17623
 OpenBabel05082101303D

 25 25  0  0  0  0  0  0  0  0999 V2000
    1.3312   -1.2520   -0.2099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2023   -2.8695    0.3653 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8006    1.5212   -1.3560 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7843    1.0219    0.7111 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5315    0.7028    0.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8968   -0.6090    0.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4853    1.7198    0.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2157   -0.9036   -0.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8042    1.4252   -0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1693    0.1136   -0.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0746   -1.6953    0.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8335    1.3965   -0.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1042    1.6583    0.6329 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3768   -2.2299   -0.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2130    2.7461    0.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5193   -1.9187   -0.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9800    0.9778    1.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5467    2.2171   -0.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1961   -0.1154   -0.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9731    2.5383    1.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9277    1.8390   -0.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3519    0.7924    1.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1661   -3.0079   -0.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4860   -2.6640    0.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3102   -1.7297   -0.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2 11  2  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  2  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 12 13  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
17623

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
8
5
6
3
4
7
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.43
10 -0.15
11 0.63
12 0.57
13 0.06
14 0.28
15 0.15
16 0.15
17 0.37
18 0.15
19 0.15
2 -0.57
3 -0.57
4 -0.55
5 0.12
6 0.09
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 acceptor
1 4 donor
6 5 6 7 8 9 10 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>
3

>  <PUBCHEM_CONFORMER_ID>
000044D700000008

>  <PUBCHEM_MMFF94_ENERGY>
64.9261

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18411697699062377977
11680986 33 18408890637387432402
12423570 1 11686326062527375675
13132413 78 17765436439587075892
13140716 1 18339084783159780675
13380535 21 18339935874047967241
13380535 220 18194405489425682324
13380535 76 18339353175497412698
14128692 85 18128532657121208243
14614273 12 18335689581548209389
15490181 8 18262806283946609288
15536298 74 18201434736445696114
15775835 57 18273216421547399041
16945 1 18194125341778501801
193761 8 18411419539684868971
20645476 183 17752491116378464516
20871998 184 17907299106220608514
21501502 16 18342457006923684129
2334 1 18411139151529582313
23402539 116 18054493966357850205
23552423 10 18338231553662722971
2748010 2 18409173211891218135
2897 32 18338801087320993644
305870 269 18335976506447774992
3071541 158 18119248350639492229
528862 383 18334848398853759434
7364860 26 18271804566928261136
81228 2 17690565607631349579

>  <PUBCHEM_SHAPE_MULTIPOLES>
265.52
4.37
2.81
0.8
0.35
1.34
-0.12
-1.45
-0.27
-1.49
0.14
-0.24
-0.22
0.01

>  <PUBCHEM_SHAPE_SELFOVERLAP>
551.599

>  <PUBCHEM_SHAPE_VOLUME>
150.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
