57998875
  -OEChem-04192405423D

 51 50  0     0  0  0  0  0  0999 V2000
   -3.7838   -3.7589    1.4976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1444   -2.6703   -0.3886 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5524    0.5872    0.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0393    0.4169   -0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3475   -0.6682   -0.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2920    1.6673    0.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8624   -0.5865   -0.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7806    1.5126    0.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5939   -1.8880   -0.4371 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0363    2.7738    0.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6140   -0.4468   -0.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0913   -1.7563   -0.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9072   -1.8015   -0.7834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9446    0.7952   -0.9647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5143   -3.0243    0.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5756    2.1353   -0.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4113    2.6330    0.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0316   -3.1044    0.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1285    2.2739   -0.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5944    2.5201    0.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9461    2.3898    0.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8907    1.4236   -0.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7835    0.8540    1.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7982    0.2101   -1.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7067   -0.4487    0.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1494   -0.9115   -1.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9618   -1.5104    0.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5198    1.8587    1.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    2.5372   -0.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2638    0.2252   -0.7273 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0613   -0.3150    0.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4264    0.6508    0.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5561    1.2974   -0.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2021   -2.7016    0.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4125   -2.1611   -1.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4028    3.6378    0.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2371    2.9748    1.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1705   -0.3885    0.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5527   -0.4139    0.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5186   -0.9698   -0.8347 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3062   -1.5140    0.8413 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5962   -2.6969   -0.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3865   -1.8422   -1.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9798   -1.8599   -1.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0211    0.7953   -1.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4370    0.7084   -1.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8024   -3.9417   -0.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0553   -2.9915    0.9994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9262    2.9472   -0.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1007    2.2416    0.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8225   -3.8260    1.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 51  1  0  0  0  0
  2 18  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  6  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  7  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  8  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 10  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 12  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 17  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 15  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 16  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 18  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 16 19  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 17 20  3  0  0  0  0
 19 21  3  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57998875

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
67
37
5
73
16
2
36
23
11
7
9
59
12
32
6
48
66
75
45
43
44
51
38
14
34
70
65
28
15
26
49
72
3
46
56
24
19
69
61
35
21
68
74
76
41
58
33
53
30
22
27
25
71
40
57
31
8
18
64
63
50
29
39
42
20
54
4
60
13
52
62
47
55
77
17

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.65
10 0.2
15 0.06
16 0.2
17 -0.2
18 0.66
19 -0.2
2 -0.57
51 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 12 hydrophobe
1 2 acceptor
3 1 2 18 anion
3 11 13 15 hydrophobe
3 14 16 19 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
0374FE1B00000001

> <PUBCHEM_MMFF94_ENERGY>
0.9392

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.506

> <PUBCHEM_SHAPE_FINGERPRINT>
11135609 99 18342457050216599780
11756154 67 18409730647281244212
12643181 29 18410854334878690613
12645989 146 18127127709396162751
14178184 131 18060413651115484190
14420673 8 18410574024560472447
14461889 52 18199173174293524688
15230672 131 18334569101984688945
15510800 12 17917723370638456150
17627616 140 18188196603879389635
20609170 109 12966270800413560783
20621476 30 18337109068276382497
21781051 124 17775294850906876468
395649 100 18408042905817441166
437795 150 17968104152337062619
445580 160 18411700988870183085
5047190 19 18187377553183447370
54583773 228 18337678611927990564
57828716 94 16154814735943380730
58902169 19 17531257145035482428

> <PUBCHEM_SHAPE_MULTIPOLES>
420.43
28.27
4.88
0.84
67.56
2.73
-0.08
23.18
5.48
-8.38
-1.15
-0.66
0.3
1.72

> <PUBCHEM_SHAPE_SELFOVERLAP>
782.902

> <PUBCHEM_SHAPE_VOLUME>
260.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$