2907
  -OEChem-05092413453D

 29 29  0     1  0  0  0  0  0999 V2000
    3.2423    2.7414   -0.4539 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0499   -3.1090   -0.0006 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8722    0.4645    0.7312 P   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7990   -0.8388    1.0568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4506    1.1309    2.0186 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3915   -0.0904   -0.1919 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8290    1.4085   -0.2565 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5648    0.7183   -1.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3865   -0.4345   -0.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5107   -1.4543   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2589    0.9219   -0.7905 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2035   -1.1597    0.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1951    1.4935    0.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0716   -1.7924   -0.6915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8670    0.3475   -2.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2370    1.4308   -1.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1240   -0.0277   -0.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9382   -0.9319   -1.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4107    2.2574   -0.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1333   -2.2474    0.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7954   -1.9201   -0.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6466    1.7320   -1.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8009    0.5461   -1.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5273   -1.9404    0.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7750   -0.8455    1.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6632    1.9785    1.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8912    0.7623    0.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4683   -2.2161   -1.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -1.1121   -1.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  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 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2907

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
15
51
30
14
22
59
66
21
9
62
64
45
49
42
46
6
61
41
17
3
60
37
32
38
58
36
28
4
56
31
63
29
5
40
44
20
24
10
33
48
35
26
65
55
2
13
39
18
8
7
11
43
53
50
12
16
23
19
27
47
25
54
57
52
34

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.29
10 0.28
11 0.27
12 0.27
13 0.29
14 0.29
19 0.36
2 -0.29
3 1.51
4 -0.55
5 -0.7
6 -0.81
7 -0.9
8 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
6 3 4 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
00000B5B00000001

> <PUBCHEM_MMFF94_ENERGY>
6.195

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
13380536 127 16558756697646600689
16945 1 18267592488285370849
17834072 14 18265599997285958866
20344682 6 18049149257783833277
20653085 51 18041843896497261013
20671657 53 18267018349942371030
21501502 16 18343303643656595513
21524375 3 18045780354336097624
21947302 44 18186791495957398044
22802520 49 18260269629375673615
228727 97 17631465607829591896
23114952 82 18333729104754382892
23402539 116 17171506999177174027
23419403 2 17264638644674247968
23532345 88 18341035367973972791
23557571 272 17313958548792622059
23559900 14 18339627959089286002
2748010 2 18041005050407841135
7364860 26 18411416211411833534
81228 2 17477494101596629506
81539 233 18262232352167864396

> <PUBCHEM_SHAPE_MULTIPOLES>
274
5.41
3.04
1.22
0.69
0.94
0.35
0.39
-1.45
-4.39
-0.27
0.5
-0.32
0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
494.689

> <PUBCHEM_SHAPE_VOLUME>
177.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$