44415752
  -OEChem-04242419393D

 67 70  0     1  0  0  0  0  0999 V2000
   -3.8363   -0.9022   -1.7617 P   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0886    1.5015   -0.0837 P   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5288   -3.4025   -0.5301 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4001    3.7242    0.0624 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6064   -3.8866   -2.5758 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1163    3.4683    3.0343 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9154   -2.4296   -0.6624 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7779    1.3866    2.3998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6761   -2.0300   -1.7257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9001    2.3026    0.6665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3176    0.2459   -0.7485 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3303   -3.5496    2.4026 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2310    2.2994    0.3650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6813   -0.2107   -3.2161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4386    2.4309   -1.3604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2168   -1.4103   -1.4615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2647    1.1304    0.7717 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4924   -2.5750    1.4036 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1458    2.3278   -0.6233 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0513   -2.2204    3.7253 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1126    1.5107   -1.7600 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2634   -0.8578    5.0751 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9845    0.7044   -3.9375 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0076   -2.6560   -2.1711 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3181    2.5780    2.0069 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5218   -2.2459   -0.8068 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8653    1.8372    1.4196 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4653   -2.9207   -1.8904 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7870    3.4170    0.8260 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7322   -3.1603    0.1144 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4804    2.8930    0.5169 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3314   -1.6722   -1.9927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7609    2.6822   -0.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6080   -1.7463    1.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3994    2.0403   -1.7565 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3442   -2.8186    2.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5381    2.0562   -0.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9067   -1.1618    2.7243 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9330    1.5158   -2.8580 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0098   -1.4422    3.8602 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3939    1.2462   -2.8195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2012   -1.9135   -2.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    1.9168    2.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2910   -1.1892   -0.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5227    0.9733    0.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8778   -3.7136   -2.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2330    4.3614    1.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2376   -4.1249    0.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1856    3.5251    1.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2711   -1.2664   -3.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0186   -0.8893   -1.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3104    1.7829   -0.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0473    3.3369   -0.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2203   -4.1290   -3.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6682    3.9426    3.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1445   -2.2142    0.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2793    0.8574    3.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2539   -1.5671    0.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3419    2.2536   -1.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7653   -0.5175    2.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3563    1.2895   -3.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3645    0.4277   -3.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7482    2.6146   -2.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0626   -0.2474    5.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3353   -1.0206    5.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4537    0.4869   -4.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9787    0.5036   -3.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  1 16  2  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 15  1  0  0  0  0
  2 17  2  0  0  0  0
  3 28  1  0  0  0  0
  3 30  1  0  0  0  0
  4 29  1  0  0  0  0
  4 31  1  0  0  0  0
  5 24  1  0  0  0  0
  5 54  1  0  0  0  0
  6 25  1  0  0  0  0
  6 55  1  0  0  0  0
  7 26  1  0  0  0  0
  7 56  1  0  0  0  0
  8 27  1  0  0  0  0
  8 57  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 12 36  2  0  0  0  0
 13 37  2  0  0  0  0
 14 62  1  0  0  0  0
 15 63  1  0  0  0  0
 18 30  1  0  0  0  0
 18 34  1  0  0  0  0
 18 36  1  0  0  0  0
 19 31  1  0  0  0  0
 19 35  1  0  0  0  0
 19 37  1  0  0  0  0
 20 36  1  0  0  0  0
 20 40  2  0  0  0  0
 21 37  1  0  0  0  0
 21 41  2  0  0  0  0
 22 40  1  0  0  0  0
 22 64  1  0  0  0  0
 22 65  1  0  0  0  0
 23 41  1  0  0  0  0
 23 66  1  0  0  0  0
 23 67  1  0  0  0  0
 24 26  1  0  0  0  0
 24 28  1  0  0  0  0
 24 42  1  0  0  0  0
 25 27  1  0  0  0  0
 25 29  1  0  0  0  0
 25 43  1  0  0  0  0
 26 30  1  0  0  0  0
 26 44  1  0  0  0  0
 27 31  1  0  0  0  0
 27 45  1  0  0  0  0
 28 32  1  0  0  0  0
 28 46  1  0  0  0  0
 29 33  1  0  0  0  0
 29 47  1  0  0  0  0
 30 48  1  0  0  0  0
 31 49  1  0  0  0  0
 32 50  1  0  0  0  0
 32 51  1  0  0  0  0
 33 52  1  0  0  0  0
 33 53  1  0  0  0  0
 34 38  2  0  0  0  0
 34 58  1  0  0  0  0
 35 39  2  0  0  0  0
 35 59  1  0  0  0  0
 38 40  1  0  0  0  0
 38 60  1  0  0  0  0
 39 41  1  0  0  0  0
 39 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44415752

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
55
1 1.51
10 -0.55
11 -0.54
12 -0.57
13 -0.57
14 -0.77
15 -0.77
16 -0.7
17 -0.7
18 -0.47
19 -0.47
2 1.51
20 -0.66
21 -0.66
22 -0.85
23 -0.85
24 0.28
25 0.28
26 0.28
27 0.28
28 0.28
29 0.28
3 -0.56
30 0.58
31 0.58
32 0.28
33 0.28
34 -0.04
35 -0.04
36 0.84
37 0.84
38 -0.14
39 -0.14
4 -0.56
40 0.49
41 0.49
5 -0.68
54 0.4
55 0.4
56 0.4
57 0.4
58 0.15
59 0.15
6 -0.68
60 0.15
61 0.15
62 0.5
63 0.5
64 0.4
65 0.4
66 0.4
67 0.4
7 -0.68
8 -0.68
9 -0.55

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

> <PUBCHEM_PHARMACOPHORE_FEATURES>
24
1 12 acceptor
1 13 acceptor
1 14 acceptor
1 15 acceptor
1 16 acceptor
1 17 acceptor
1 20 donor
1 21 donor
1 22 donor
1 23 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 7 donor
1 8 acceptor
1 8 donor
5 3 24 26 28 30 rings
5 4 25 27 29 31 rings
6 18 20 34 36 38 40 rings
6 19 21 35 37 39 41 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
41

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <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>
02A5BB0800000001

> <PUBCHEM_MMFF94_ENERGY>
76.3478

> <PUBCHEM_FEATURE_SELFOVERLAP>
121.96

> <PUBCHEM_SHAPE_FINGERPRINT>
11828532 37 17257068897917460351
12156800 1 17558234830826866250
13383668 90 15001129195984279662
133893 2 17824518847783031469
14251757 17 17346042306385589997
18603816 31 13751376772909724452
20764821 26 18055946365515520756
3493558 16 17968086526007414810
35225 105 17027685423349658763
57527306 92 16462250096818486900

> <PUBCHEM_SHAPE_MULTIPOLES>
733.53
6.78
5.78
4.88
4.73
1.18
3.25
-4.24
-6.38
-1.7
1.29
-1.14
2.56
-1.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
1527.096

> <PUBCHEM_SHAPE_VOLUME>
419.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$