24795088
  -OEChem-04242408033D

 59 62  0     1  0  0  0  0  0999 V2000
   -1.6207    2.4976    1.6534 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2294    1.5201    3.0158 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5153    2.4932    1.2156 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1582   -3.4496    0.2139 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7957   -0.2230    1.5354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8889    1.7412   -0.9023 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7535    0.0059    0.5827 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4492   -0.4023   -0.5446 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7744   -0.2797   -1.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9807    0.7439   -0.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6655    0.4286    0.9402 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1766   -0.5899   -0.8868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9204   -1.5392   -1.7171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9807    0.3889   -2.8366 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5388   -0.4942    1.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1066    0.4074   -0.6675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4974    1.7474    1.7093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3675    0.1368   -0.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5484   -1.9021   -0.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1021    1.4061    0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2075    2.3284   -0.7956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7447   -1.1567    0.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8246   -2.1839   -0.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9557   -0.6853    0.5875 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1134   -0.1546   -0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9886   -1.9336    1.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3221   -0.8816    0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1084    1.0992   -0.6323 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1756   -2.6551    1.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3264   -2.1271    0.6365 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2683    1.5957   -1.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4021    0.8120   -1.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6726    1.3055   -1.7465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5326    1.6912   -0.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0414    0.9902   -1.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3740   -2.1727   -2.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7891   -2.1596   -0.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0795   -1.2652   -2.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6075   -0.2326   -3.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4432    1.3782   -2.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0184    0.5286   -3.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6815   -0.6222    2.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3017   -1.4911    0.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8858   -2.7479   -0.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1278    1.3866   -0.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0939    1.6939    1.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6122   -0.3439    2.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7415    0.9629    0.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6011    2.4504   -1.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1252    3.3225   -0.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7232   -1.3737    0.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1260   -2.3864    1.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2240    1.7241   -0.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2115   -3.6295    1.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2438   -2.7121    0.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2716    2.5645   -1.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5423    1.4700   -2.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4812    0.5794   -1.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9807    2.2443   -1.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 17  1  0  0  0  0
  3 17  1  0  0  0  0
  4 23  1  0  0  0  0
  5 11  1  0  0  0  0
  5 47  1  0  0  0  0
  6 16  1  0  0  0  0
  6 21  1  0  0  0  0
  7 15  1  0  0  0  0
  7 24  1  0  0  0  0
  7 48  1  0  0  0  0
  8 27  1  0  0  0  0
  8 32  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 15  1  0  0  0  0
 11 17  1  0  0  0  0
 12 16  1  0  0  0  0
 12 19  2  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 18  2  0  0  0  0
 18 20  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 44  1  0  0  0  0
 20 21  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 23  2  0  0  0  0
 22 51  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 26 52  1  0  0  0  0
 27 30  1  0  0  0  0
 28 31  2  0  0  0  0
 28 53  1  0  0  0  0
 29 30  2  0  0  0  0
 29 54  1  0  0  0  0
 30 55  1  0  0  0  0
 31 32  1  0  0  0  0
 31 56  1  0  0  0  0
 32 33  1  0  0  0  0
 33 57  1  0  0  0  0
 33 58  1  0  0  0  0
 33 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24795088

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
138
96
127
14
91
88
31
145
47
181
113
82
15
133
101
136
86
59
161
162
144
152
141
18
105
117
83
69
130
125
53
79
177
38
17
135
157
176
180
55
140
51
175
74
146
124
70
27
60
100
112
54
109
179
174
32
147
10
68
67
80
116
132
35
120
58
93
107
56
19
155
158
34
92
85
99
118
50
103
16
43
163
57
25
42
115
142
48
129
156
128
173
131
104
148
52
143
90
81
20
72
45
114
137
46
150
39
5
94
165
65
24
149
61
160
139
44
37
49
87
29
168
22
178
9
13
106
75
154
171
134
41
8
77
84
97
166
64
111
12
73
11
6
121
7
170
66
122
26
169
76
33
95
153
123
110
172
164
63
108
167
62
126
159
78
151
4
98
71
28
36
102
30
2
23
119
40
89
21
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 -0.34
11 0.28
12 -0.14
15 0.37
16 0.08
17 1.02
18 -0.14
19 -0.15
2 -0.34
20 0.14
21 0.28
22 -0.15
23 0.19
24 0.1
26 -0.15
27 0.31
28 -0.15
29 -0.15
3 -0.34
30 -0.15
31 -0.15
32 0.17
33 0.14
4 -0.19
44 0.15
47 0.4
48 0.4
5 -0.68
51 0.15
52 0.15
53 0.15
54 0.15
55 0.15
56 0.15
6 -0.36
7 -0.87
8 -0.62
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 5 acceptor
1 5 donor
1 6 acceptor
1 7 cation
1 7 donor
1 8 acceptor
3 9 13 14 hydrophobe
5 6 16 18 20 21 rings
6 12 16 18 19 22 23 rings
6 24 25 26 27 29 30 rings
6 8 25 27 28 31 32 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
017A57D000000001

> <PUBCHEM_MMFF94_ENERGY>
121.349

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.955

> <PUBCHEM_SHAPE_FINGERPRINT>
10595046 47 18187080659062919998
10906281 52 17773322240862352505
11135609 187 18260831518799292024
117089 54 17535762029223058827
12236239 1 18409166589157045430
12553582 1 17561072627399240430
12596602 18 18409733967485766182
12633046 712 18337934750011212359
12788726 201 17917151602405168808
131258 43 18045503277558814495
1361 2 17603587456495687622
13690498 29 18341046445443923215
13782708 43 16009581357812196898
14840074 17 16200154300236280868
14856354 85 18341617044728557663
14955137 171 17202766037360999539
15064986 266 17894923918188028019
15183329 4 18334010588204892229
15276724 80 17823413808258461629
15537594 2 17275099527202889998
15840311 113 17604995806664079773
16994733 274 17458058248779201861
1813 80 17346306141910503752
21033648 29 15554448475043624483
21792964 463 17896342254445715324
22950370 63 18409443691762317483
23516275 137 18267044789693448282
23559900 14 18272355478083292121
23569943 247 16300057997142471098
3004659 81 18337947896943359698
314173 85 16558744615935258674
4073 2 17603873316402061770
4098825 35 18040995107864480164
437815 12 14980237340546657744
497634 4 18187361034833724671
504579 68 18339372877335280534
5265222 85 18339363066723108783
59755656 215 15698002899404269500

> <PUBCHEM_SHAPE_MULTIPOLES>
628.33
17.56
2.79
1.95
13.47
0.99
-0.36
-0.85
5.86
-0.75
-0.38
-0.11
-0.82
-2.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
1376.228

> <PUBCHEM_SHAPE_VOLUME>
343.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$