350641543
15183329 4 18187075161425848112
15274700 21 17387151917057656883
15351339 4 18262794048075387626
15392192 29 18056787393569658824
15721738 15 18411140255763653166
15927050 60 17693947293351346128
15968369 26 18123180471289912504
16067689 134 18123189009336906041
19301676 85 18341616962718731254
19315092 285 16128658518576062898
19958102 18 18187650193607290796
20775438 99 17769631411602118846
21133410 230 17388005129364477347
21279426 13 18409163346251196913
22393880 68 18265037193619719601
22440779 20 16229460803664733082
23559900 14 18195518414627506569
23569914 152 17985248708922148541
23572383 38 18342177817207133384
32027 91 18272930556892728297
3298306 158 18336814394790954715
4015057 19 18201727296269060289
437795 70 18412549786620464746
4403749 210 17192335142812140464
4756261 7 8357956880431282337
513532 50 18128796686078381128
57307002 29 17895774962305944886
613672 6 18343302583295493952
6695519 79 16833476571264547601

> <PUBCHEM_SHAPE_MULTIPOLES>
719.05
17.66
5.26
2.41
5.8
0.49
-0.19
-4.78
-18.99
4.17
2.96
1.41
-1.53
3.98

> <PUBCHEM_SHAPE_SELFOVERLAP>
1544.068

> <PUBCHEM_SHAPE_VOLUME>
396

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$