12300355
  -OEChem-04242405413D

 24 25  0     0  0  0  0  0  0999 V2000
   -3.8969    2.3609    0.0104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0799   -2.2534   -0.0188 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0067    0.0329   -1.1033 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.0126    0.0060    1.0918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9427    1.1476    0.0116 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0142    0.0582   -0.0048 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4017    0.0113   -0.0042 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.1922   -0.0429    0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2832   -0.0607    0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8864   -0.0188   -1.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8927   -0.0491    1.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9596   -1.2191   -0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9818   -0.0071   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2812   -0.0010   -1.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2874   -0.0312    1.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3240    1.2707    0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4423   -1.2043   -0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3542   -0.0129   -2.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3652   -0.0669    2.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3831    1.9959    0.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4671   -2.1854   -0.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7886    0.0177   -2.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7998   -0.0364    2.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0292    0.1061   -0.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 17  2  0  0  0  0
  3  7  1  0  0  0  0
  4  7  2  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  0  0  0  0
  5 20  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 24  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 14  1  0  0  0  0
 10 18  1  0  0  0  0
 11 15  2  0  0  0  0
 11 19  1  0  0  0  0
 12 17  1  0  0  0  0
 12 21  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
M  CHG  2   3  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
12300355

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.57
10 -0.15
11 -0.15
12 -0.14
13 0.13
14 -0.15
15 -0.15
16 0.69
17 0.62
18 0.15
19 0.15
2 -0.57
20 0.37
21 0.15
22 0.15
23 0.15
24 0.37
3 -0.52
4 -0.52
5 -0.54
6 -0.49
7 0.91
8 0.03
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 anion
1 4 acceptor
1 5 donor
1 6 donor
6 5 6 9 12 16 17 rings
6 8 10 11 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
6

> <PUBCHEM_CONFORMER_ID>
00BBB04300000001

> <PUBCHEM_MMFF94_ENERGY>
50.505

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.795

> <PUBCHEM_SHAPE_FINGERPRINT>
10680689 15 18411144644782276035
10912923 1 17894348891297681672
11471102 20 15913324689625175040
11796584 16 18199754657104498894
12236239 1 17675924296353370379
12500047 106 18342452617177093823
13167823 11 18334292063556584546
13675066 3 17775282785657737462
13760787 19 18335701607034372122
13760787 5 16153428342301724718
14386348 63 17632582651703455807
15219456 202 17703793600044134511
15375358 24 17561080280798697300
15653759 3 18202844370012587811
17834072 33 18113620122795276926
18186145 218 16153717530844526710
19026448 4 18131351908240855366
19026448 5 18113899360167892162
1986462 14 18413108363927829207
200 152 16732978752090833735
20279233 1 17775851211515119759
204376 136 15213308542753533698
20645477 56 18340492166987066217
20645477 70 16486696848898555388
21065201 7 18412544293083110122
21426921 1 18410293618983178141
22094290 60 18412263960551739467
2297311 6 18271538562381565829
23175994 123 16988849388324115921
23402539 116 18335697247652901900
23402655 69 15864616341341568575
23493267 7 18201718410239908403
23557571 272 18272661133710119405
23559900 14 18200881647900938014
4214541 1 18410856542481129824
474 4 17097502148603527436
573450 72 18261103058899384242
77492 1 17676488345728735691
77779 3 18410856560014322994

> <PUBCHEM_SHAPE_MULTIPOLES>
311.43
9.68
1.45
1.08
4.56
0.13
0
0.04
-0.03
-3
0
1.18
-0.01
-0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
675.414

> <PUBCHEM_SHAPE_VOLUME>
168.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$