24114
 OpenBabel05082101303D

 35 34  0  0  1  0  0  0  0  0999 V2000
    0.5195    1.3403   -0.5732 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7823   -0.8748   -0.5473 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5163    2.0360    1.3867 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3634   -1.0914    1.2589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8289    1.1508   -1.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2339    1.6232   -0.6819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7708    1.8130   -0.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4624    0.1971    0.1138 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1393   -2.5391   -0.6826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0151   -3.2286    0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4615    1.2944    0.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5901    1.2630    0.7515 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5680    0.6912   -0.8028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7450   -1.4300    0.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1188   -2.2449    0.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7409    0.0673   -0.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6276    1.3930   -2.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3205    2.7065   -0.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9532    1.1507   -1.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7920    2.9003   -0.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9329    1.5788    0.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8847   -0.1775    1.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2161   -2.1106   -1.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9199   -3.2766   -0.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4206   -4.0236   -0.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6506   -3.7018    0.9597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4639    0.1961    0.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0016    1.8278    1.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6418    1.5067    0.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1617    1.0339   -1.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2718   -0.1173   -1.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1165    1.5224   -0.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9260   -2.7892    0.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8291   -1.4424    1.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5569   -1.8219   -0.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2  8  1  0  0  0  0
  2 14  1  0  0  0  0
  3 11  2  0  0  0  0
  4 14  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 12  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 22  1  1  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 15  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
24114

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
182
269
210
550
28
653
45
43
351
138
390
289
588
25
266
348
338
357
557
27
44
21
233
584
591
244
9
443
7
532
573
450
8
5
121
234
623
223
196
67
608
239
366
143
478
197
585
274
659
400
59
82
467
113
211
26
91
601
251
133
621
10
51
48
66
622
455
205
498
461
275
2
131
140
32
272
646
249
317
354
617
16
120
481
263
41
477
439
201
86
132
311
81
17
290
413
522
246
33
159
158
88
606
4
72
198
566
517
610
14
15
626
419
568
318
264
301
297
116
35
430
429
12
386

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.43
11 0.66
14 0.66
2 -0.43
3 -0.57
4 -0.57
7 0.28
8 0.34
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 12 hydrophobe
1 15 hydrophobe
1 3 acceptor
1 4 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
00005E320000010D

>  <PUBCHEM_MMFF94_ENERGY>
19.4084

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10064457 181 18341629113349289001
104564 63 18120663688466284783
11680611 10 17753018847510615296
12715332 25 18339360765000179686
12716301 132 18267568273533985128
14251717 144 18194392300256375637
14251745 187 18339641247359143651
16945 1 18338233765428761012
17990270 104 17543624236743674557
18721546 61 18042408095958897306
201361 129 17983304728787118201
20388701 513 17690542500749618440
20645477 70 17973715884176887485
21041028 32 17540834105856196595
21160774 45 18334293201706769125
23419403 2 17273128231681616328
23530152 11 18337388249323572551
238 59 18047725158540430709
2748010 2 18268141148713884372
3250762 1 18054786458284630864
5282274 181 18193588673352412115
7832392 63 17259629669061753383
81228 2 17901937866138426545
8199 65 18193832639841552167
8272917 22 18051411765304999989

>  <PUBCHEM_SHAPE_MULTIPOLES>
285.22
4.81
3.52
1.06
1.18
2.93
0.12
-2.93
-0.38
1.49
0.08
0.01
-0.27
0.46

>  <PUBCHEM_SHAPE_SELFOVERLAP>
541.234

>  <PUBCHEM_SHAPE_VOLUME>
175.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
