40344
  -OEChem-05122413493D

 34 36  0     1  0  0  0  0  0999 V2000
   -0.4154   -4.5279   -1.3287 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5946    1.8993   -1.3028 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4588    3.2194   -1.6292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4430    3.0240    0.7806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3788    0.6999    0.8280 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1025    1.6645   -0.6176 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5780   -0.6666   -0.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8597   -0.5437    0.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3990    0.4601   -0.2641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2682    1.9503   -1.0071 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0639    1.9563    0.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8052    0.2038    0.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1453   -1.8974   -0.7704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462   -1.7090    0.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3459    0.6469    1.9249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9572   -3.0246   -0.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2022   -2.9331   -0.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8405    0.9493   -0.3894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0646   -0.7797    1.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1543    0.7075    0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3786   -1.0215    1.5105 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4233   -0.2779    0.9619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6725    1.2160   -1.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8297   -1.9801   -1.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6415   -1.6858    0.8588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3349    0.4151    1.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4108    1.6113    2.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0444   -0.1045    2.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8494   -3.8030   -0.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2743   -1.3543    1.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9676    1.2870   -0.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5877   -1.7834    2.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9388    3.8635   -1.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4461   -0.4649    1.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 18  1  0  0  0  0
  3 10  1  0  0  0  0
  3 33  1  0  0  0  0
  4 11  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 23  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  2  0  0  0  0
 13 16  2  0  0  0  0
 13 24  1  0  0  0  0
 14 17  2  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 17  1  0  0  0  0
 17 29  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 30  1  0  0  0  0
 20 22  1  0  0  0  0
 20 31  1  0  0  0  0
 21 22  2  0  0  0  0
 21 32  1  0  0  0  0
 22 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
40344

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
7
4
3
8
5
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.18
10 0.59
11 0.57
12 0.09
13 -0.15
14 -0.15
15 0.3
16 0.18
17 -0.15
18 0.19
19 -0.15
2 -0.19
20 -0.15
21 -0.15
22 -0.15
24 0.15
25 0.15
29 0.15
3 -0.68
30 0.15
31 0.15
32 0.15
33 0.4
34 0.15
4 -0.57
5 -0.48
6 -0.7
7 0.09
8 0.12
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 3 acceptor
1 3 donor
1 4 acceptor
1 6 acceptor
6 12 18 19 20 21 22 rings
6 7 8 13 14 16 17 rings
7 5 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00009D9800000001

> <PUBCHEM_MMFF94_ENERGY>
80.8484

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.572

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17840060413965002736
11578080 2 17977075166703460901
12035758 1 17690279305249100722
12173636 292 18272083864346315216
12553582 1 17979068615644298494
12633257 1 18130797766859540817
13004483 165 18192977421616673683
13140716 1 18266178533343089371
13583140 156 17313386694902672985
13931106 250 18193809691630959598
14081887 123 17983276412383656048
15230672 131 18196383529338328390
15309172 13 18340485543519618560
16110190 28 17975959992015934642
16752209 62 18341033203410753455
16945 1 18272096049178784521
18785283 64 17763756390146255483
20261772 1 18336274491347233216
20291156 8 17977942719858239270
20510252 161 18202568388314801817
20600515 1 17771069585759591299
21421861 104 16827551324904339427
21452121 199 17049069889212111839
21731228 192 18267581304005786128
22112679 90 18193563491299765638
22182313 1 17901404294505335601
23402539 116 18130499851370642743
23559900 14 17845110600348410884
23598288 3 18187355511479381690
257057 1 17764577012462688695
2748010 2 17687473360275142127
3027735 51 18200008687013179231
34934 24 17907014328445663343
352729 6 18410010992570292309
427121 178 17199428899475022659
532947 4 17548687483495155006
58807428 26 18270417013567212403
6992083 37 18265905824584611603
7097593 13 18188762856498851754
7471813 234 17194312051263721423
81228 2 18269541909321499366
90316 7 18335137630615486865
90525 40 18335978679827801282
9862522 239 18337382725948007562

> <PUBCHEM_SHAPE_MULTIPOLES>
425.65
6.03
4.32
1.42
6.52
2.63
-0.17
-0.73
-2.51
-4.02
2.1
-0.17
-0.3
-1.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
927.222

> <PUBCHEM_SHAPE_VOLUME>
231.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$