364845
  -OEChem-05231322193D

 29 30  0     0  0  0  0  0  0999 V2000
    2.8947   -2.6305   -0.4608 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3179    1.6495   -0.6383 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8627   -0.3805   -0.6938 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4193   -0.2957   -1.4894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5701   -0.2200   -0.5436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2306    0.4524   -0.8999 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1270   -0.0274   -0.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7350   -1.2008    0.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4819    0.8315   -0.6373 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1256   -0.9769   -0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3316    1.2946    0.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8114   -1.1302    1.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5583    0.9022    0.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7231   -0.0787    1.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -0.5957    0.5096 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5660    1.6756    0.7271 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5801    0.7305    0.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1747   -1.3406   -1.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6674    0.1685   -2.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7685   -1.3614   -0.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0304   -2.0240    0.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3646    1.6027   -1.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6102    2.0920    0.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9395   -1.8936    2.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2680    1.7211    0.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5611   -0.0235    1.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1606   -1.3199    0.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7394    2.7081    1.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5412    1.0274    1.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2  6  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 21  1  0  0  0  0
  9 13  2  0  0  0  0
  9 22  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  2  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
 16 17  2  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
364845

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
17
6
7
26
24
10
23
16
20
25
12
9
11
18
5
22
8
19
21
15
14
4
3
13
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.18
10 0.18
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
2 -0.57
20 0.37
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.55
4 0.2
5 -0.14
6 0.57
7 0.12
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 donor
6 5 8 9 12 13 14 rings
6 7 10 11 15 16 17 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>
2

> <PUBCHEM_CONFORMER_ID>
0005912D00000001

> <PUBCHEM_MMFF94_ENERGY>
48.2352

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 13183028388777965507
11046707 91 16081084900883726221
11089746 13 16415468364243421008
11370993 144 18339646620748463305
11543360 7 8358253722721142001
11552529 35 17986953136254605015
12107183 9 17626395515122223419
12251169 10 18272650151357138460
12507560 40 18410857633798475045
12596602 18 17561366218362856707
12633257 1 18339630196857190930
12714826 92 16298097675495006373
128620 24 12179846108371426214
12892183 10 18341903995556130547
13296908 3 18113616793963572351
13533116 47 18341335479341333507
13583140 156 18059008501377949627
13675066 3 18333732403458019021
14123260 362 15482677896405445795
14252887 29 18334014973672573386
14341114 176 18410016532967503296
14386348 63 18040998423088771555
14445660 50 17989200486291637734
14790565 3 18050569848562409300
15239191 94 15791448244759218585
15375358 24 18334287660908845727
17349148 13 12973875988608049512
1813 80 16443353074097842519
18915474 69 13551479180293832369
19784866 170 18410574007022147612
20157964 124 17916865717193351213
20281475 54 17531534294726696767
20645477 70 18200018556679012470
21065199 12 18410014338391845001
21503847 285 17704078408537958992
22646028 1 13767921321366058496
22646028 28 14273450383785910801
23402539 116 12613023968668121606
23557571 272 17531515482580121428
23559900 14 18114751425581385990
26918003 58 18260823791451571448
2838139 119 17843119196224008193
341906 21 14836116641664030306
351380 3 14923944552712319049
42 15 18260551121331708909
5104073 3 18201142365300791778
5352402 22 18334301967429162419
5924683 9 18340484599297167995
602551 16 17095525123316448810
633830 44 17845367916213241948
90127 26 18130795529144532189

> <PUBCHEM_SHAPE_MULTIPOLES>
340.87
10.76
1.85
1.2
2.3
0.64
0.02
-0.38
4.23
-1.7
0.01
0.82
0.07
1.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
719.032

> <PUBCHEM_SHAPE_VOLUME>
190.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$