98403
 OpenBabel05082101313D

 41 40  0  0  1  0  0  0  0  0999 V2000
   -5.1978   -1.3086   -0.9171 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5238    0.6851   -0.6718 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1966    1.6871    0.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4929    1.1417    0.8652 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8844   -0.6234    0.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4881    0.7283   -0.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8045    1.2812   -1.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8070    0.2022    0.3536 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8390   -0.4847    1.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5682   -1.0343    1.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1992    0.0291    0.8835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7593   -0.1732   -0.7609 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0583   -0.5075   -0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8240   -1.7818   -0.7643 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3768    0.1588   -0.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1228    0.4290   -1.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4687    2.0146    1.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4320    2.5901   -0.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2608    0.3154    1.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9442    1.9284    1.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0344   -1.1017    0.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2714   -1.3324   -0.6677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0659   -0.0534   -0.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6944    1.5863   -0.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5099    2.0333   -2.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4092    1.8373   -0.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3927    0.5460   -1.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2981    0.9784    0.9514 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4048    0.1749    2.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9547   -1.4600    1.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0300   -0.7867    2.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9961   -1.7994    0.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5159   -1.4887    1.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4959    0.9404    1.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0577    0.6489   -1.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5208   -1.5708   -1.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7474   -2.3714   -0.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0794   -2.4275   -0.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5004    1.0948    0.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4563    0.3936   -1.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2054   -0.5022   -0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2 16  1  6  0  0  0
  3  4  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  9  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  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 12  1  0  0  0  0
  8 28  1  1  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  2  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
98403

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
22
117
396
337
224
179
537
362
161
578
21
178
400
4
319
56
38
289
420
464
290
387
142
15
592
413
549
462
8
490
169
70
567
272
327
426
2
344
43
162
356
129
503
375
24
473
232
80
341
152
278
419
599
329
10
208
81
257
47
543
370
560
307
67
65
3
486
87
340
547
515
71
143
350
82
46
582
126
401
17
501
402
146
310
23
7
52
376
61
86
25
446
64
118
62
353
26
386
42
51
318
55
203
411
94
366
471
326
306
454
167
377
585
539
1
479
516
205
339
271
60
73
481
457
262
474
538
18
140
489
84
63
432
76
453
385
443
467
597
173
394
522
93
66
9
388
111
274
395
33
445
188
19
74
96
378
323
523
5
184
114
36
509
379
303
270
40
6
210
11
277
553
41
14
441
354
351
508
27
58

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
11 -0.29
12 0.45
13 -0.28
14 0.14
15 0.14
34 0.15
35 0.06
8 0.06
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 10 hydrophobe
1 7 hydrophobe
3 13 14 15 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
000180630000018C

>  <PUBCHEM_MMFF94_ENERGY>
26.137

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
11089746 13 10665230388431373830
11401426 45 16588025714542619528
11458722 120 9655580703801263484
117890 112 11891340854977668710
11806522 49 18407762525640763564
12251169 10 13901904518719698153
12596602 18 15626218031015271522
12633257 1 14261345903721503887
12815109 37 17530963575050732313
14123255 52 8790884077577012169
14251718 22 18413106169458023292
14341114 176 15769771398850813243
14943859 89 7997964678600105625
14993402 34 17822015289602259706
15295992 7 11383532538606436606
15880784 105 17561080323817182643
17834072 14 18260268542448306377
17834072 33 18412263960736518340
17834072 8 17458340853885445487
17959699 21 12035454930034704406
1798214 20 18113332007625163635
18186145 218 17095527314034800833
18222031 100 18408036304099246872
193927 3 18336559260706394699
200 152 18261110772935025665
20233049 118 9007059049929068010
20432913 95 17989489601851773842
20621476 66 18189335672240630365
20645477 56 8862937290669229113
20645477 70 18041566931003920605
20671657 53 17822014185511172268
20711985 327 17918275372330414585
20724930 69 10737285736101231113
20871999 31 17603862274193883685
21256008 61 18040155115177171196
212847 35 9511455641711859426
221490 88 17532952694580185601
22646028 28 18412546505059637857
231179 274 10592049050554924257
23402539 116 18201718431656884637
23402655 69 15864065451640041701
23557571 272 18341612551686746657
23559900 14 17968377965086802752
2871803 45 18187363186390975362
4047638 21 7925908193027373082
465052 167 16558751217732548254
6430166 295 10519983759787869880
7495541 125 17275098449197155656

>  <PUBCHEM_SHAPE_MULTIPOLES>
302.82
11.18
1.51
1.2
3.12
0.02
-0.05
-4.16
2.19
-0.06
0.18
0.19
-0.1
-0.13

>  <PUBCHEM_SHAPE_SELFOVERLAP>
565.857

>  <PUBCHEM_SHAPE_VOLUME>
188.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
