47002124
  -OEChem-06192423233D

 26 27  0     0  0  0  0  0  0999 V2000
    4.1139    0.1222    0.5382 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7284    0.1562   -1.3939 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5451   -0.6443    0.4360 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8458    1.3143    0.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8419   -0.9762    0.5397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7324   -0.0802    0.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7845    2.2835   -0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3014    2.4599   -0.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1745   -0.9157   -0.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2873   -2.1113   -0.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6800   -0.4742   -0.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9004   -1.1343    0.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7540    1.3620    1.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8429   -1.1313    1.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7600   -0.0335   -1.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349    1.9777   -0.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3149    2.9807    0.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1223    2.2762   -1.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1650    3.2748    0.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3055   -0.2593   -0.9983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0613   -1.0369    0.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5778   -3.0357    0.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8161   -2.2427   -1.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6134   -1.1414    1.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2990   -1.8602   -0.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6918   -1.6387    1.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 11  2  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  0  0  0  0
  3 24  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
47002124

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.29
10 -0.2
11 0.57
12 0.35
13 0.1
14 0.1
16 0.1
17 0.1
18 0.1
19 0.1
2 -0.57
20 0.1
21 0.1
22 0.1
23 0.1
24 0.37
3 -0.73
4 -0.19
5 -0.19
6 0.49
7 -0.2
8 -0.2
9 -0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
1 3 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
2

> <PUBCHEM_CONFORMER_ID>
02CD320C00000001

> <PUBCHEM_MMFF94_ENERGY>
21.7684

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17112978465984741493
10989021 7 18339082717027641112
12716758 59 18053670178782329578
12932764 1 18268164067155280514
13296909 8 18335695006144287724
14614273 12 18340770321420923831
16945 1 18339655472549342895
17834072 14 18336530711879540628
18380122 1 17989491818429425582
20711985 327 18128819822808364347
20711985 344 18126032427772329703
20871998 184 18271808977886165039
21296965 67 18410292557820534859
21524375 3 17540541214534510241
22213442 358 18268987755518888723
23402539 116 18341600529925267567
23419403 2 17902196182694123948
23552423 10 17764031663670348671
23557571 272 18202008707306395404
23559900 14 18269828723707378690
23598294 1 18337668607687920842
58734987 36 18266173018937370991
6333449 129 18341046298744738561
6338986 31 18339077193715425279
81228 2 18339658745298604929
88987 49 18266475208525565388

> <PUBCHEM_SHAPE_MULTIPOLES>
237.97
5.39
2.43
0.85
4.81
1.36
-0.12
-2.11
0.43
-1.93
-0.11
0.24
0.01
-0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
462.05

> <PUBCHEM_SHAPE_VOLUME>
146.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
