3382682
  -OEChem-06192423183D

 38 39  0     0  0  0  0  0  0999 V2000
   -6.7598   -0.7605   -0.9016 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8703    2.4279   -0.3059 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9069    3.7583    0.2897 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2090    2.2799   -1.7160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7899   -1.3778   -1.1457 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8700    1.3908    0.6392 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5524    0.1974    0.5871 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1716   -0.4895   -0.7518 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5643   -2.7022   -0.0154 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2737    1.7713   -0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5074    2.2385    1.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2205    0.7795   -0.8900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2770    0.7222    0.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7528   -0.0286    0.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7827    1.7139    1.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4958    0.2550   -0.6802 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2363   -0.8151    1.4420 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1648   -2.1629    1.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0500   -1.8213   -0.9106 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6195   -3.1042    2.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5013   -2.3800   -2.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2133   -0.7940   -0.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5919   -1.0984    0.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9772    1.6691    1.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1403    3.0045    1.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3711    0.4001   -1.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3797    2.0860    2.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8068   -0.5110   -1.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9066   -0.4081    2.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0518    0.5912    1.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6274   -4.1345    1.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2237   -3.0689    3.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5854   -2.8418    2.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0553   -1.8168   -3.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5908   -2.3140   -2.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2093   -3.4295   -2.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8514   -0.4918    1.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6501   -2.1567    0.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  5 22  2  0  0  0  0
  6 14  1  0  0  0  0
  6 24  1  0  0  0  0
  7 13  1  0  0  0  0
  7 22  1  0  0  0  0
  7 30  1  0  0  0  0
  8 14  2  0  0  0  0
  8 19  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  2  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 25  1  0  0  0  0
 12 16  2  0  0  0  0
 12 26  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 18  2  0  0  0  0
 17 29  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 23  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3382682

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
60
28
73
57
44
36
54
76
8
11
62
27
63
5
47
3
40
16
41
53
72
67
51
56
45
70
68
59
34
4
2
55
48
52
39
17
31
29
69
37
49
58
7
26
74
14
18
50
33
75
32
25
10
20
43
71
21
23
46
13
38
64
19
61
22
65
6
30
24
15
66
35
9
42

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.29
10 -0.01
11 -0.15
12 -0.15
13 0.12
14 0.51
15 -0.15
16 -0.15
17 -0.15
18 0.17
19 0.48
2 1.45
20 0.14
21 0.14
22 0.57
23 0.35
24 0.42
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.65
30 0.37
4 -0.65
5 -0.57
6 -0.76
7 -0.55
8 -0.62
9 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 donor
1 8 acceptor
3 8 9 19 cation
6 10 11 12 13 15 16 rings
6 8 9 14 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
00339D9A00000001

> <PUBCHEM_MMFF94_ENERGY>
52.517

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.69

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 17896028854755209668
11796584 16 18335134328645589747
12403259 327 14836114455536343351
12553582 1 18119537543714683938
12596599 1 18056202362656418018
13464513 79 18412544301963240426
13533116 47 18342177812975423947
14251740 57 17988925574304939527
14251764 30 17272870709859504302
14848160 33 18335688430312195087
14863182 85 18341894142980469524
15003188 105 18261104184170974507
15183329 4 18334566912168501253
15324115 91 16588017988007575259
15342816 4 18263925449518987122
15664445 248 17749108936859860981
17492 54 17823158837983441740
17818456 19 18057614166258402233
1813 80 18337955588849569375
20291156 8 18341051800518489627
20388580 30 18410012122162346379
20645477 70 18409728508508265213
21421861 104 18341611546706136417
21731516 1 17975415716104594016
23503958 8 17487628424359714466
23559900 14 18130791097149590133
23728640 28 16388156164522826000
238 59 17968108550520073832
239999 70 18410575127634175734
345986 75 18271233925231855883
4340502 62 18119526789359492521
463206 1 18268143348148681027
59682541 52 18041820884648214487
7970288 3 18269840813492548631
8272917 22 18337107990070805693
960060 61 17531250526385312015

> <PUBCHEM_SHAPE_MULTIPOLES>
441.52
9.92
3.77
1.68
20.42
0.88
0.09
-6.73
2.85
-4.12
-0.52
-1.35
-1.04
-0.58

> <PUBCHEM_SHAPE_SELFOVERLAP>
907.658

> <PUBCHEM_SHAPE_VOLUME>
254.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
