42936960
  -OEChem-04262402063D

 50 53  0     1  0  0  0  0  0999 V2000
   -2.9456   -1.5461    1.0716 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0310    0.7501   -0.3870 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5406    3.0001   -0.2031 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6780   -1.3501   -0.3634 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9084   -2.5676   -0.2346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1526    0.3982   -0.1180 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8644    1.0052    0.7250 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2110    1.3936   -0.6212 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1765    2.2486    1.5940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9810    2.4834   -1.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0434    0.0624    0.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6221    3.4596    0.8286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5478    3.5588   -0.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2067    1.8361   -0.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5253   -1.8525    0.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0125   -0.6898   -0.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4174    1.0288   -0.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2789   -3.0363    0.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3000   -0.7156   -0.7316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5498   -3.0350   -0.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0557   -1.8908   -0.6899 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2180   -0.2583   -0.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6979   -0.1867   -0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4781   -1.3426   -0.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3002    1.0577    0.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8606   -1.2542    0.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6828    1.1460    0.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4630   -0.0098    0.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7838   -3.6933   -0.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1198    0.4357    1.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1578    0.5204   -1.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2755    2.5305    2.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9415    1.9968    2.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8126    2.0283   -1.9333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3316    2.9491   -2.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0290    4.2897    1.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9112    4.4606   -0.9887 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7672    1.6892   -0.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5285    1.4917    0.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8903   -3.9334    0.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7048    0.1725   -1.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1496   -3.9411   -0.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0463   -1.9086   -1.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7363    1.9844    0.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5308   -2.1067    0.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1524    2.1146    0.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5396    0.0604    0.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1627   -4.5819   -0.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2871   -3.8225    0.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4884   -3.6503   -1.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 15  1  0  0  0  0
  2 14  1  0  0  0  0
  2 17  1  0  0  0  0
  3 14  2  0  0  0  0
  4 22  2  0  0  0  0
  5 24  1  0  0  0  0
  5 29  1  0  0  0  0
  6 11  2  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 31  1  0  0  0  0
  9 12  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 13  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 12 13  2  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  2  0  0  0  0
 17 22  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 20  1  0  0  0  0
 18 40  1  0  0  0  0
 19 21  1  0  0  0  0
 19 41  1  0  0  0  0
 20 21  2  0  0  0  0
 20 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 44  1  0  0  0  0
 26 28  1  0  0  0  0
 26 45  1  0  0  0  0
 27 28  2  0  0  0  0
 27 46  1  0  0  0  0
 28 47  1  0  0  0  0
 29 48  1  0  0  0  0
 29 49  1  0  0  0  0
 29 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
42936960

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.08
10 0.14
11 0.2
12 -0.29
13 -0.29
14 0.66
15 0.04
16 0.23
17 0.34
18 -0.15
19 -0.15
2 -0.43
20 -0.15
21 -0.15
22 0.42
23 0.09
24 0.08
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 0.28
3 -0.57
36 0.15
37 0.15
4 -0.57
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
5 -0.36
6 -0.57
7 0.18
8 0.06
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
5 1 6 11 15 16 rings
6 15 16 18 19 20 21 rings
6 23 24 25 26 27 28 rings
6 7 8 9 10 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
2

> <PUBCHEM_CONFORMER_ID>
028F2A8000000003

> <PUBCHEM_MMFF94_ENERGY>
69.442

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.686

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 11599734991029436863
10391435 84 18263635319982728179
10939801 23 18270961371055361702
11410812 94 16588287372687849020
11497681 19 18412265043332060278
117089 54 18270688541727206894
12202916 173 18410572924775623031
12760667 363 18410576202040384657
13540713 5 18265074546782481789
1361 4 18412263917797953374
13631057 29 18409446990107277424
13782708 43 18130507453293801894
13885169 86 9511462238454948767
14068700 675 18409166649318768621
14118638 360 18410575064095818194
14211702 104 18340774758307134046
14347332 77 18409729543088968320
14461889 52 18411129248205345418
1454969 45 18335708299421698500
14866123 147 18339368449224219281
15131766 46 15695154227711789953
15183329 4 15647046084037931791
15188451 53 18114174238423080336
15274700 208 16844157056609613530
15361156 5 17897467012090963060
15510800 12 18042129919834153179
15728490 51 18199747106535635486
15927050 60 17975129843223920361
20691028 202 8935004758911512071
21033650 10 16732968822633283261
21130935 74 18268424643538787834
21197605 99 18413108377652209318
21223535 225 14923933523394637335
21236236 1 18410293566763432912
21703447 108 18338506551407525272
21756936 100 9583519802744363401
23559900 14 18338791316851365273
23622692 118 18335423482095690349
255183 313 18124054351322194553
2838139 119 8862949355211154275
3004659 81 17895187865682245361
3383291 50 18114749338586626403
4073 2 18336829680954341208
437815 12 18334572499467259551
497634 4 18409731716490717372
50009960 94 17970894567695728434
5104073 3 18271520876465987552
5718773 13 18410290337095732343
5924683 9 18410297969221066385
5969126 39 18412256251381141381
6138700 20 18334574677053114915
6376802 137 18202009854062709953
6431902 208 18410854377986781687
6698420 124 17838901430089759577
7970288 3 18338517551151027075

> <PUBCHEM_SHAPE_MULTIPOLES>
572.2
20.96
4.38
0.97
17.42
0.37
0.11
-18.81
-0.73
-3.16
-0.05
-0.87
0.38
0.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
1230.098

> <PUBCHEM_SHAPE_VOLUME>
315

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$