2920571
  -OEChem-04262416033D

 38 40  0     1  0  0  0  0  0999 V2000
    2.0771    1.5643    2.9919 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4386   -2.4111   -0.7466 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6003   -1.0086   -2.0802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1700    2.1802   -1.6223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3265    0.7775    0.2219 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2547   -0.5713   -1.5724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4455   -0.2750   -0.2724 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0010   -0.0339    0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9409   -1.6346    0.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9820   -0.4115   -0.9093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3660    0.5731    1.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3352   -0.1952   -0.6636 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6986    0.4219    0.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7120    0.8014    1.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9624   -2.1786    1.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6079    1.9154   -0.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5522    2.8288    0.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0605    0.6402    0.7993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5411   -3.4552    1.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8130   -3.5484   -0.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0104    0.2538   -0.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5588   -0.3428   -1.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8585    4.1095   -0.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5858   -0.2580   -1.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7176    0.6787    1.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3862    0.8607    1.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6206   -1.7494    2.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4835    2.2837    0.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0976    3.0744    1.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4173    1.1096    1.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7361   -4.2124    1.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2482   -4.3159   -0.7273 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0677    0.4148    0.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3989   -1.2051   -2.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2553   -0.6659   -2.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3305    3.8941   -1.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5385    4.7409    0.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9438    4.6794   -0.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  9  1  0  0  0  0
  2 20  1  0  0  0  0
  3 10  1  0  0  0  0
  3 34  1  0  0  0  0
  4 16  2  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 25  1  0  0  0  0
  6 12  1  0  0  0  0
  6 22  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 15  2  0  0  0  0
 10 12  2  0  0  0  0
 11 14  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
 17 23  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 21  2  0  0  0  0
 18 30  1  0  0  0  0
 19 20  2  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
 21 22  1  0  0  0  0
 21 33  1  0  0  0  0
 22 35  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2920571

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.18
10 0.08
11 -0.15
12 0.31
14 0.18
15 -0.15
16 0.57
17 0.06
18 -0.15
19 -0.15
2 -0.28
20 -0.01
21 -0.15
22 0.16
25 0.37
26 0.15
27 0.15
3 -0.53
30 0.15
31 0.15
32 0.15
33 0.15
34 0.45
35 0.15
4 -0.57
5 -0.73
6 -0.62
7 0.62
8 -0.14
9 -0.04

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 23 hydrophobe
1 3 donor
1 4 acceptor
1 5 donor
1 6 acceptor
5 2 9 15 19 20 rings
6 6 12 13 18 21 22 rings
6 8 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
6

> <PUBCHEM_CONFORMER_ID>
002C907B00000001

> <PUBCHEM_MMFF94_ENERGY>
49.0075

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.703

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18194696860450719741
11578080 2 18201166558451007200
11582403 64 16619476123531902233
11796584 16 18338520725849231654
12160290 23 18188188975890279651
12363563 72 17974572708208455179
12500047 106 18337956688387538374
12549972 3 18059277821433696082
12633257 1 16914282798909694691
12714826 92 18270415986959050574
12788726 201 18042138702957506483
13583140 156 18272357703451376930
13681431 1 17541095807003384135
13955234 65 17326059452073041713
15219462 58 18122309567416343762
15842332 3 17458611316444677456
16752209 62 17751059509195066339
17357779 13 18128524063007999311
1813 80 17977682122975939627
18219364 16 17489870479145792966
20600515 1 17537972029933574033
21033648 29 18340200770172302329
21792961 116 18059871554092759278
22182313 1 17845924260369877000
23493267 7 18412260606303555384
23557571 272 18193263307487834913
23559900 14 18264198291711471106
25 1 17843962538014811621
2748010 2 17845925338137447736
3729539 64 17545619858843792142
59755656 520 18263922146873603757
6049 1 18058729242361757896
6442390 28 18266183829792372953
7399639 24 17697021897276891480
81228 2 18335696200303347763
9981440 41 16625409182669716833

> <PUBCHEM_SHAPE_MULTIPOLES>
447.63
8.06
4.01
1.92
6.25
0.14
0.81
2.4
-1.26
-8.99
0.26
1.36
0.32
2.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
970.749

> <PUBCHEM_SHAPE_VOLUME>
246.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$