70914
  -OEChem-05032416223D

 24 23  0     1  0  0  0  0  0999 V2000
   -0.2115    2.8760    0.8156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1824    2.2965   -1.1523 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7412   -0.7158   -1.1964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4781   -1.6494    1.2169 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3135   -1.0392    1.0081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5154   -0.2555   -0.3807 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7489    0.5741    0.5142 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6499    0.0105    0.7923 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5767   -0.1075   -0.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7404    1.9775   -0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3180   -1.3010    0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9397   -0.6800   -0.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0262   -1.9863   -1.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3007    0.6234    1.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1451    0.6385    1.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5477   -0.9825    1.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7310    0.8839   -0.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1171   -0.7585   -1.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4481   -0.0719   -1.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5016   -2.9028   -0.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7914   -1.3202   -1.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3125   -2.2474   -1.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2212    3.7870    0.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6318   -1.0695   -0.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 23  1  0  0  0  0
  2 10  2  0  0  0  0
  3 12  1  0  0  0  0
  3 24  1  0  0  0  0
  4 11  2  0  0  0  0
  5 12  2  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 12  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 11 13  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70914

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.65
10 0.66
11 0.57
12 0.66
13 0.06
19 0.37
2 -0.57
23 0.5
24 0.5
3 -0.65
4 -0.57
5 -0.57
6 -0.73
7 0.36
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
3 1 2 10 anion
3 3 5 12 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0001150200000001

> <PUBCHEM_MMFF94_ENERGY>
16.391

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.716

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 16966604867982380229
12138202 97 18122059806245797716
12716758 59 17982166717335549850
12932764 1 18263372395570804744
18534176 82 18199183984398471876
20281407 28 18202847660116129726
20361792 2 18340487884403538287
20645477 70 17763728185735060223
20711985 327 18058457658525950575
20711985 344 18336252458344352569
20871998 184 18270410381905150207
20871998 22 18268419312407719577
21061003 4 17275105020423382474
21524375 3 17539686898257947576
23557571 272 18342168947920546408
23598294 1 18337959982580072906
7364860 26 17767120178662714681
7615 1 17676771968637474262
81228 2 18337956684018874129

> <PUBCHEM_SHAPE_MULTIPOLES>
233.21
5.18
2.61
1.15
3.2
2.12
-0.03
-4.67
-0.85
-1.52
-0.14
-0.04
-0.15
0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
449.07

> <PUBCHEM_SHAPE_VOLUME>
140.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$