64962673
  -OEChem-04162402343D

 39 40  0     1  0  0  0  0  0999 V2000
   -1.1853    2.2277   -1.4118 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2306    1.6633    1.4499 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8343   -2.1601   -1.9321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2872   -0.2359    0.1693 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2563   -0.2768   -0.6897 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0647    0.3929    0.5794 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2341   -1.5572   -0.2344 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9189    1.6526    0.6554 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5822    0.7150    0.7455 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4914   -1.3588   -1.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4788   -2.4993    0.9404 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5040    2.6530   -0.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4023    1.3091    0.5224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7098    0.0099    0.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0014   -3.8456    0.4742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2215    1.1053   -0.6049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5761   -0.8754    0.7320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5993    1.3155   -0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9540   -0.6653    0.6779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4658    0.4301   -0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3562   -0.2987    1.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5041   -2.0032   -0.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7745    2.1276    1.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1207   -0.1417   -1.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1905   -2.0809    1.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4390   -2.6730    1.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4932    3.0366   -0.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1702    3.5235   -0.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5613    2.2315   -1.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0119    2.1894    0.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6884    0.5183    1.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6787    0.9926   -0.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3610   -4.2776   -0.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0227   -4.5465    1.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0239   -3.7774    0.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2221   -1.7258    1.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0143    2.1645   -1.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6288   -1.3517    1.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5386    0.5942   -0.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 21  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 22  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 23  1  0  0  0  0
 11 15  1  0  0  0  0
 11 25  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
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 36  1  0  0  0  0
 18 20  1  0  0  0  0
 18 37  1  0  0  0  0
 19 20  2  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
64962673

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.18
10 0.57
14 0.12
16 0.18
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
24 0.37
3 -0.57
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.48
5 -0.73
6 0.36
7 0.36
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 15 hydrophobe
1 2 acceptor
1 3 acceptor
1 5 donor
3 8 12 13 hydrophobe
6 14 16 17 18 19 20 rings
6 4 5 6 7 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
6

> <PUBCHEM_CONFORMER_ID>
03DF407100000001

> <PUBCHEM_MMFF94_ENERGY>
80.6585

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.521

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18335416816801987661
10871710 139 16532024602290985404
10922049 32 18336826485002515056
11578080 2 16011822089109908398
12553582 1 17621331130136577883
12592029 89 18335696131394045434
12730499 353 18410015421161479563
13583140 156 16951946531021555904
14223421 5 18262232197443591849
14787075 74 18055916739147338011
15219456 202 18411138022085175629
15309172 13 18338796835567381281
15375358 24 18187357736573316261
15852999 172 18271251637450169594
16945 1 18191028910992221033
1813 80 16126146031163825030
18186145 218 18341626913877432368
19049666 15 18118961391443296453
19765921 60 18271799159459122531
19784866 170 18261111876826127185
20645477 70 18129937880547932559
21524375 3 18270675505978405098
22802520 49 18117275844444453781
23114952 82 18340778030771390476
23227448 37 17831300862984121820
23402539 116 18262788700308314525
23419403 2 17694834848147651502
23557571 272 18186524293542380861
23558518 356 18127433188406676296
23559900 14 18042410136116160495
238 59 18053347047097495093
25 1 18130506417795097096
2748010 2 18262819461128105419
3323516 105 18271255957807357367
495365 180 18127670661923168357
5262128 65 17628653967502691919
58051976 378 18410288125271899509
5845 1 12470295183150544890
6138700 20 18340489942515955174
7364860 26 18264482884523566283
81228 2 17332213894566392050
81539 233 18411695495622939766
84936 31 17917434193941527253

> <PUBCHEM_SHAPE_MULTIPOLES>
391.76
6.55
3.37
1.26
3
2.45
-0.32
-3.27
0.68
-2.07
-0.3
-0.34
0.1
1.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
811.101

> <PUBCHEM_SHAPE_VOLUME>
223.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$