4962071
  -OEChem-06192423193D

 30 31  0     0  0  0  0  0  0999 V2000
    3.5782   -2.1438   -0.8216 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2275   -1.7226    0.8692 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5397    0.2876   -0.0839 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0354    1.6482   -0.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9311    2.2841    0.6685 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5204    2.7666    0.4976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8007    0.0202   -0.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2751   -1.0963    0.7857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7929   -1.0968    0.9908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5261   -0.8544   -0.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6345    0.7361   -0.8761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1110    0.4773   -0.9526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4751   -0.7396    0.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8331   -0.5667   -0.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2298    1.8476   -1.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7284    2.9170    0.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1667    1.7642    1.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1703    2.5676    1.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3710    3.7236    0.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0136   -2.0622    0.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8270   -1.0262    1.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1070   -2.0520    1.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0677   -0.3134    1.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6095   -0.8632   -0.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3033   -1.6736   -1.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2735    1.5412   -1.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6308    1.3010   -0.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4295    0.4909   -2.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4974   -0.0128    0.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7468   -0.0478   -1.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4962071

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
25
19
3
20
5
23
12
30
18
16
28
7
35
10
24
36
14
2
13
26
29
17
21
38
27
37
32
9
34
33
15
11
22
31
8
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.29
11 -0.29
12 0.14
13 0.57
14 0.35
15 0.1
16 0.1
17 0.1
18 0.1
19 0.1
2 -0.57
26 0.15
3 -0.32
4 0.05
5 -0.2
6 -0.2
7 -0.03
8 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
6 7 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
004BB71700000001

> <PUBCHEM_MMFF94_ENERGY>
37.638

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18053661661967936564
107287 299 18120096331929321053
108231 29 18408611344380578746
12326174 3 17988094411948779540
13380535 76 17976247255589479969
15219456 202 18262513822702096305
161256 15 18261955257714982005
16945 1 18197501941876775025
17841504 4 18413110575867752049
18186145 218 18188475927077049509
18380122 1 17827639471998647921
19049666 15 18261663827278671553
20201158 50 18334007302708034459
20339313 130 18201725041600873798
20361792 2 18130785612175776862
20645477 70 18340474673527241399
20671657 53 18342743991895133686
20711985 344 17838054801940409850
20871998 22 18343018853001828212
21041028 32 18271822189147902745
21061003 4 18340780251316987315
21296965 67 18342460288157359582
21524375 3 17618494828191814736
23402539 116 18268147548806220166
23419403 2 16612862758811805622
23526113 38 18333453144716107562
23557571 272 17770782308867418614
2748010 2 18114740568072664911
458136 41 17833010594558277121
4663303 62 18341047522852531432
53812653 166 18187920707294575456
5493415 88 18334858320434071346
6049 1 18187370977751488651
7364860 26 18270397316530233164
77492 1 17060064799610444757
81228 2 17980764831467940032
84936 31 17845925338269030456

> <PUBCHEM_SHAPE_MULTIPOLES>
279.13
5.43
2.64
1.03
1.01
1.43
-0.01
-3.19
1.19
-2.27
-0.41
0.29
-0.13
1

> <PUBCHEM_SHAPE_SELFOVERLAP>
558.328

> <PUBCHEM_SHAPE_VOLUME>
165.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
