49856
  -OEChem-10091915253D

 36 35  0     0  0  0  0  0  0999 V2000
   -3.8006   -0.6728   -0.1461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8561    0.1740    0.4825 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5291   -0.2472    0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0370   -0.1456   -0.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7806    0.8995   -0.6751 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7892   -1.2715    0.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9351    1.7095    0.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2974    0.7813   -0.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6766    0.4305   -0.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5497    1.7359    0.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2909   -1.1550    0.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1720    0.5465    0.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1553   -0.7242    0.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6781   -2.0608   -0.3955 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3258   -0.2294    1.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1641   -1.2103   -0.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2433   -0.1851   -1.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4008    0.8232    0.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1536    1.8597   -0.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9802    0.8800   -1.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4472   -2.2425    0.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5729   -1.2457    1.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3750    2.5586   -0.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0986    1.8972    1.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8356   -0.1344   -0.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2774   -0.4306    0.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5251    0.2086   -1.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0465    2.6443    0.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6697   -0.2080    0.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8088   -1.9706    0.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5455   -1.2079   -0.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5955    1.3693   -0.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3488    0.7383    1.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2199   -2.8496    0.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4688   -2.2151   -1.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7611   -2.0925   -0.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  8  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 11  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  2  3  0  0  0
  8 25  1  0  0  0  0
  9 12  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49856

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
497
6
215
2
119
174
587
69
62
86
206
49
244
3
71
42
50
532
299
30
360
173
64
7
172
334
28
5
16
59
198
300
454
429
340
194
87
15
507
56
96
22
377
51
225
569
60
320
584
40
4
9
254
137
574
63
235
230
224
199
361
20
282
181
10
540
105
8
534
545
25
14
238
264
91
290
449
129
168
133
277
32
280
21
577
276
581
430
520
306
149
427
124
423
61
599
187
403
245
109
461
179

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
10 -0.29
12 0.28
13 0.66
14 0.06
2 -0.57
25 0.15
28 0.15
5 0.14
7 0.14
8 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 11 hydrophobe
1 2 acceptor
5 3 4 5 6 8 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0000C2C000000001

> <PUBCHEM_MMFF94_ENERGY>
2.4648

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
100836 57 9655575218996144556
10354089 29 13326853336196667920
10753850 27 18113615681756998832
12555020 224 17748828535666866883
12670543 26 13406787809850260472
13288520 33 18409449172272507933
13533116 47 18335422396281100648
13862211 1 18411419526778627775
13964095 4 17749384833122096029
14123256 34 18408610274627844802
1420 369 18341335517805875390
14251752 14 18040711429527537181
15183329 4 15647046045346146888
15501527 16 9583515429876591556
17834072 8 13695874718608266590
19784866 240 18260271840909440716
20374829 77 18411139147530163541
20526848 3 10231752306095550730
20621476 21 16806748346306039171
20621476 30 18116154548780158163
20767249 213 10519983764024899125
21637258 2 18334006199001529716
22224240 67 15913321390710471100
22896161 15 18410573990549004032
23402539 116 18408322159668617869
23402655 69 11097853008061829848
23559900 14 17895760736736320536
270888 7 9367078752556906871
2767999 5 9871747970823708738
293599 30 9151170952692396684
3004659 81 17967811665253510784
351380 3 18409444795426559166
465052 167 18343024406563353838
5104073 3 17773607194735939953
5283384 27 12103574039779521347
559249 180 18413388748800706159
59682541 35 18271515495183039800
59682541 52 13984926399891712744
7062679 6 9511463333549906714

> <PUBCHEM_SHAPE_MULTIPOLES>
276.37
18.55
1.79
0.72
6.88
0.13
0.02
13.73
-1.51
-0.83
0
0.14
-0.02
-0.98

> <PUBCHEM_SHAPE_SELFOVERLAP>
505.853

> <PUBCHEM_SHAPE_VOLUME>
175.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$