75195
  -OEChem-10091914273D

 38 40  0     0  0  0  0  0  0999 V2000
    4.2087    0.2043    2.9573 I   0  0  0  0  0  0  0  0  0  0  0  0
    4.3956    1.2287   -3.0563 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7831    4.9710    0.5204 I   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3499    0.9682   -0.3119 I   0  0  0  0  0  0  0  0  0  0  0  0
    5.3449    0.9606    0.0259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3952   -3.2044    2.6292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7184    3.6912    0.2104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8103   -0.9983    2.2724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1054   -0.3120   -0.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6116   -1.6869   -0.6138 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3389    0.0238   -0.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0004    0.6802   -0.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8861   -2.5347    0.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7905   -2.0696   -1.9289 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0229    0.3777   -1.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9482   -0.0276    0.9765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5507    2.0388    0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4219    0.3984   -0.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3594   -3.8185    0.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2636   -3.3536   -2.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3033    0.2889    1.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3779    0.6944   -1.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5479   -4.2280   -1.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4234    3.0480    0.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3373    1.3703   -0.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0183    0.6500   -0.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9001    2.7848    0.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7035   -2.1457    1.8335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5738   -1.3990   -2.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5126    0.4097   -2.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4018   -0.2936    1.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5046    2.2757    0.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7837   -0.6066   -0.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6047   -4.5198    0.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4116   -3.6720   -3.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9196   -5.2263   -1.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6159    0.8759    0.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2737   -2.9348    3.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5 26  1  0  0  0  0
  5 37  1  0  0  0  0
  6 28  1  0  0  0  0
  6 38  1  0  0  0  0
  7 27  2  0  0  0  0
  8 28  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  2  0  0  0  0
 13 28  1  0  0  0  0
 14 20  1  0  0  0  0
 14 29  1  0  0  0  0
 15 22  1  0  0  0  0
 15 30  1  0  0  0  0
 16 21  2  0  0  0  0
 16 31  1  0  0  0  0
 17 24  2  0  0  0  0
 17 32  1  0  0  0  0
 18 25  2  0  0  0  0
 18 33  1  0  0  0  0
 19 23  1  0  0  0  0
 19 34  1  0  0  0  0
 20 23  2  0  0  0  0
 20 35  1  0  0  0  0
 21 26  1  0  0  0  0
 22 26  2  0  0  0  0
 23 36  1  0  0  0  0
 24 27  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
75195

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 -0.08
10 0.03
11 0.03
13 0.09
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.08
20 -0.15
21 0.08
22 0.08
23 -0.15
24 0.1
25 0.1
26 0.08
27 0.54
28 0.63
29 0.15
3 -0.09
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.45
38 0.5
4 -0.09
5 -0.53
6 -0.65
7 -0.57
8 -0.57
9 -0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 hydrophobe
1 2 hydrophobe
1 3 hydrophobe
1 4 hydrophobe
1 5 donor
1 6 acceptor
1 7 acceptor
1 8 acceptor
3 6 8 28 anion
6 10 13 14 19 20 23 rings
6 11 15 16 21 22 26 rings
6 12 17 18 24 25 27 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
000125BB00000001

> <PUBCHEM_MMFF94_ENERGY>
105.1137

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.954

> <PUBCHEM_SHAPE_FINGERPRINT>
10074138 170 18053908944535859627
1100329 8 18267295616204604877
11488393 25 17842009792832713015
11578080 2 17056679523604504899
12160290 23 18334857246576190076
12553582 1 17833561463164671558
12788726 201 18117006678364231874
13140716 1 18124019393654151401
13149001 5 18124297549022244821
133893 2 17540539020001296829
13583140 156 16660945364151547669
13681431 1 17261584591844888787
13911987 19 18408601444702962909
15131766 46 15504371364180524004
15297060 5 18055937402082986188
15324884 4 17488467554053989804
15842332 3 17895186758050051596
1813 80 17624431065890355838
19319366 153 18040990752282267779
20101258 96 17979926230381644476
20567600 347 18267027154820142871
20600515 1 16828891397713115381
21524375 3 18335983051925193141
22149856 69 18052833451500261881
22956985 138 17757830031469373763
23366157 5 17543363661225766293
23419403 2 15325414615024795965
23557571 272 17988079032040066684
23558518 356 17831312605292677713
23559900 14 17334768687834303733
23598288 3 18116733969779489982
50150288 127 17607845877941541640
57527358 35 14173451738381424801
58260988 647 16199888184315633767
70251023 43 17619644908775226414
7364860 26 17550663314511240901
81228 2 18269543004537841591
9981440 41 18266740164905477665

> <PUBCHEM_SHAPE_MULTIPOLES>
600.49
8.21
5.71
2.63
4.16
0.3
0.3
5.49
-1.02
-6.48
0.01
4.07
-1.26
-1.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
1234.773

> <PUBCHEM_SHAPE_VOLUME>
357.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$