132317558
  -OEChem-06192423303D

 34 35  0     0  0  0  0  0  0999 V2000
    2.7247    2.0300    0.4205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7784   -1.2079    0.2172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8190   -0.2051   -0.5466 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0538    1.0515    0.4740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2494   -1.9646    0.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9448    0.9668   -0.6797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2083   -1.4897   -0.8946 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2372    0.1243    0.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0959   -1.2729    0.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5280    0.6846    0.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2503   -2.0653    0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1040   -0.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6597   -0.1161    0.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5209   -1.4917    0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6954    1.1066    0.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7495    2.7970   -0.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0206    1.2523    0.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4328    0.8167    1.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3733    2.0948    0.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1021   -3.0438    0.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6907   -1.8376    1.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5442    1.8795   -0.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4354    0.9103   -1.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7083   -1.3933   -1.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9994   -2.2384   -1.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1670   -3.1454   -0.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6520    0.3267    0.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3995   -2.1202   -0.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0739    1.9217    0.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6437    2.5561   -1.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7849    3.8559   -0.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8534    2.6206   -1.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4743    2.1979    0.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6853    0.4610   -0.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 16  1  0  0  0  0
  2 12  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  2  0  0  0  0
 11 26  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 17  2  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132317558

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.36
10 0.08
11 -0.15
12 0.62
13 -0.15
14 -0.15
15 -0.14
16 0.28
17 -0.3
2 -0.57
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.66
33 0.15
34 0.15
4 0.14
5 0.14
6 0.3
7 0.3
8 -0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 17 hydrophobe
1 2 acceptor
6 8 9 10 11 13 14 rings
7 3 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
4

> <PUBCHEM_CONFORMER_ID>
07E3017600000001

> <PUBCHEM_MMFF94_ENERGY>
57.9594

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.38

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 228 18411420617784788360
10608611 8 18408881849815279081
10967382 1 18339358565797439610
10980938 120 18342175604523574267
11471102 20 18339919320779953598
12173636 292 17762056940249111476
12251169 10 18339361855963837019
13140716 1 18337944705666224594
13221675 6 18411132507094174398
13380535 21 18266180715344789438
13583140 156 16589120836560909584
14178342 30 17910092931176042080
14415576 193 18410857676336801693
15196674 1 18412261739879697547
15442244 35 18413105039507272986
15536298 74 18343581841288299218
16945 1 18336529565466157470
17834072 33 18342171177140233967
17844478 74 18041277681967729255
18186145 218 18408599245098665431
19422 9 18342174492375009847
20233049 118 17417807318566453808
20645477 70 18342172233280403575
20671657 1 18339644541958022276
21267235 1 18341621356200599587
21501502 16 18268140036533755958
21503847 285 18335423443546018376
22094290 62 18413103952959518938
221490 88 18336273396209966642
2255824 54 18335421270730318970
22854114 111 18408601478755933318
2334 1 18049998093708882806
23402539 116 17988349399909589966
23402655 69 18272086089086425582
23463225 33 18412543189049512247
23558518 356 18045216291548511362
23559900 14 18342174441051952962
25 1 18409165541269544494
2748010 2 17979902818699387462
335352 9 18340205172317893662
474 4 18261671583704739056
5104073 3 18410853269848036979
602551 16 16226631661520161387
633830 44 18411698790158294231
7364860 26 18341891918271734748
7832392 63 18271518779841497046
84936 182 18057319698594125480
9709674 26 18410578404847508699
9999458 23 18261115140547474767

> <PUBCHEM_SHAPE_MULTIPOLES>
333.13
7.8
2.53
0.78
6.97
0.69
0.08
1.89
-0.81
-1.85
0.3
0.02
0.09
-0.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
695.855

> <PUBCHEM_SHAPE_VOLUME>
187.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
