43692215
  -OEChem-05092407363D

 39 40  0     1  0  0  0  0  0999 V2000
    3.7642    0.2532   -0.7919 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0660    0.5638   -0.3689 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2468    0.8359    1.0186 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5775    1.9958    0.7305 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0833    0.9560   -1.1228 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4736   -0.7820   -0.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6033   -1.1166    0.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3441    0.7061   -0.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9263    2.4126   -1.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4148   -0.0658    1.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2672   -1.7819   -0.8690 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9922   -2.4512    0.6245 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1216   -3.1165   -0.7525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5116    0.3650   -0.9873 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2514   -3.4511   -0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3205    0.7177    0.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6527    0.1433   -0.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3764    0.6127    1.7270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5923    0.2676    1.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4156    2.9353    0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1283    0.3964   -2.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5723    1.2727    0.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8743    3.0825   -0.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0089    2.5527   -2.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7732    2.7347   -2.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7588    0.6069    1.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0703   -0.5221    1.9472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1546   -1.5915   -1.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8709   -2.7291    1.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4548   -3.8959   -1.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5496    0.2718   -2.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5543   -4.4902    0.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5875   -0.1255   -0.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2762    0.7220    2.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4692    0.0996    1.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2017    2.2816    1.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4390    2.8270    0.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0552    3.9454    0.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3894    2.7426   -1.0524 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 22  1  0  0  0  0
  3  8  1  0  0  0  0
  3 18  2  0  0  0  0
  4 16  1  0  0  0  0
  4 20  1  0  0  0  0
  4 36  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7 10  1  0  0  0  0
  7 12  2  0  0  0  0
  8 14  2  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 16  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 12 15  1  0  0  0  0
 12 29  1  0  0  0  0
 13 15  2  0  0  0  0
 13 30  1  0  0  0  0
 14 17  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 17 19  2  0  0  0  0
 17 33  1  0  0  0  0
 18 19  1  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
43692215

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <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 0.16
19 -0.15
2 -0.87
20 0.3
22 0.4
28 0.15
29 0.15
3 -0.62
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.37
4 -0.73
5 0.51
6 0.1
7 -0.14
8 0.17

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 cation
1 2 donor
1 3 acceptor
1 4 donor
6 3 8 14 17 18 19 rings
6 6 7 11 12 13 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
029AB0B700000001

> <PUBCHEM_MMFF94_ENERGY>
58.0709

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.52

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18340772632462008688
10366900 7 17968948469971736746
10493431 412 18267302221532061592
11582403 64 16233300134769973189
12390115 104 18124325049718803104
12532896 13 18339079423309996874
12788726 201 17401499637150005118
13583140 156 17025403674866051794
14026960 21 18261664905151718300
14223421 5 18116994381994013909
14251757 17 11600002158731385485
14252887 29 18042138591472771969
14289901 80 18271238305966563625
14787075 74 17916297428395075087
14790565 3 18265334086938718565
15309172 13 18411415115857614789
15342168 16 18413388756615291081
15375358 24 17894628111585289005
1813 80 17269484136604861998
18785283 64 18410010997261262226
204376 136 18339079392627800552
20626108 58 13046234938783624265
20645477 70 18192417590162989335
20681677 76 18045488721365703557
21069387 34 11241973663457110281
21524375 3 18271515473038549350
22182937 141 17910108341772381968
2255824 54 18200313195651610286
23557571 272 17168709609609693885
23558518 356 17398384716582879224
23559900 14 16878784881375450282
23566358 27 18059300846627204223
2637199 183 18060146431340449686
31174 14 18193840344839139035
3729539 64 18124060974171736494
458136 41 18342181042042095034
469060 322 17025415958203675142
474 4 18343301470070730585
49207404 50 18187362108237996496
6049 1 17900544479968585783
621550 34 18334014960851001029
633830 44 18060708281397387917
6442390 28 18338805631745104706
7097593 13 17197423231320845051
74978 22 9222644718782628573
81228 2 17904468959512911858
9709674 26 17901374607348169917

> <PUBCHEM_SHAPE_MULTIPOLES>
390.78
8.1
3.41
1.36
2.83
1.82
0.15
-5.31
2.19
-4.06
-0.7
0.93
-0.35
0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
820.796

> <PUBCHEM_SHAPE_VOLUME>
219.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$