68787
  -OEChem-04182420063D

 39 41  0     1  0  0  0  0  0999 V2000
   -4.6876    1.3964    1.8288 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3493   -2.6734   -1.6674 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8762   -2.2646    2.0012 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0582   -1.1005    1.1065 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6032   -1.4165   -1.5037 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7502   -0.0329    2.3744 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2862    0.1606    0.9428 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1675   -0.0334    0.4962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5440   -0.6940   -0.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5057   -2.3145    0.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9837    1.2322    0.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4672   -2.1498   -0.9809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1663    0.5988    1.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8930   -0.6395   -1.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2632   -1.2061    1.8332 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7393    2.5751    0.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8514    0.8473   -0.9176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8163   -1.4394   -2.9502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4992    0.6095    0.8656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8603    0.0000   -0.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3736    3.5497   -0.4169 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4859    1.8220   -1.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2471    3.1732   -1.4373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2525    0.5615    1.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4813   -2.5267    0.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1277   -3.1867    0.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8877    1.1138    2.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2278   -1.1299   -2.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0643    2.8817    1.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0897   -0.1858   -1.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5512   -2.2137   -3.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1124   -1.6807   -3.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1580   -0.4601   -3.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8931    0.0037   -0.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1886    4.6018   -0.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1711    1.5294   -2.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7424    3.9322   -2.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6142   -0.0380    2.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2922    0.8658    2.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 12  2  0  0  0  0
  3 15  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 15  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  5 18  1  0  0  0  0
  6 15  1  0  0  0  0
  6 38  1  0  0  0  0
  6 39  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 13 19  2  0  0  0  0
 13 27  1  0  0  0  0
 14 20  2  0  0  0  0
 14 28  1  0  0  0  0
 16 21  1  0  0  0  0
 16 29  1  0  0  0  0
 17 22  2  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 20  1  0  0  0  0
 20 34  1  0  0  0  0
 21 23  2  0  0  0  0
 21 35  1  0  0  0  0
 22 23  1  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68787

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
7
12
2
5
10
3
8
6
9
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.18
10 0.36
11 -0.14
12 0.57
13 -0.15
14 -0.15
15 0.69
16 -0.15
17 -0.15
18 0.3
19 0.18
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 -0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.37
39 0.37
4 -0.66
5 -0.48
6 -0.8
7 0.59
8 -0.14
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 6 donor
6 11 16 17 21 22 23 rings
6 8 9 13 14 19 20 rings
7 4 5 7 8 9 10 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
00010CB300000001

> <PUBCHEM_MMFF94_ENERGY>
87.7469

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.458

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17169575083884698268
10382601 240 18188791512199280073
107951 10 17464570811296310452
11578080 2 17196015843630998016
11640471 11 18196923590181342225
12422481 6 17910951344983657138
12633257 1 18113901537853442561
12644460 14 18124628364841480881
13134695 92 18042664161772252672
133893 2 17679273485943915334
14817 1 16673639419156602790
14840074 17 18189032310210137280
14955137 171 18409451392860017930
15238133 3 17173781541006494717
16752209 62 17560520724481220421
16945 1 17967526887325630256
17357990 137 18342452685801521005
17980427 23 18199732705225488017
1813 80 18192995915804093466
19765921 60 17833262399927404225
20600515 1 16694451619819568727
20645476 183 18194394713590217519
20691752 17 18126839391919292639
20739085 24 18337947879335911106
21524375 3 18119538883771094157
23175994 123 17460301166626308195
23419403 2 16878485865831281270
25 1 18193018086145752540
2637199 183 18127155140998379869
266924 78 17826201237390425423
2748010 2 17693936298266053821
298252 57 17984729910636404204
3286 77 17386291991568719891
3797600 57 18051988201233898883
394222 165 18263938780865586761
5845 1 11487078535003413445
6442390 28 17318758002572670673
6786 2 17173535559137832454
68419 9 17909813659422692922
6992083 37 17982694645925614698
81228 2 17396415009835781385
9981440 41 16904119094338810232

> <PUBCHEM_SHAPE_MULTIPOLES>
448.52
5.49
3.49
2.43
6.2
1.06
0.17
2.94
-1.79
-3.07
0.75
-0.86
-1.19
-2.52

> <PUBCHEM_SHAPE_SELFOVERLAP>
963.303

> <PUBCHEM_SHAPE_VOLUME>
246

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$