5312411
  -OEChem-12272215073D

 45 44  0     0  0  0  0  0  0999 V2000
    8.2514   -0.1807    0.4791 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9945   -1.7016   -0.6436 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8811    0.9945    0.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0691    0.0767   -0.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4369    0.5030   -0.5232 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3998    0.6047    0.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5896    1.4527   -0.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5603   -0.3162   -0.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9419    0.9981   -0.7382 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9033    0.1677    0.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0657    1.9411   -0.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3334    0.2447    0.9283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0797   -0.6804   -0.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1311    1.6053    0.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3736   -2.0611    0.5551 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0709   -0.6886    0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1787   -2.9599   -0.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0987    1.9991   -0.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7713    1.0883    1.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8726   -0.9168    0.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1496   -0.0513   -1.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3376    0.4247   -1.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6621   -0.5010   -0.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5838    1.6122   -0.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3449    0.6857    1.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6665    1.5425    0.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3568    2.4550   -0.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6163   -0.3847   -1.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3652   -1.3322    0.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8655    0.9466   -1.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1341   -0.0288   -0.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0899    1.1900    0.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8755    0.1677    1.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0063    2.9475   -0.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9267    0.3697    1.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3922   -0.2079    1.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4984   -0.8065   -0.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0286   -0.2110   -0.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9079    2.3467    0.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9247   -1.9433    1.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4278   -2.5584    0.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3567   -3.9310    0.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1492   -2.5108   -0.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6441   -3.1301   -1.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0143   -0.7256    0.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 45  1  0  0  0  0
  2 16  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 16  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 14  2  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 17  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5312411

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
466
14
125
45
479
210
5
82
47
98
17
35
60
477
2
209
12
28
260
184
130
234
61
20
135
433
216
523
445
376
177
370
139
116
49
69
521
104
420
16
37
311
279
176
141
159
499
6
67
461
495
475
13
87
330
351
81
39
377
381
218
333
64
289
52
258
15
425
92
166
7
390
27
9
142
407
412
111
112
238
472
269
352
380
48
32
276

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.65
10 0.06
11 -0.29
12 0.14
14 -0.29
16 0.66
2 -0.57
34 0.15
39 0.15
45 0.5
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 17 hydrophobe
1 2 acceptor
3 1 2 16 anion
4 12 13 14 15 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00510F9B00000001

> <PUBCHEM_MMFF94_ENERGY>
2.3368

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.43

> <PUBCHEM_SHAPE_FINGERPRINT>
10087517 78 11312060933227704747
11315181 36 18334859407615107305
12091667 2 17560794403792277397
13964095 4 8646769997328522496
14251732 16 18410574011127438096
14251764 18 18131631201421815084
14251764 46 18272649021902448516
14344974 204 18129664235318890799
14598715 104 10665517378209864502
14671636 106 18338236080215738358
14729087 3 9871747983608253826
15716309 27 18342458153637903653
17780758 139 18060704975295911113
195137 175 12535341325193899882
20621476 66 10303821994871946059
20621476 8 9583524235155660248
21054139 6 18040152915948155147
21095123 145 17917429869384090092
21150785 3 13551195493630809137
21623969 137 17775008968259796734
22896161 15 18334576854421925996
23081809 10 16009023935223189560
23389318 12 17676491696088200278
23402539 116 16443064972340431005
270888 7 9871212526911911475
328311 84 18060422383453383198
33532 11 18188770540622878370
445580 167 17676775357203427012
5104073 3 15410312473181445498
57583515 80 9799686008872742516
59682541 35 17988637519706830568
5969126 39 16443057288400904293
9953998 17 18202849847098164809

> <PUBCHEM_SHAPE_MULTIPOLES>
338.11
25.96
2.26
0.81
26.2
1.28
-0.02
17.13
-2.39
-5.87
0.26
-0.35
0
0.36

> <PUBCHEM_SHAPE_SELFOVERLAP>
619.81

> <PUBCHEM_SHAPE_VOLUME>
213.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$