87499
 OpenBabel05082101313D

 26 26  0  0  0  0  0  0  0  0999 V2000
    1.5426    0.3647    0.4238 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0503    0.5591   -1.8165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2415    2.3143    0.0826 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9167    0.0436    0.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6547   -0.0319   -0.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6975    0.1741    1.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0087   -1.3604   -0.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5861    0.9443    0.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7025    0.3235   -0.6537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0148   -1.3794   -0.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8775    0.5731    0.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3062   -1.7506    0.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2376   -0.7744    0.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3254    0.7675   -0.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3022   -0.5056    2.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7596   -0.0433    1.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6006    1.1882    1.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0533   -1.6728   -0.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5503   -1.4344   -1.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4929   -2.0823    0.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2982   -2.1496   -0.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6132    1.3234    0.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5867   -2.7997    0.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2430   -1.0636    0.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3126    2.6103   -0.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9308    3.0079    0.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  8  1  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  2  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
87499

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
11
5
19
22
18
12
6
1
4
16
10
7
23
9
2
8
14
15
17
20
21
13

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.43
10 -0.15
11 -0.15
12 -0.15
13 -0.15
2 -0.57
21 0.15
22 0.15
23 0.15
24 0.15
25 0.4
26 0.4
3 -0.9
4 0.28
5 0.09
8 0.1
9 0.63

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 cation
1 3 donor
3 4 6 7 hydrophobe
6 5 8 10 11 12 13 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
000155CB00000005

>  <PUBCHEM_MMFF94_ENERGY>
48.6931

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

>  <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18188216510756906739
10857977 72 18201729495677118985
11132069 177 18342175566127318547
11769659 78 17676765486920174427
12251169 10 17988079005779425112
12382932 28 18412262873740566338
12932764 1 17561079211647187942
13296909 8 18409438181050290333
13581323 91 18410577292302759767
15076042 46 18409175389291853237
15219456 202 17846501404883872678
15309172 13 16128373800550851862
16945 1 18408324358638723023
17804303 29 18269565935695750454
19049666 15 17914901924521592070
20361792 2 16805317799546265902
20510252 161 18272370828391450785
20528008 55 18201995534282892075
20645464 45 17704360965429690215
20671657 53 16877655803113518583
20715346 28 18060135410501769564
20871998 184 18272936046156156463
21650355 55 18338788026515337899
232386 152 18335989777843933263
23402539 116 18202271512329101133
23559900 14 18342178822087049310
2748010 2 17904779782011471917
369184 2 17918274251085097287
7364860 26 18192443071993076852
77492 1 17821738255247277708
90316 7 18335419045610725401

>  <PUBCHEM_SHAPE_MULTIPOLES>
250.81
5.8
1.67
1.08
2.98
0.14
-0.14
-1.06
2.09
-0.94
-0.04
0.79
0.12
0.23

>  <PUBCHEM_SHAPE_SELFOVERLAP>
515.362

>  <PUBCHEM_SHAPE_VOLUME>
145.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
