69044551
  -OEChem-04272400553D

 35 37  0     0  0  0  0  0  0999 V2000
   -0.1396   -2.4288    1.3966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4305   -2.5529   -0.2537 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6408   -0.2069    0.1439 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7244   -2.4622   -1.8382 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8771    1.1485   -0.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3464    0.8103    0.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2808   -0.4076    0.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6595    1.7928   -0.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2338    1.5738   -0.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7720    0.9809    0.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6623   -1.1490    0.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2344    0.6709   -0.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9397   -0.7461    0.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3338   -1.6901    0.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4251    1.5130   -1.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5036    0.6149    1.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6802    1.0501   -0.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8100    1.6793   -1.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8884    0.7813    1.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2932   -2.2858   -0.6046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5416    1.3135    0.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5169    2.8558   -0.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4420    2.6278   -0.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3982   -2.1886    0.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7570   -1.4546    0.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8721    1.8010   -1.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0146    0.2065    2.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2117    0.7816    0.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100    2.1267   -0.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1575    0.5350   -0.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3188    2.0929   -1.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4581    0.4980    2.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6198    1.4431    0.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2406   -2.2154   -2.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2574   -2.8544   -2.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 20  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  4 20  1  0  0  0  0
  4 34  1  0  0  0  0
  4 35  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7 14  1  0  0  0  0
  8 22  1  0  0  0  0
  9 12  2  0  0  0  0
  9 23  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 13  2  0  0  0  0
 11 24  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 25  1  0  0  0  0
 14 20  1  0  0  0  0
 15 18  1  0  0  0  0
 15 26  1  0  0  0  0
 16 19  2  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 21  2  0  0  0  0
 18 31  1  0  0  0  0
 19 21  1  0  0  0  0
 19 32  1  0  0  0  0
 21 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69044551

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.57
10 0.05
11 -0.18
12 -0.14
13 -0.15
14 0.65
15 -0.15
16 -0.15
17 0.14
18 -0.15
19 -0.15
2 -0.57
20 0.63
21 -0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
3 0.33
31 0.15
32 0.15
33 0.15
34 0.37
35 0.37
4 -0.8
5 -0.2
6 -0.05
7 -0.24
8 -0.15
9 -0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 cation
1 4 donor
5 3 5 6 7 8 rings
6 10 15 16 18 19 21 rings
6 3 5 9 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
041D894700000001

> <PUBCHEM_MMFF94_ENERGY>
56.344

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.624

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18337108956432860664
12236239 1 17703507697447174241
12403814 3 17894346687483924669
12422481 6 18124627346992708971
12592029 89 18189334576416574555
12715332 25 18342453703851253398
12969540 114 18261381222329832725
13140716 1 18410849988930657866
13583140 156 16805591569035402585
14251751 93 18333447651368442547
14790565 3 18267591212586021952
15196674 1 18408886239467164474
15309172 13 18411142394377850257
16752209 62 18200297948375232959
16945 1 18269558243287594542
17492 54 18265028328970504711
17980427 23 18042965570668293268
18186145 218 18342743970536510588
19591789 44 18263924332647999066
200 152 18342170034647804193
20261772 1 18336274517217244169
204376 136 18411139100016322553
20602899 9 16845578620999735654
20645477 56 18334011713966858892
20645477 70 18195237820229185885
21033648 29 18336251375950258304
21236236 1 18339642373241974908
21501502 16 18265616666106554676
21524375 3 18410858746036703649
22182313 1 18058191516561745366
23184049 59 18336271149868224104
23227448 37 18261117430113300748
23402539 116 17917991655001070840
23419403 2 17551566181114799151
23558518 356 17753895227213798200
23559900 14 16734399179195571922
335352 9 18337390444774482414
34934 24 18335417967958477776
350125 39 18267027343572103873
3759504 43 17821733844542711658
5104073 3 18337948008955128584
53917941 68 18263907977586693852
559249 180 18409725171651206346
633830 44 17986119517250816557
6669772 16 18340773633152660526
69090 78 18411418405818342376
81228 2 17903907100285842673
8272917 22 17983015549372087109

> <PUBCHEM_SHAPE_MULTIPOLES>
410.47
8.69
2.67
1.09
5.51
1.95
0.09
-4.89
-0.15
-1.09
0.53
-0.92
0.32
-0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
909.942

> <PUBCHEM_SHAPE_VOLUME>
220.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$