4402099
  -OEChem-05042417183D

 40 42  0     0  0  0  0  0  0999 V2000
    0.0854    3.4406    1.8612 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7589    2.4659   -2.1635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2121    1.3604    2.1446 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9276    1.0428    1.0728 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5145    2.8888   -0.2815 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2748    1.4979   -0.1999 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4242   -1.0319   -2.4818 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5722    0.1426    0.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5135   -1.2714    0.6678 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2070    0.5649   -0.8537 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9336    2.3729    0.7584 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5041   -1.7982    1.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4673   -2.0805    0.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5455    3.3942    1.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1870    2.0491   -1.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4484   -3.1371    1.8829 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4113   -3.4192    0.6147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7407    0.2167   -0.5816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0427    1.9645    1.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4020   -3.9475    1.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9129   -0.0686   -1.9256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0134   -0.7237    0.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3711   -1.3313   -2.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4714   -1.9865    0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6503   -2.2901   -1.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8779   -0.3152   -1.7513 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4593    0.6951    1.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3256   -1.1789    1.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2994   -1.6876   -0.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4916    3.8214    0.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2449    4.0003    1.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2197   -3.5486    2.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4013   -4.0511    0.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0910    2.1324   -0.9737 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3590   -4.9902    1.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6973    0.6707   -2.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8970   -0.5676    1.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5097   -1.5682   -3.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6870   -2.7350    0.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0058   -3.2737   -1.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2 15  2  0  0  0  0
  3 19  2  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 27  1  0  0  0  0
  5 11  2  0  0  0  0
  5 15  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 34  1  0  0  0  0
  7 26  3  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 15  1  0  0  0  0
 10 26  1  0  0  0  0
 12 16  1  0  0  0  0
 12 28  1  0  0  0  0
 13 17  2  0  0  0  0
 13 29  1  0  0  0  0
 14 19  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 16 20  2  0  0  0  0
 16 32  1  0  0  0  0
 17 20  1  0  0  0  0
 17 33  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 20 35  1  0  0  0  0
 21 23  1  0  0  0  0
 21 36  1  0  0  0  0
 22 24  2  0  0  0  0
 22 37  1  0  0  0  0
 23 25  2  0  0  0  0
 23 38  1  0  0  0  0
 24 25  1  0  0  0  0
 24 39  1  0  0  0  0
 25 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4402099

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 -0.37
10 0.08
11 0.64
12 -0.15
13 -0.15
14 0.29
15 0.77
16 -0.15
17 -0.15
18 0.12
19 0.57
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 0.49
27 0.4
28 0.15
29 0.15
3 -0.57
32 0.15
33 0.15
34 0.37
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.55
40 0.15
5 -0.66
6 -0.55
7 -0.56
8 0.07
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 donor
1 6 donor
1 7 acceptor
6 18 21 22 23 24 25 rings
6 4 5 8 10 11 15 rings
6 9 12 13 16 17 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
6

> <PUBCHEM_CONFORMER_ID>
00432BB300000003

> <PUBCHEM_MMFF94_ENERGY>
74.1429

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.71

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17826523454695632231
10316853 100 17109021865272669419
108634 29 16898478612034208739
12035759 4 17828503374896267334
12422481 6 15961740219296611833
12553582 1 18272086050885296627
13004483 165 17323493221159521346
13009979 54 18267855091039107410
13149001 5 17475240579126823921
13402501 40 16538756925062156723
14114211 68 17897736589465269935
15324115 91 17972571524416113351
17909252 39 17702687530665903924
19026451 147 17556266769533102815
19319366 153 18193023506605476921
20600515 1 17175975147833364675
22182313 1 16471231504974736680
23419403 2 16686569731697328732
238 59 17968090953955016471
2748010 2 16830106585484234072
392239 28 18127665245784624074
4409770 3 17541398159895469240
469060 322 16520765500322458211
6992083 37 17761483699769988827
70251023 43 18202568410296651247
9862522 239 15741605896719528315

> <PUBCHEM_SHAPE_MULTIPOLES>
507.25
5.91
5.18
2.39
3.49
0.25
0.91
-3.05
2.79
-1.32
-2.69
-0.89
0.17
-2.98

> <PUBCHEM_SHAPE_SELFOVERLAP>
1086.835

> <PUBCHEM_SHAPE_VOLUME>
279.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$