162834
  -OEChem-05052411173D

 29 30  0     0  0  0  0  0  0999 V2000
    6.0342   -1.5646   -0.0102 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.0042    1.9494    0.0014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3054    1.3459    0.0023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6438   -1.2277   -0.0220 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2780   -0.7583   -0.0147 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9185    0.9074   -0.0089 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0072   -0.6024   -0.0076 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8773   -0.4762    0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5858   -0.3582   -0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3092    0.9417   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6233   -2.6637    0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1884    0.1228   -0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3282   -0.0968   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3942   -0.9815   -0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5285    1.2740    0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6965   -0.4817   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8307    1.7739    0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9146    0.8961    0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4390   -0.6488    0.9307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4825   -0.6471   -0.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2444   -2.9952    1.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9818   -3.0770   -0.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6264   -3.0815   -0.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0841   -1.7550   -0.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9264   -1.6160   -0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2202   -2.0549   -0.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7446    2.0166    0.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0019    2.8464    0.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9238    1.2999    0.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 10  2  0  0  0  0
  3 12  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  5 24  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  2  0  0  0  0
 15 27  1  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
162834

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.18
10 0.72
11 0.37
12 0.69
13 0.12
14 -0.15
15 -0.15
16 0.18
17 -0.15
18 -0.15
2 -0.57
24 0.37
25 0.37
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
4 -0.79
5 -0.49
6 -0.66
7 -0.55
8 0.43
9 0.56

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 5 donor
1 6 donor
1 7 donor
5 4 6 8 9 10 rings
6 13 14 15 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
7

> <PUBCHEM_CONFORMER_ID>
00027C1200000001

> <PUBCHEM_MMFF94_ENERGY>
49.3066

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.617

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18333729118161666733
10595046 47 18265615557799140740
10680689 15 17530963583819911205
11405975 8 18410292510232782626
12107183 9 17833267519448839107
12236239 1 18343019986873246328
13167823 11 18409727400074776594
13675066 3 18130783494893861234
14341114 176 18410298016433824144
15196674 1 18410855486204018116
15788980 27 18334579052864725018
17834072 33 18411419544264192166
17844677 252 18411145761299835928
18186145 218 17822283600309042134
200 152 18202282502712645952
20645477 56 18335422323224146925
20645477 70 18412546496923689406
21065198 57 18411136969601793384
21267235 1 18409737265450982315
21452121 103 18271795887485606976
21709351 56 18409442596408325598
23402539 116 18413384328313767278
23402655 69 18411982481575460708
23536379 177 18410292497685458258
23559900 14 18413103944691305418
26918003 58 18273213080099493234
3004659 81 18335140869838284650
335352 9 18410573942259904812
34797466 226 17703238428334878908
3545911 37 18411420596525950349
4073 2 18041565844715136690
4214541 1 18410573985415279685
42788 4 18410856555350097028
5104073 3 18412544336016712744
542803 24 17458067062278225292
559249 180 18410852127408113611
59755656 215 18268433443198744526
59755656 520 17022626355907690067
633830 44 17531247291995038392
7495541 125 17632012073798517762
77779 3 18410575119159973836
90127 26 18260275165425046616
9709674 26 18262805201768130538
9971528 1 17967533497713114700

> <PUBCHEM_SHAPE_MULTIPOLES>
340.64
13.99
2.05
0.59
2
0.41
0
1.53
-0.02
-0.86
-0.02
0.08
0.02
0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
714.154

> <PUBCHEM_SHAPE_VOLUME>
193.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$