57180719
  -OEChem-05092417033D

 46 47  0     0  0  0  0  0  0999 V2000
    2.9667    2.1068    0.3954 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5976    1.9329   -1.0995 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3203    3.4361    0.8611 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2978    0.9268    1.1728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5698   -0.1889   -0.7621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8736    0.9727   -0.3901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0534   -0.1949   -0.9652 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4879   -1.4510   -0.7902 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5298    0.9129   -0.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2105   -2.7385   -1.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8921   -1.3921   -0.9605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8165   -0.2141    0.3652 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1955   -0.3068   -0.4207 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3088   -3.5702    0.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2259    2.0744    0.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5394    2.1923   -0.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3286   -0.2586    0.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0851   -4.8683    0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5482    3.2776    0.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8318    3.3365    0.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0821   -0.3182    1.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2133   -5.6673    1.3502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3602    0.6583   -1.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3464   -1.0752   -1.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7053   -3.3229   -1.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2166   -2.5384   -1.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4373   -2.2896   -1.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5108   -1.0955    0.9444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5678    0.6571    0.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2693   -0.4173   -0.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3018   -3.8026    0.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8021   -2.9796    1.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6118    2.3022   -0.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6484    0.6287   -0.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5924   -1.1351   -0.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5791   -5.4794   -0.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0872   -4.6420   -0.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0584    4.1928    0.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3584    4.2744    0.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8654    0.5607    2.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1611   -0.3484    1.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8078   -1.2125    2.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7460   -5.0948    2.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7702   -6.5918    1.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2281   -5.9360    1.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4161    1.0758   -1.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1 15  1  0  0  0  0
  2 46  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 16  1  0  0  0  0
  7 12  1  0  0  0  0
  7 23  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
  8 13  1  0  0  0  0
  9 13  2  0  0  0  0
  9 15  1  0  0  0  0
 10 14  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 17  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
 14 18  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  2  0  0  0  0
 16 33  1  0  0  0  0
 17 21  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 22  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 20  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57180719

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 1.49
10 0.14
11 -0.15
13 -0.15
15 -0.01
16 -0.15
19 -0.15
2 -0.68
20 -0.15
27 0.15
3 -0.65
30 0.15
33 0.15
38 0.15
39 0.15
4 -0.65
46 0.5
5 -0.14
7 0.14
8 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 21 hydrophobe
1 22 hydrophobe
1 3 acceptor
1 4 acceptor
4 1 2 3 4 anion
6 5 6 8 9 11 13 rings
6 6 9 15 16 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
0368822F00000001

> <PUBCHEM_MMFF94_ENERGY>
42.9423

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.678

> <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 18272662250812761045
10411042 1 17980196392636485519
10493431 412 18055914544155786273
10967382 1 18342171219309581509
12553582 1 18126848201377317247
12592029 89 18341054107301153473
12788726 201 17328611435076483411
13140716 1 18339637961841453350
14790565 3 18196664101459451957
14844126 61 17544467558226752379
14863182 85 18263095447067851933
15420108 30 17917988399900969239
15475509 84 17842008693442281769
16945 1 18270389620039062029
19591789 44 18341332279194819012
19784866 9 18201726206027849057
20028762 73 17696193986628388151
20101258 96 17908423545891857154
20739085 24 18336835285386100061
21421861 104 18337675213590156593
21650355 55 17329985798619522310
21796203 349 17979103529660710691
22956985 138 18262235495857831826
2748010 2 16973631318778646916
3091708 16 9473320197140304295
3421961 26 18337961082608944379
43471831 8 18412259532335176724
5104073 3 17836067250254252432
58807428 26 18269825579094777960
633830 44 17916588794328580293
79837 15 17836084846671563731
81228 2 17047387104013877535
9841814 1 18198073482218898039

> <PUBCHEM_SHAPE_MULTIPOLES>
438.99
7.59
6.65
1.14
10.04
1.77
0.12
8.02
3.18
-9.13
2.34
-0.01
0.5
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
903.408

> <PUBCHEM_SHAPE_VOLUME>
253.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$