44364423
  -OEChem-04182408513D

 68 71  0     1  0  0  0  0  0999 V2000
    0.9867    0.7001    0.9169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7468   -2.1627    0.9927 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3117   -2.6481   -3.6033 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8663   -0.5911   -2.7560 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2825   -1.0599   -0.5000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0177    0.3426    1.2021 N   0  0  3  0  0  0  0  0  0  0  0  0
   -4.8783    1.3904   -0.9180 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1866   -2.1601   -1.4388 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4962   -3.3567   -0.7750 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2794   -0.9535    0.4522 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3167    0.1313    1.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2858    1.2110    1.2647 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0978   -3.0385   -0.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6490    2.3508    0.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3897   -1.6917   -2.6407 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2540   -1.9482    0.5321 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3287    0.2217    2.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1091   -2.5499    0.9870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9873   -3.2327   -1.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2660   -1.8580    1.4879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4863   -2.4504    0.5678 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033   -0.7731    2.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4010   -2.2559    1.4226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2794   -2.9388   -0.7222 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4722    3.3867    0.7628 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1579    2.3583   -0.9841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6957   -0.7986    0.6325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6852   -1.7425    0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8043    4.4301   -0.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4901    3.4017   -1.8482 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3132    4.4377   -1.4066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6215    1.4277    0.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7538    0.3524    2.6417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9841    2.4800    1.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5847    3.5638    0.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4756    2.4616   -1.6380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8315    3.5622   -1.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1697   -2.4306   -1.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4500   -4.2008   -1.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0790   -3.7281    0.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5062   -0.4123   -0.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1476    1.6304    2.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2784   -2.8171   -0.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3721    1.0593    2.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7248   -2.4003    1.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8461   -3.6291   -2.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0247   -2.6325    1.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0910   -0.7031    3.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5565   -1.8756    2.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0985   -3.1352   -1.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8593    3.3953    1.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5080    1.5763   -1.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4460   -0.4920   -0.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2476   -1.3361    1.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1930   -1.2253   -0.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2055   -2.6247   -0.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3631    1.4467    0.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4446    5.2371    0.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1061    3.4089   -2.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7919   -2.3448   -4.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5712    5.2505   -2.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1079   -0.5701    3.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2793    1.1770    3.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6792    0.4084    2.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7716    2.5252    2.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0818    4.4086    0.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6911    2.4110   -2.7001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5290    4.3961   -1.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 57  1  0  0  0  0
  2 21  1  0  0  0  0
  2 28  1  0  0  0  0
  3 15  1  0  0  0  0
  3 60  1  0  0  0  0
  4 15  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 41  1  0  0  0  0
  6 27  1  0  0  0  0
  6 32  1  0  0  0  0
  6 33  1  0  0  0  0
  7 32  1  0  0  0  0
  7 36  2  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  8 38  1  0  0  0  0
  9 13  1  0  0  0  0
  9 39  1  0  0  0  0
  9 40  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  2  0  0  0  0
 11 12  1  0  0  0  0
 11 17  2  0  0  0  0
 12 14  1  0  0  0  0
 12 42  1  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 14 25  2  0  0  0  0
 14 26  1  0  0  0  0
 16 20  1  0  0  0  0
 16 43  1  0  0  0  0
 17 22  1  0  0  0  0
 17 44  1  0  0  0  0
 18 23  1  0  0  0  0
 18 45  1  0  0  0  0
 19 24  2  0  0  0  0
 19 46  1  0  0  0  0
 20 22  2  0  0  0  0
 20 47  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 48  1  0  0  0  0
 23 49  1  0  0  0  0
 24 50  1  0  0  0  0
 25 29  1  0  0  0  0
 25 51  1  0  0  0  0
 26 30  2  0  0  0  0
 26 52  1  0  0  0  0
 27 28  1  0  0  0  0
 27 53  1  0  0  0  0
 27 54  1  0  0  0  0
 28 55  1  0  0  0  0
 28 56  1  0  0  0  0
 29 31  2  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 61  1  0  0  0  0
 32 34  2  0  0  0  0
 33 62  1  0  0  0  0
 33 63  1  0  0  0  0
 33 64  1  0  0  0  0
 34 35  1  0  0  0  0
 34 65  1  0  0  0  0
 35 37  2  0  0  0  0
 35 66  1  0  0  0  0
 36 37  1  0  0  0  0
 36 67  1  0  0  0  0
 37 68  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44364423

> <PUBCHEM_CONFORMER_RMSD>
1.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
57
1 -0.68
10 0.1
11 -0.14
12 0.57
13 -0.14
14 -0.14
15 0.66
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.36
20 -0.15
21 0.08
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 0.37
28 0.28
29 -0.15
3 -0.65
30 -0.15
31 -0.15
32 0.41
33 0.37
34 -0.15
35 -0.15
36 0.16
37 -0.15
4 -0.57
41 0.4
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.87
50 0.15
51 0.15
52 0.15
57 0.4
58 0.15
59 0.15
6 -0.84
60 0.5
61 0.15
65 0.15
66 0.15
67 0.15
68 0.15
7 -0.62
8 0.43
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
1 6 cation
1 7 acceptor
3 3 4 15 anion
6 10 11 16 17 20 22 rings
6 13 18 19 21 23 24 rings
6 14 25 26 29 30 31 rings
6 7 32 34 35 36 37 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
02A4F28700000001

> <PUBCHEM_MMFF94_ENERGY>
132.8854

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.117

> <PUBCHEM_SHAPE_FINGERPRINT>
10439779 11 18119519947560648337
10842077 115 18335973174176425333
11421498 54 17686334682893517104
12107698 1 18261666060376848907
12422481 6 18057022650239975202
13165054 301 17406226352504412688
13947947 63 17767382945089861328
14251764 38 18411420609579644529
144659 178 18268435620452076112
14466204 15 18263357010434084970
14675019 173 18336264562311467410
15274700 34 18113625599849724613
15320291 9 18408886235315654749
15444296 121 18260548927089133810
15975801 100 17749404658269583748
16112460 7 18261379058141166168
20764821 26 18340496629231175213
22440779 20 14999064149500624296
24941158 1 16701471056363853140
46939830 39 17970076547975560020
4918855 1 17968383441860838684
5081480 168 17200814202194756463
508706 21 18335989653996847843
5309563 4 11274343870337265813
550186 83 17897436199673614408
6176135 31 18412830157996595049
6371009 1 18340192051720337731
6608658 132 17551504870271799127

> <PUBCHEM_SHAPE_MULTIPOLES>
723.02
12.37
6.38
2.57
9.06
4.75
1.09
5.25
-6.09
-1.73
2.69
-1.26
-0.85
-0.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
1558.913

> <PUBCHEM_SHAPE_VOLUME>
394

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$