43737546
  -OEChem-04192406163D

 42 43  0     1  0  0  0  0  0999 V2000
   -4.0690    0.0311    1.4060 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1402   -1.7814    0.3407 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0417    0.6489    1.1355 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6968    0.7732   -0.7021 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1139   -1.1588   -0.5018 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7516   -1.6607    0.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2419    0.3098   -0.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9950   -1.4221   -0.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4341   -1.9180   -0.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4633   -1.2946   -0.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2751   -0.9077   -0.9475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1450   -2.2943    0.9859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0983   -0.7884   -1.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5183   -2.1749    0.7731 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5517    1.2165   -1.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0958   -0.1076    0.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6633    2.5578   -0.8095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3701    1.9755   -0.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1584    1.9616    1.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4646    2.9457    0.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3849    3.0882    0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8247   -1.2644   -1.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4397   -2.2672    1.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8300   -1.8797    0.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3045   -2.9730   -0.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1931   -1.4903   -1.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6652   -1.2591   -1.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9816   -2.1951   -0.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9203   -0.3904   -1.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2138   -2.8835    1.8260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4584   -0.1970   -1.9981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2065   -2.6720    1.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7065    0.9044   -2.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6615    0.5878   -1.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9050    3.2994   -1.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0560    2.2739   -1.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9590    1.7494    0.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9937    2.2120    2.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5465    3.9855    0.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6978    2.8115    0.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7823    3.3196   -0.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9145    3.9973    0.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 23  1  0  0  0  0
  3  7  1  0  0  0  0
  3 19  2  0  0  0  0
  4 16  1  0  0  0  0
  4 18  1  0  0  0  0
  4 34  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 22  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 15  2  0  0  0  0
  8 10  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 16  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  2  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 17  1  0  0  0  0
 15 33  1  0  0  0  0
 17 20  2  0  0  0  0
 17 35  1  0  0  0  0
 18 21  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 20  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
43737546

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.57
10 0.2
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.57
17 -0.15
18 0.3
19 0.16
2 -0.87
20 -0.15
23 0.4
29 0.15
3 -0.62
30 0.15
31 0.15
32 0.15
33 0.15
34 0.37
35 0.15
38 0.15
39 0.15
4 -0.73
5 0.51
6 0.1
7 0.17
8 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 cation
1 2 donor
1 3 acceptor
1 4 donor
6 3 7 15 17 19 20 rings
6 6 8 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
029B61CA00000001

> <PUBCHEM_MMFF94_ENERGY>
54.9652

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.52

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18129665329986125488
10928967 22 10375330975030318613
11089746 13 18338508639151559783
11405975 8 18334855047801412914
11595378 159 15936403399541869525
12173636 292 18269548506560565295
12596602 18 16805885229287909089
12633257 1 17315053679648727416
13878862 14 17753587089354239333
13965767 371 17895459423780085684
14251764 38 18341053995753966025
14466204 15 18047463431422556562
14848178 5 8430322299080467457
14848178 96 18409445886511828173
15238133 3 18408601453524193314
15239154 128 18411138047854934111
15295992 7 18259989266600723426
15342816 4 11815897833897827310
15475509 84 17177139405966104633
17868525 174 18264482880629252770
17959699 21 18413106143704011275
18186145 218 18260821605434933486
20832881 197 18190744133429045506
21033648 29 18259707804587613641
21475661 188 18336825299591781557
21503847 285 18335983090801386366
21734292 116 18411417293971127377
21864079 5 18408878551401773771
22289505 5 18272093769152602358
23559900 14 18342455911612714730
2838139 119 18268140973517245261
338550 245 18335703801879296028
3472631 163 18127407857570395949
474 4 18335980960249824103
495365 180 18131347561834581358
5104073 3 18186518830101329203
5895379 119 17202502017210319728
59124914 9 18190745219865237219
633830 44 18408877438931871927
76465 3 10375609082857475334
7808743 9 17974573799430529876

> <PUBCHEM_SHAPE_MULTIPOLES>
411.36
11.2
3.61
1.2
8.46
2.12
-0.15
7.89
0.53
-0.6
-0.42
-0.38
0.12
0.53

> <PUBCHEM_SHAPE_SELFOVERLAP>
857.657

> <PUBCHEM_SHAPE_VOLUME>
232.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$