132317776
  -OEChem-06192423313D

 37 38  0     1  0  0  0  0  0999 V2000
   -5.0087   -0.1083   -0.4971 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0788    0.8852    0.1215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7005   -0.3825   -0.4408 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8157    0.0157    0.9986 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7083   -0.1946    0.0161 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9702   -0.2706   -1.5554 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6025   -0.5003    0.8503 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6464   -2.0381    0.7453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3279    0.1379   -0.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0827   -2.5367    0.5676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7759   -1.8365   -0.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8743    0.3639   -0.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3199    0.7027    2.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8171    0.3843    0.4849 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6338    0.9595    1.7566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7545    1.8257   -0.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0178    0.3680   -0.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6868    2.6149   -0.7732 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0985   -0.3902   -2.4508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1056   -0.1953    1.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2060   -2.4885    1.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0403   -2.3764   -0.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2974    1.2258   -0.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8235   -0.1163   -1.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0826   -3.6202    0.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6435   -2.3460    1.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2883   -2.0923   -1.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8160   -2.1710   -0.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7197    0.9463    2.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3489    1.4878    2.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9544    2.2530    0.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6285    3.6902   -0.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5157    2.2328   -1.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0845   -0.6603   -1.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0324    0.4096   -3.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0407   -1.3596   -2.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0397   -0.3075   -1.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 17  2  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  2  0  0  0  0
  6 17  1  0  0  0  0
  6 19  1  0  0  0  0
  6 34  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  2  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 30  1  0  0  0  0
 16 18  2  0  0  0  0
 16 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132317776

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.57
11 0.3
12 0.62
13 -0.3
14 0.2
15 -0.15
16 -0.14
17 0.72
18 -0.3
19 0.3
2 -0.57
29 0.15
3 -0.66
30 0.15
31 0.15
32 0.15
33 0.15
34 0.37
4 0.31
5 -0.71
6 -0.73
7 0.26
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 18 hydrophobe
1 2 acceptor
1 5 acceptor
1 6 donor
5 4 5 13 14 15 rings
6 3 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
2

> <PUBCHEM_CONFORMER_ID>
07E3025000000001

> <PUBCHEM_MMFF94_ENERGY>
28.3405

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18336533916363396013
10591671 39 18187080651369440285
10610426 29 13398621728152888195
10615611 76 17096102306881562869
10670039 82 18187927227150260117
10681291 71 18337110056350865393
10730089 88 18202011992529252052
107951 10 18335430057938787263
11796584 16 18411135828000998514
12236239 1 17168134659069169690
12390115 104 18340493253856508785
12596602 18 16371015074947233305
12916748 109 18334576862663512721
13134695 92 16056594395766184096
13544592 145 18202846552140758662
13828863 39 14852475214469489206
14341114 328 16153716396846904277
15342168 16 14635160052955084518
15806764 133 18199756993001796393
15842332 3 17241308274652781866
18186145 218 17988916786764428579
19784866 240 15339128935037155164
200 152 15123512514302079987
20325693 3 18335708273187690239
204376 136 15068343427578051984
20626108 58 11815595511471582561
20645477 70 16988843904030459326
20671657 53 16128659656215025528
20871999 31 18337107963962988929
21618674 53 17022904566176362418
21756936 100 16805900558062968500
22079108 93 15141252069238034497
22122407 14 15719385101982436357
221357 26 17561075891806760513
22854114 59 13623525744871646225
22943178 12 17702372034630930867
23366157 5 17680415655530423227
23526113 38 17489012885846016523
23557571 272 18267865162995535024
23559900 14 18273495676653427562
23596394 208 17917714595624851918
2637199 183 18113340786337960601
32948 21 18411700959306500542
38570 142 16299253253889679950
4028521 119 18272923913116242297
46194498 28 18058447788707104020
474 4 15647053798278963964
4990 188 18059850670943732002
5104073 3 14418704761342285804
5161694 15 17988923383459700332
5281201 14 18060136582600976161
56616090 163 18338241466458097119
57210444 14 18342178838792690871
59682541 52 17345464882714414253
6049 1 17986953153275498171
633830 44 18130207299546700777
76465 3 12679171691964823285
7808743 9 18260824882737488781

> <PUBCHEM_SHAPE_MULTIPOLES>
359.35
10.95
2.14
1.7
3.4
0.4
0.17
-4.72
6.1
-3.53
-0.05
2.74
-0.14
1.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
739.297

> <PUBCHEM_SHAPE_VOLUME>
206.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
