439191
  -OEChem-06042102403D

 23 22  0     1  0  0  0  0  0999 V2000
   -2.9476    0.7857   -0.2264 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.8911    0.7606    0.0577 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7351   -0.2838   -0.2702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6060   -2.8111   -0.0639 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6543   -0.1283    0.5971 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3762   -1.4622   -1.2394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3800    1.9724    0.7142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0380    0.0530    0.7167 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2407    1.6028   -1.1604 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0928    1.8842    1.2038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4602    1.2201   -1.5684 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1337    0.0018   -0.3052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0726   -1.7368    0.6974 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1955   -0.7435    0.9608 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0462   -1.1149   -0.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3323   -2.1398    1.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8295    0.1090    1.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9922   -1.2399    1.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0867   -3.4898   -0.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9230    2.7796    0.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9209    0.4650    0.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1138    1.1621   -2.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5623    1.6403    2.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1 11  2  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  2  0  0  0  0
  3 14  1  0  0  0  0
  4 13  1  0  0  0  0
  4 19  1  0  0  0  0
  5 15  1  0  0  0  0
  6 15  2  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
439191

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
53
30
39
2
34
38
22
13
31
24
44
3
5
7
64
15
46
23
33
62
35
55
58
9
37
57
51
47
45
59
4
49
21
63
27
50
25
11
61
17
29
16
54
56
20
60
65
6
40
14
42
48
28
18
52
36
43
12
8
32
41
26
19
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 1.51
10 -0.77
11 -0.7
12 -0.7
13 0.34
14 0.28
15 0.66
19 0.4
2 1.51
20 0.5
21 0.5
22 0.5
23 0.5
3 -0.55
4 -0.68
5 -0.42
6 -0.57
7 -0.77
8 -0.77
9 -0.77

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 10 acceptor
1 11 acceptor
1 12 acceptor
1 4 acceptor
1 4 donor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
4 1 7 8 11 anion
4 2 9 10 12 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
0006B39700000001

> <PUBCHEM_MMFF94_ENERGY>
-51.8831

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.909

> <PUBCHEM_SHAPE_FINGERPRINT>
13618510 140 18336546032022649725
14250199 8 18128533769644533501
15276787 5 15791999048408197744
15775835 57 17821444638471880581
18186145 218 18338524032034559119
19107657 9 18335998500933437589
20281407 28 8646772200804871114
20605781 55 18410849984055415419
20645477 56 18338801250946515056
20671657 1 18338513037013538826
21028194 46 18341055202343643082
21069387 34 16343157839734510102
21524375 3 18407762533961802891
230 275 18335138644201115659
23402539 116 18341324565370277703
23557571 272 17912654797727173040
25 1 18271811189762686866
305870 269 18041274370432185379
6333272 397 18260554437130896555
8050 44 18261950748331812469
81228 2 17832139798534385163
83771 10 10231751188844728539

> <PUBCHEM_SHAPE_MULTIPOLES>
257.7
6.58
2.29
1.15
0.52
0.66
-0.16
-3.94
-0.29
-0.02
0.02
0.13
-0.28
0.61

> <PUBCHEM_SHAPE_SELFOVERLAP>
473.736

> <PUBCHEM_SHAPE_VOLUME>
163.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
