69249309
  -OEChem-04262421373D

 60 63  0     1  0  0  0  0  0999 V2000
   -0.9234   -1.5465   -2.8403 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9415   -1.7048   -0.9783 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -0.4259    1.7668 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6968   -1.0397   -1.3898 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6366    1.4768   -0.0139 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2404    2.4108   -0.4479 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7615   -2.1931    0.1354 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8975   -3.0804   -0.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9894   -2.2446   -1.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6157   -1.2894   -0.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2834   -1.0282    0.9478 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6062   -0.5879    0.8238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3918   -1.3571   -0.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0016    0.5088    1.5969 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0931    1.1365    2.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3501   -1.3397   -1.7011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8068    0.6345    2.4880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1398   -0.9140   -0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1049    0.3158    0.6412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7375   -0.9449   -2.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1904    2.6367    0.6911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6060   -2.0476    0.6501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3672    3.5467   -0.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5366    0.4123    1.9641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0377   -1.9512    1.9731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0030   -0.7213    2.6300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1120    2.8875   -0.7372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1177    2.1728   -1.9298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0821    2.9760   -0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0542    1.5769   -2.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1962    1.7242   -1.6117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1666   -2.8398    0.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5134   -3.8261   -1.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3376   -3.6463    0.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7650   -2.8975   -1.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5707   -1.6760   -1.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2227   -0.5517   -0.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2893   -1.8553    0.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8603   -2.4510   -1.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7649   -2.0992    0.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3884   -0.3648   -0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0232    0.8766    1.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3851    1.9899    3.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0564    1.0870    3.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3134   -0.0267   -2.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3943   -1.8160   -2.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2833   -0.9307   -3.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5687    2.3552    1.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0511    3.2017    1.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5239    1.4143   -1.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6366   -3.0115    0.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9762    3.8783   -1.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0962    4.4590    0.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5365    1.3534    2.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4010   -2.8337    2.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3416   -0.6462    3.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0223    2.0804   -2.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1491    3.5208    0.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0736    1.0161   -3.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1359    1.2792   -1.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2  7  1  0  0  0  0
  2 13  1  0  0  0  0
  2 39  1  0  0  0  0
  3 11  1  0  0  0  0
  3 17  2  0  0  0  0
  4 16  1  0  0  0  0
  4 18  1  0  0  0  0
  4 20  1  0  0  0  0
  5 19  1  0  0  0  0
  5 21  1  0  0  0  0
  5 50  1  0  0  0  0
  6 29  1  0  0  0  0
  6 31  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 32  1  0  0  0  0
  8  9  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 10  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 12  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 12  2  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 15  2  0  0  0  0
 14 42  1  0  0  0  0
 15 17  1  0  0  0  0
 15 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  2  0  0  0  0
 19 24  2  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 23  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 25  1  0  0  0  0
 22 51  1  0  0  0  0
 23 27  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
 24 26  1  0  0  0  0
 24 54  1  0  0  0  0
 25 26  2  0  0  0  0
 25 55  1  0  0  0  0
 26 56  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 28 57  1  0  0  0  0
 29 58  1  0  0  0  0
 30 31  1  0  0  0  0
 30 59  1  0  0  0  0
 31 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69249309

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
42
1 -0.57
10 0.14
11 0.17
12 -0.14
13 0.33
14 -0.15
15 -0.15
16 0.57
17 0.16
18 0.12
19 0.1
2 -0.9
20 0.3
21 0.37
22 -0.15
23 0.14
24 -0.15
25 -0.15
26 -0.15
27 -0.14
28 -0.15
29 0.16
3 -0.62
30 -0.15
31 0.16
39 0.36
4 -0.48
42 0.15
43 0.15
44 0.15
5 -0.87
50 0.4
51 0.15
54 0.15
55 0.15
56 0.15
57 0.15
58 0.15
59 0.15
6 -0.62
60 0.15
7 0.41

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 cation
1 2 donor
1 3 acceptor
1 5 cation
1 5 donor
1 6 acceptor
6 18 19 22 24 25 26 rings
6 3 11 12 14 15 17 rings
6 6 27 28 29 30 31 rings
6 7 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0420A91D00000001

> <PUBCHEM_MMFF94_ENERGY>
106.278

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.847

> <PUBCHEM_SHAPE_FINGERPRINT>
11244481 83 16806436092770563105
12156800 1 16623541997620277976
12422481 6 18198646362041327257
12596599 1 17967532363298202129
12633257 1 17968946412909346771
13165053 137 11810478401468166098
13965767 371 17774457017938925715
17357779 13 18264186076650317412
17809404 112 18043505344065360371
20600515 1 17460004375991314076
20905425 154 18120123691134935861
21421861 104 17898323634501641913
2818148 4 18194702559676824415
35225 105 16485252193504005541
469060 322 17981849172928198952
57091435 65 18267319779157719224
6287921 2 18341617082850350866

> <PUBCHEM_SHAPE_MULTIPOLES>
607.19
8.06
3.87
2.82
0.51
2.23
-0.04
-4.77
-3.29
-0.48
1.02
0.95
-0.18
0.61

> <PUBCHEM_SHAPE_SELFOVERLAP>
1299.192

> <PUBCHEM_SHAPE_VOLUME>
332.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$