3023838
 OpenBabel05082101313D

 29 29  0  0  0  0  0  0  0  0999 V2000
    2.6521   -0.1764   -1.4059 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8516    1.7008   -0.6474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1944    0.7852    0.9900 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8278   -1.7571    0.4660 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5006    1.9625   -0.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0538    2.2677    0.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7766    0.4780   -0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0755   -0.2111   -1.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0482   -1.2790   -0.7315 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4181   -0.4781    0.7887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7402    0.7925   -0.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4595   -2.0797    0.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6535   -0.2873    2.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4868   -1.7181   -0.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7033    2.4025   -1.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1788    2.4382    0.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0849    3.3541    0.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1927    2.0108    1.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5297    0.3272   -2.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1468   -0.6812   -1.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9938   -0.8246   -0.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2758   -1.9569   -1.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0609   -2.9818    0.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4356   -2.4010    0.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4667   -1.5358    1.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8644    0.6707    2.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4130   -0.4216    1.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9575   -1.0519    2.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9050   -2.6064   -1.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 14  1  0  0  0  0
  2  6  1  0  0  0  0
  2 11  1  0  0  0  0
  3 11  2  0  0  0  0
  4 10  1  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 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 12  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 13  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3023838

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
33
563
335
62
219
489
98
104
531
373
30
365
567
17
48
289
369
451
145
447
290
7
147
255
276
200
23
463
375
364
3
378
49
21
199
131
568
188
46
292
14
592
279
18
128
543
81
555
229
158
95
39
127
24
63
20
140
433
19
47
295
496
282
355
107
157
233
584
548
10
336
237
5
397
384
291
516
191
148
43
34
416
159
250
11
476
41
382
258
13
438
466
269
150
77
440
542
275
459
36
132
28
58
197
6
4
55
89
2
94
103
101

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.08
10 0.05
11 0.66
13 0.18
14 0.23
2 -0.43
29 0.15
3 -0.57
4 -0.57
5 0.18
6 0.28
7 -0.14
8 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 12 hydrophobe
1 3 acceptor
1 4 acceptor
5 1 4 7 10 14 rings

>  <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>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
002E23DE00000233

>  <PUBCHEM_MMFF94_ENERGY>
17.3756

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
11067466 332 17753328961186642391
13132413 78 8718011792910181144
13839132 238 7852988620338083472
14251711 518 17971188127786113259
14817 1 10790712801380628200
15001771 113 18413393133149906001
15775835 57 17458335347299794975
16945 1 18334298647619961036
17990270 104 18339912822641946077
18522853 303 11530775802945514881
19766037 51 18338526334237523159
20201158 50 18191292978487826871
20645476 183 17610352536365526949
20645477 70 17978215382157937231
20711983 138 16270248024989299134
20767249 145 10591757645703470126
22802520 49 18342747273297932366
23419403 2 16523896879098967872

>  <PUBCHEM_SHAPE_MULTIPOLES>
275.24
4.46
2.39
1.43
1.89
0.36
-0.35
-2.2
1.31
-0.12
-0.04
-0.24
-0.22
0.05

>  <PUBCHEM_SHAPE_SELFOVERLAP>
537.441

>  <PUBCHEM_SHAPE_VOLUME>
167.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
