44357146
  -OEChem-05072415003D

 75 78  0     1  0  0  0  0  0999 V2000
   -4.1605   -0.3848   -2.3518 P   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2967   -1.1351   -2.3697 P   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0716    0.2241    1.0157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7041    1.1943    4.0342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3346    3.2095    1.0683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5464   -4.3553    1.8189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0032   -0.0032   -1.0033 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3310   -5.6987    0.1850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3595   -1.2198   -1.0321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7044   -0.6840   -1.6741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0420    0.8608   -3.2027 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.6991   -1.6726   -2.9363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7994    0.0110   -3.2234 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.4656   -2.5199   -2.9560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    0.8733    1.8063 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5978   -2.5082    0.9872 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3574    1.0162    1.9683 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1886    1.9127   -0.3646 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0119    2.2717   -0.2376 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9360    2.6094   -1.3429 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9969    1.6982    2.9029 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9758    2.2279    1.8730 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2889    0.5431    2.1838 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2900    0.9844    1.0522 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6036   -3.1077    0.0821 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3377   -4.4739    0.7102 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7159   -4.9051    1.1933 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5003   -3.6051    1.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7632    1.2416   -0.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6252   -2.2217   -0.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4370    1.4823    0.6597 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2524    0.6131    2.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9413    1.5614    0.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6315    2.1514   -0.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7925    2.8714   -1.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4110    2.4638   -1.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2719    2.9064   -0.9189 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8628    1.5072   -0.7124 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3606    1.5807   -0.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0097    0.2074   -0.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5107    0.2716    0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3017    2.4642    3.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8835    2.6644    2.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2161   -0.3616    2.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0192    0.3559    1.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0817   -3.2404   -0.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1024   -5.1657   -0.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6724   -5.4844    2.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8092   -3.4715    2.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4008   -3.5777    0.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0148    1.8093   -0.9271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6972    1.8116   -0.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1203   -2.1808    1.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9041   -1.7451    0.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4854   -2.8237   -0.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0452    0.8257    4.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1096    3.9586    1.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1962    0.1300    3.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6546   -5.2429    2.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2208   -5.9316    0.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4783    1.9558    0.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6604    2.3087   -2.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4509    3.8978   -1.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9362    2.8436   -2.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4063    3.4958   -0.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8226    3.4214   -1.7154 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3578    0.9890    0.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7062    0.9072   -1.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5167    2.1770    0.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8702    2.1077   -1.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5373   -0.3057    0.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8209   -0.4064   -1.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0197    0.7421   -0.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7386    0.8490    0.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9194   -0.7356    0.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  1 12  2  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  2  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4 21  1  0  0  0  0
  4 56  1  0  0  0  0
  5 22  1  0  0  0  0
  5 57  1  0  0  0  0
  6 26  1  0  0  0  0
  6 59  1  0  0  0  0
  7 29  1  0  0  0  0
  8 27  1  0  0  0  0
  8 60  1  0  0  0  0
  9 30  1  0  0  0  0
 15 23  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 25  1  0  0  0  0
 16 28  1  0  0  0  0
 16 53  1  0  0  0  0
 17 32  2  0  0  0  0
 17 33  1  0  0  0  0
 18 31  2  0  0  0  0
 18 36  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 61  1  0  0  0  0
 20 34  1  0  0  0  0
 20 36  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 42  1  0  0  0  0
 22 24  1  0  0  0  0
 22 43  1  0  0  0  0
 23 44  1  0  0  0  0
 24 29  1  0  0  0  0
 24 45  1  0  0  0  0
 25 26  1  0  0  0  0
 25 30  1  0  0  0  0
 25 46  1  0  0  0  0
 26 27  1  0  0  0  0
 26 47  1  0  0  0  0
 27 28  1  0  0  0  0
 27 48  1  0  0  0  0
 28 49  1  0  0  0  0
 28 50  1  0  0  0  0
 29 51  1  0  0  0  0
 29 52  1  0  0  0  0
 30 54  1  0  0  0  0
 30 55  1  0  0  0  0
 31 33  1  0  0  0  0
 32 58  1  0  0  0  0
 33 34  2  0  0  0  0
 35 37  1  0  0  0  0
 35 62  1  0  0  0  0
 35 63  1  0  0  0  0
 36 64  1  0  0  0  0
 37 38  1  0  0  0  0
 37 65  1  0  0  0  0
 37 66  1  0  0  0  0
 38 39  1  0  0  0  0
 38 67  1  0  0  0  0
 38 68  1  0  0  0  0
 39 40  1  0  0  0  0
 39 69  1  0  0  0  0
 39 70  1  0  0  0  0
 40 41  1  0  0  0  0
 40 71  1  0  0  0  0
 40 72  1  0  0  0  0
 41 73  1  0  0  0  0
 41 74  1  0  0  0  0
 41 75  1  0  0  0  0
M  CHG  2  11  -1  13  -1
M  END
> <PUBCHEM_COMPOUND_CID>
44357146

> <PUBCHEM_CONFORMER_RMSD>
1.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
44
1 1.44
10 -0.54
11 -0.95
12 -0.95
13 -0.95
14 -0.95
15 0.05
16 -0.9
17 -0.57
18 -0.57
19 -0.87
2 1.44
20 -0.62
21 0.28
22 0.28
23 0.54
24 0.28
25 0.27
26 0.28
27 0.28
28 0.27
29 0.28
3 -0.56
30 0.28
31 0.11
32 0.04
33 0.23
34 0.41
35 0.37
36 0.47
4 -0.68
5 -0.68
53 0.36
56 0.4
57 0.4
58 0.15
59 0.4
6 -0.68
60 0.4
61 0.4
64 0.15
7 -0.55
8 -0.68
9 -0.55

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
17

> <PUBCHEM_PHARMACOPHORE_FEATURES>
26
1 11 acceptor
1 12 acceptor
1 13 acceptor
1 14 acceptor
1 16 cation
1 16 donor
1 19 cation
1 19 donor
1 3 acceptor
1 4 acceptor
1 4 donor
1 41 hydrophobe
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 8 acceptor
1 8 donor
3 15 17 32 cation
3 15 18 31 cation
3 18 20 36 cation
4 37 38 39 40 hydrophobe
5 15 17 31 32 33 rings
5 16 25 26 27 28 rings
5 3 21 22 23 24 rings
6 18 20 31 33 34 36 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
41

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
3

> <PUBCHEM_CONFORMER_ID>
02A4D61A00000001

> <PUBCHEM_MMFF94_ENERGY>
64.0105

> <PUBCHEM_FEATURE_SELFOVERLAP>
132.588

> <PUBCHEM_SHAPE_FINGERPRINT>
10305334 12 18412550933482611662
11007060 377 18342451599629079880
11443803 9 17489041374554040569
11578080 2 14779810625873946984
12156800 1 17254048431979840087
13383668 90 16660656193067579890
133893 2 18338797798014367833
14747281 78 16590812848055265245
14856354 85 15068615028625714460
15439362 3 18190749626634149761
23419403 2 17459202780633196329
469060 322 17831835985380234890
59444896 2 18130505240968867667

> <PUBCHEM_SHAPE_MULTIPOLES>
751.14
13.9
5.86
3.36
36.88
10.53
0.3
-9.2
3.03
3.74
-1.69
-5.94
-0.25
-3.77

> <PUBCHEM_SHAPE_SELFOVERLAP>
1535.159

> <PUBCHEM_SHAPE_VOLUME>
436.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$