54694202
  -OEChem-05042400503D

 39 41  0     0  0  0  0  0  0999 V2000
   -2.4105   -2.6672    0.8626 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8825   -2.8292    0.3594 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8092    1.8135    0.4048 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0719    0.2488    0.1617 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4696   -0.4482    0.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8914    0.0211    0.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2709   -1.1116    0.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4277    0.6458    0.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0612   -1.7274    0.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4300    0.5283   -0.8628 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6735   -2.0642    0.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9161    1.3024    0.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6483   -1.5666   -0.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8612    1.0229   -0.7212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8868    1.3526    1.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8997    2.2693   -0.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4625   -1.2237   -1.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8413    2.3700    1.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8539    3.2865   -0.8532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7290   -1.8729   -1.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8249    3.3369    0.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8344   -2.6872   -0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9669    0.7989    1.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5257   -0.8020    0.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4015   -0.2742   -1.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8131    1.3468   -1.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4192   -3.1145    0.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5216    0.2215   -0.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2363    1.3780   -1.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9215    1.8514   -0.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9057    0.6166    1.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1554    2.2382   -1.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1714   -0.5462   -2.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5953    2.4108    1.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8425    4.0383   -1.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3554   -3.6444    0.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5218   -1.7499   -1.9205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5678    4.1290    0.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6794   -3.2933    0.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 22  1  0  0  0  0
  2  9  1  0  0  0  0
  2 36  1  0  0  0  0
  3  8  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 11  2  0  0  0  0
  7 13  1  0  0  0  0
  9 11  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 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 18  1  0  0  0  0
 15 31  1  0  0  0  0
 16 19  2  0  0  0  0
 16 32  1  0  0  0  0
 17 20  1  0  0  0  0
 17 33  1  0  0  0  0
 18 21  2  0  0  0  0
 18 34  1  0  0  0  0
 19 21  1  0  0  0  0
 19 35  1  0  0  0  0
 20 22  2  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54694202

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
15
13
14
16
17
7
18
3
10
19
8
2
9
20
5
12
4
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.08
11 -0.15
12 0.12
13 -0.01
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.53
20 -0.15
21 -0.15
22 -0.11
27 0.15
3 -0.57
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.45
37 0.15
38 0.15
39 0.15
4 -0.29
5 -0.12
6 0.14
7 0.15
8 0.62
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 14 hydrophobe
1 2 donor
1 3 acceptor
5 1 13 17 20 22 rings
6 12 15 16 18 19 21 rings
6 4 5 7 8 9 11 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>
3

> <PUBCHEM_CONFORMER_ID>
0342913A00000001

> <PUBCHEM_MMFF94_ENERGY>
72.3136

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18342458162074766439
10670039 82 18335150830057582676
10871710 139 18337118950589754028
1100329 8 17978222764863911882
11578080 2 16771303268947802781
11582403 64 15579748065747285341
12035759 4 18188783879778372317
12553582 1 18267014140948416739
12788726 201 18336536179510078443
12954195 1 18271536342374123292
13140716 1 17906721858880676626
13149001 5 17482574995856896975
13540713 5 18336257934686540090
13583140 156 16590553341524926360
13911987 19 18045222897440269598
14178342 30 18339623574112222088
14955137 171 17906182002671078011
15309172 13 17836646319092840681
16087824 20 18410858738554980113
16752209 62 18341887519972172010
16945 1 18340482378329402378
17138139 8 17552872375791764405
17357779 13 18199457925981290423
1813 80 18056217992063474671
19591789 44 17906451022484833363
21041028 32 18194973061455036507
21049683 271 17754740756077080591
21197605 99 18196384624506762425
21236236 1 18412829101334081592
21501502 16 18338511937617910026
21641784 216 18261399982805101812
21756936 100 17131002949098839664
23175994 123 18120653793399925695
23227448 37 18337958861793919236
2334 1 17546719821674923978
23558518 356 18261671459203805666
238 59 16962354199253644893
25147074 1 18335694993370448250
266924 87 18409444795548093046
2748010 2 17762614393060891266
283562 15 18338515347711036986
3060560 45 17401760822680058263
350125 39 18340770446223441224
352729 6 17912920582798416011
469060 322 18335147543410458689
5104073 3 18268413678228818818
59554788 170 18126565858626697404
6438718 38 18060133207247025847
68521 5 18339360867630794031
70251023 43 17844793974800141870
7164475 11 18339350890432743750
81228 2 18337096926366549921

> <PUBCHEM_SHAPE_MULTIPOLES>
439.88
8.06
4.25
1.08
10.72
1.61
-0.09
-0.85
-1.68
-4.69
0.09
-0.56
0.13
-0.96

> <PUBCHEM_SHAPE_SELFOVERLAP>
938.653

> <PUBCHEM_SHAPE_VOLUME>
245

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$