44143056
  -OEChem-04192404013D

 60 62  0     1  0  0  0  0  0999 V2000
    2.0839   -1.3826   -1.4107 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3505    3.1377    0.3321 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5777   -3.5550    1.1891 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8373    2.8462    0.5945 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2520    0.2520   -0.0984 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1334   -1.8593   -0.5675 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0994    1.8558   -0.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6330    3.8004    0.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2728    1.6979    0.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5634   -2.9680    0.3241 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3189   -0.3623   -0.9168 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2885   -2.3434   -1.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8695    0.4718   -0.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9295    0.8515   -0.5842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0554   -0.5509   -0.7540 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1632    3.6877    0.7284 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0437    4.1826    1.7795 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6514    5.0240   -0.5640 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7962   -1.2525   -2.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8857   -0.9861   -0.4363 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1792   -4.8982    1.6155 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8176   -2.7036    2.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3679   -0.9021   -0.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8949   -1.2540    1.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2157   -0.4723   -1.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2699   -1.1763    1.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5906   -0.3945   -0.9965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1177   -0.7464    0.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5241   -1.0508    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3820    3.0965   -0.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7010   -2.6051    0.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1489   -3.7333   -0.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1236   -2.6961   -0.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9535   -3.1869   -2.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9917    1.0114   -0.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4626   -1.5200   -1.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0818    4.6986    1.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3679    4.9282    2.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0553    4.6024    1.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368    3.3055    2.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9606    5.8019   -0.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3635    4.7493   -1.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6547    5.4616   -0.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8006    1.0211    0.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0210   -0.9319   -3.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6435   -1.6239   -2.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1330   -0.3781   -1.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4767   -1.8115    0.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7162   -1.2401   -1.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9533   -5.3470    2.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2368   -4.8908    2.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0634   -5.5598    0.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9142   -2.5645    2.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5900   -3.1453    2.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1938   -1.7182    2.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2446   -1.5885    1.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8173   -0.1933   -2.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6802   -1.4498    2.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2509   -0.0593   -1.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1883   -0.6855    0.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 16  1  0  0  0  0
  3 10  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  9  1  0  0  0  0
  4 16  2  0  0  0  0
  5 13  1  0  0  0  0
  5 20  1  0  0  0  0
  5 44  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 29  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  2  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 30  1  0  0  0  0
  9 13  2  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 19  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 23  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 56  1  0  0  0  0
 25 27  2  0  0  0  0
 25 57  1  0  0  0  0
 26 28  2  0  0  0  0
 26 58  1  0  0  0  0
 27 28  1  0  0  0  0
 27 59  1  0  0  0  0
 28 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44143056

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.36
10 0.27
11 0.08
13 0.1
14 -0.15
15 -0.15
16 0.04
2 0.05
20 0.51
21 0.27
22 0.27
23 -0.14
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 -0.15
3 -0.81
35 0.15
36 0.15
37 0.15
4 -0.57
44 0.4
5 -0.87
56 0.15
57 0.15
58 0.15
59 0.15
6 0.28
60 0.15
7 -0.15
8 0.26
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 19 hydrophobe
1 3 cation
1 5 cation
1 5 donor
3 2 4 16 cation
3 8 17 18 hydrophobe
5 2 4 7 9 16 rings
6 23 24 25 26 27 28 rings
6 7 9 11 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
02A191D000000001

> <PUBCHEM_MMFF94_ENERGY>
72.9944

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.853

> <PUBCHEM_SHAPE_FINGERPRINT>
10074138 170 17620461416333343777
10411042 1 18271536277701726798
10675989 125 18127136496482804268
11763715 3 18049744935583488854
12553582 1 18343017748911163679
12788726 201 18265342702711750790
13540713 5 17828217493362147838
13782708 43 18186800293238012559
13955234 65 18338516451501651921
14150023 24 18050838120682928304
14150023 79 18122619719973747505
14739800 52 16629961161272692593
14790565 3 17548138191765055965
15042514 8 17836087766763527909
15420108 30 17629467859752643382
15775530 1 18190438559332698485
15927050 60 17981609574067708438
1813 80 18201432537269830075
18222031 100 18201999889591240343
18681886 176 15481559792112990225
19319366 153 18261402178066698534
20369508 70 18409731755266593079
20832881 197 18261955146679205483
21033648 29 16700886073613675323
2132832 1 17989215815515350665
21344244 78 18059565885058998227
21421861 104 18412541045966547761
21703447 108 18412543223531063937
23366157 5 18336550498741483133
23559900 14 17968385640783763119
244849 19 17970038146498731109
249999 5 18269555099144985992
3004659 81 17531812333545818154
3411729 13 18268709591920038081
3421961 26 18341336664593817765
345986 75 18201440229751124739
376196 1 16982934217609694056
394071 54 18273212027695648370
4058900 60 17904195180605899517
4073 2 18120659299970148291
504843 32 17399229141243927468
5104073 3 18341343279671798235
5385378 56 18199755923950948529
6058803 2 17468497923697936566
6679774 75 18045201981624278024
6697151 62 18340469098817563311
79837 15 17330547060724409171
8863177 126 18189915273840325939
9841814 1 18412546509038360487

> <PUBCHEM_SHAPE_MULTIPOLES>
550.43
13.46
6.56
1.75
30.03
4.27
-0.18
-9.77
0.46
-13.66
-3.56
-2.09
-1.26
0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
1155.075

> <PUBCHEM_SHAPE_VOLUME>
315.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$